Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3864. 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. 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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 09-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_N(CH3)4+_NBO_SCF.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; -------------------------- N(CH3)4+ Frequency NBO SCF -------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N -0.00001 0. 0. C 0.94002 -1.08896 0.45706 H 1.54975 -1.40691 -0.38887 H 1.57677 -0.69582 1.24981 H 0.35297 -1.92806 0.83087 C -0.88854 -0.53075 -1.0987 H -1.56303 0.26259 -1.4214 H -0.26459 -0.85293 -1.93258 H -1.46133 -1.37426 -0.71287 C -0.85138 0.4503 1.16221 H -0.20078 0.83152 1.94952 H -1.5261 1.23604 0.8219 H -1.4245 -0.40079 1.53051 C 0.7999 1.16941 -0.52057 H 0.11239 1.94963 -0.84774 H 1.43774 1.54497 0.27979 H 1.41072 0.83399 -1.35893 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000006 0.000003 0.000001 2 6 0 0.940017 -1.088956 0.457058 3 1 0 1.549751 -1.406906 -0.388865 4 1 0 1.576768 -0.695817 1.249807 5 1 0 0.352971 -1.928061 0.830869 6 6 0 -0.888538 -0.530753 -1.098703 7 1 0 -1.563025 0.262591 -1.421398 8 1 0 -0.264594 -0.852932 -1.932577 9 1 0 -1.461326 -1.374258 -0.712869 10 6 0 -0.851378 0.450297 1.162210 11 1 0 -0.200782 0.831521 1.949517 12 1 0 -1.526099 1.236037 0.821895 13 1 0 -1.424504 -0.400785 1.530511 14 6 0 0.799904 1.169411 -0.520567 15 1 0 0.112386 1.949629 -0.847740 16 1 0 1.437744 1.544972 0.279786 17 1 0 1.410720 0.833993 -1.358932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.509429 0.000000 3 H 2.128933 1.090162 0.000000 4 H 2.128943 1.090166 1.786512 0.000000 5 H 2.128935 1.090163 1.786515 1.786509 0.000000 6 C 1.509418 2.464872 2.686404 3.408882 2.686459 7 H 2.128933 3.408885 3.680043 4.232279 3.680041 8 H 2.128935 2.686475 2.445768 3.680063 3.028848 9 H 2.128904 2.686368 3.028635 3.679999 2.445710 10 C 1.509413 2.464880 3.408879 2.686474 2.686416 11 H 2.128931 2.686464 3.680075 2.445821 3.028747 12 H 2.128908 3.408875 4.232250 3.680075 3.680014 13 H 2.128917 2.686418 3.680010 3.028774 2.445708 14 C 1.509424 2.464874 2.686452 2.686413 3.408880 15 H 2.128929 3.408881 3.680070 3.680014 4.232268 16 H 2.128928 2.686398 3.028733 2.445691 3.679998 17 H 2.128940 2.686469 2.445810 3.028764 3.680082 6 7 8 9 10 6 C 0.000000 7 H 1.090165 0.000000 8 H 1.090161 1.786510 0.000000 9 H 1.090163 1.786514 1.786515 0.000000 10 C 2.464867 2.686393 3.408875 2.686440 0.000000 11 H 3.408877 3.680008 4.232270 3.680045 1.090165 12 H 2.686397 2.445675 3.679987 3.028752 1.090161 13 H 2.686432 3.028700 3.680055 2.445764 1.090165 14 C 2.464880 2.686494 2.686410 3.408870 2.464872 15 H 2.686471 2.445850 3.028751 3.680079 2.686398 16 H 3.408879 3.680101 3.680007 4.232242 2.686460 17 H 2.686417 3.028789 2.445703 3.680002 3.408881 11 12 13 14 15 11 H 0.000000 12 H 1.786513 0.000000 13 H 1.786516 1.786517 0.000000 14 C 2.686421 2.686435 3.408875 0.000000 15 H 3.028677 2.445716 3.680021 1.090167 0.000000 16 H 2.445768 3.028810 3.680047 1.090161 1.786515 17 H 3.680052 3.680021 4.232263 1.090164 1.786514 16 17 16 H 0.000000 17 H 1.786510 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 7 0 -0.000006 0.000004 0.000001 2 6 0 0.864167 -1.153963 0.447153 3 1 0 1.413073 -1.537864 -0.412949 4 1 0 1.560777 -0.799504 1.207123 5 1 0 0.224879 -1.934039 0.860973 6 6 0 -0.970316 -0.476695 -1.053373 7 1 0 -1.589194 0.363352 -1.369237 8 1 0 -0.407146 -0.865752 -1.901857 9 1 0 -1.595308 -1.262102 -0.627960 10 6 0 -0.766646 0.541992 1.181881 11 1 0 -0.057432 0.883325 1.936181 12 1 0 -1.387052 1.374137 0.848594 13 1 0 -1.393264 -0.251280 1.589962 14 6 0 0.872800 1.088665 -0.575663 15 1 0 0.239696 1.916626 -0.895230 16 1 0 1.569341 1.425668 0.192262 17 1 0 1.421638 0.687417 -1.427857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174694 4.6174630 4.6174352 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 213.0904921176 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.02D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181278352 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -10.41434 -10.41434 -10.41432 Alpha occ. eigenvalues -- -1.19646 -0.92556 -0.92556 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69897 -0.69896 -0.69896 -0.62247 -0.62247 Alpha occ. eigenvalues -- -0.58035 -0.58034 -0.58034 -0.57934 -0.57934 Alpha occ. eigenvalues -- -0.57934 Alpha virt. eigenvalues -- -0.13302 -0.06862 -0.06663 -0.06662 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02630 -0.01162 -0.01162 Alpha virt. eigenvalues -- -0.00426 -0.00425 -0.00425 0.03887 0.03887 Alpha virt. eigenvalues -- 0.03887 0.29164 0.29165 0.29165 0.29679 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44843 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54823 0.54824 0.54825 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62480 0.67851 0.67852 0.67852 0.67967 Alpha virt. eigenvalues -- 0.73002 0.73117 0.73119 0.73120 0.73826 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 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 -- 1.61880 1.63901 1.63902 1.69273 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86858 1.90598 1.91321 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66409 Alpha virt. eigenvalues -- 2.66409 2.66410 2.71266 2.71267 2.75277 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95984 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20525 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32454 3.96323 Alpha virt. eigenvalues -- 4.31130 4.33174 4.33175 4.33176 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.64880 -10.41435 -10.41434 -10.41434 -10.41432 1 1 N 1S 0.99272 0.00000 0.00000 0.00000 -0.00006 2 2S 0.03465 0.00003 0.00003 -0.00004 0.00049 3 2PX 0.00000 0.00001 -0.00001 -0.00001 0.00000 4 2PY 0.00000 0.00001 0.00002 0.00000 0.00000 5 2PZ 0.00000 -0.00001 0.00001 -0.00001 0.00000 6 3S 0.00362 0.00008 0.00006 -0.00009 0.00108 7 3PX 0.00000 0.00040 -0.00032 -0.00045 -0.00005 8 3PY 0.00000 0.00041 0.00054 -0.00002 -0.00006 9 3PZ 0.00000 -0.00037 0.00026 -0.00051 -0.00003 10 4XX -0.00835 -0.00003 0.00002 -0.00002 -0.00025 11 4YY -0.00835 -0.00012 0.00010 0.00015 -0.00023 12 4ZZ -0.00835 0.00009 -0.00015 -0.00007 -0.00025 13 4XY 0.00000 -0.00026 -0.00009 -0.00020 0.00001 14 4XZ 0.00000 0.00006 0.00026 -0.00021 -0.00003 15 4YZ 0.00000 0.00017 -0.00014 -0.00013 -0.00002 16 2 C 1S 0.00000 -0.21399 -0.63436 -0.53185 0.50494 17 2S -0.00003 -0.01089 -0.03216 -0.02686 0.02478 18 2PX -0.00015 0.00000 0.00034 0.00033 -0.00020 19 2PY 0.00021 -0.00021 -0.00048 -0.00030 0.00030 20 2PZ -0.00008 0.00013 0.00008 0.00023 -0.00011 21 3S -0.00017 0.00395 0.01122 0.00903 -0.00569 22 3PX 0.00004 0.00089 -0.00078 -0.00105 -0.00028 23 3PY -0.00005 0.00097 0.00130 -0.00005 0.00010 24 3PZ 0.00002 -0.00087 0.00057 -0.00118 -0.00016 25 4XX 0.00010 0.00181 0.00560 0.00475 -0.00464 26 4YY 0.00016 0.00196 0.00566 0.00467 -0.00465 27 4ZZ 0.00003 0.00186 0.00554 0.00472 -0.00464 28 4XY -0.00013 0.00004 -0.00011 -0.00005 -0.00001 29 4XZ 0.00005 0.00001 -0.00003 0.00011 0.00001 30 4YZ -0.00007 -0.00009 0.00001 -0.00005 0.00000 31 3 H 1S -0.00002 -0.00012 0.00008 -0.00008 -0.00015 32 2S -0.00004 -0.00110 -0.00117 -0.00176 0.00108 33 3PX 0.00004 -0.00005 -0.00006 0.00003 0.00005 34 3PY -0.00004 -0.00006 -0.00001 0.00003 -0.00002 35 3PZ 0.00000 0.00004 0.00012 0.00012 -0.00004 36 4 H 1S -0.00002 -0.00006 -0.00010 0.00013 -0.00013 37 2S -0.00004 -0.00081 -0.00207 -0.00070 0.00119 38 3PX 0.00004 -0.00007 -0.00001 -0.00006 0.00005 39 3PY -0.00003 -0.00006 -0.00010 -0.00006 0.00001 40 3PZ 0.00003 0.00004 -0.00010 -0.00006 0.00004 41 5 H 1S -0.00002 0.00014 -0.00004 -0.00005 -0.00016 42 2S -0.00004 0.00020 -0.00175 -0.00164 0.00103 43 3PX 0.00002 0.00003 0.00012 0.00010 -0.00003 44 3PY -0.00005 0.00004 0.00002 0.00007 -0.00005 45 3PZ 0.00002 0.00000 -0.00009 0.00005 0.00004 46 6 C 1S 0.00000 -0.12047 -0.15481 0.78277 0.57863 47 2S -0.00003 -0.00615 -0.00788 0.03969 0.02851 48 2PX 0.00017 -0.00015 0.00000 0.00047 0.00029 49 2PY 0.00009 -0.00012 -0.00016 0.00019 0.00015 50 2PZ 0.00019 0.00002 -0.00014 0.00052 0.00031 51 3S -0.00017 0.00232 0.00286 -0.01390 -0.00698 52 3PX -0.00004 0.00093 -0.00073 -0.00109 0.00009 53 3PY -0.00002 0.00095 0.00126 -0.00008 -0.00004 54 3PZ -0.00005 -0.00084 0.00061 -0.00123 0.00015 55 4XX 0.00012 0.00111 0.00130 -0.00693 -0.00530 56 4YY 0.00004 0.00109 0.00137 -0.00685 -0.00530 57 4ZZ 0.00014 0.00097 0.00142 -0.00694 -0.00529 58 4XY 0.00006 0.00010 0.00006 -0.00001 -0.00001 59 4XZ 0.00013 0.00001 -0.00004 -0.00011 0.00000 60 4YZ 0.00007 0.00000 0.00009 -0.00003 0.00000 61 7 H 1S -0.00002 -0.00007 -0.00016 -0.00001 -0.00014 62 2S -0.00004 -0.00063 -0.00114 0.00183 0.00133 63 3PX -0.00004 -0.00006 0.00002 -0.00005 -0.00004 64 3PY 0.00000 -0.00005 -0.00003 0.00015 0.00006 65 3PZ -0.00004 0.00006 -0.00005 0.00001 -0.00003 66 8 H 1S -0.00002 -0.00011 0.00012 0.00004 -0.00015 67 2S -0.00004 -0.00082 0.00024 0.00211 0.00130 68 3PX -0.00002 -0.00004 -0.00002 0.00014 0.00004 69 3PY -0.00002 -0.00007 -0.00004 -0.00006 -0.00002 70 3PZ -0.00005 0.00003 0.00005 -0.00006 -0.00007 71 9 H 1S -0.00002 0.00014 0.00000 0.00006 -0.00016 72 2S -0.00004 0.00047 -0.00034 0.00223 0.00125 73 3PX -0.00004 0.00001 0.00008 -0.00002 -0.00005 74 3PY -0.00003 0.00003 -0.00005 -0.00011 -0.00006 75 3PZ -0.00003 0.00000 -0.00006 0.00012 0.00003 76 10 C 1S 0.00000 -0.40261 0.73088 -0.26426 0.46894 77 2S -0.00003 -0.02044 0.03696 -0.01332 0.02295 78 2PX 0.00014 -0.00024 0.00035 0.00000 0.00019 79 2PY -0.00010 0.00001 -0.00032 0.00008 -0.00011 80 2PZ -0.00021 0.00032 -0.00048 0.00027 -0.00027 81 3S -0.00017 0.00724 -0.01259 0.00436 -0.00506 82 3PX -0.00003 0.00094 -0.00076 -0.00104 0.00005 83 3PY 0.00002 0.00093 0.00127 -0.00005 -0.00025 84 3PZ 0.00005 -0.00090 0.00062 -0.00117 -0.00031 85 4XX 0.00008 0.00356 -0.00646 0.00229 -0.00433 86 4YY 0.00005 0.00349 -0.00647 0.00231 -0.00433 87 4ZZ 0.00017 0.00359 -0.00648 0.00246 -0.00432 88 4XY -0.00005 0.00004 0.00009 0.00005 -0.00001 89 4XZ -0.00012 -0.00011 0.00005 0.00003 0.00000 90 4YZ 0.00008 -0.00004 -0.00008 0.00006 0.00002 91 11 H 1S -0.00002 -0.00008 0.00002 0.00016 -0.00014 92 2S -0.00004 -0.00137 0.00195 0.00009 0.00108 93 3PX -0.00001 -0.00009 0.00014 -0.00003 0.00003 94 3PY 0.00002 -0.00008 -0.00003 -0.00004 0.00003 95 3PZ 0.00005 0.00002 0.00007 -0.00003 0.00005 96 12 H 1S -0.00002 -0.00010 -0.00008 -0.00011 -0.00015 97 2S -0.00004 -0.00146 0.00146 -0.00125 0.00101 98 3PX -0.00003 -0.00004 -0.00007 0.00006 -0.00003 99 3PY 0.00003 -0.00009 0.00008 0.00002 0.00006 100 3PZ 0.00003 0.00006 -0.00010 0.00006 0.00000 101 13 H 1S -0.00002 0.00012 0.00008 -0.00003 -0.00017 102 2S -0.00004 -0.00036 0.00227 -0.00085 0.00092 103 3PX -0.00003 0.00004 -0.00002 0.00009 -0.00004 104 3PY 0.00000 0.00007 -0.00015 0.00002 -0.00004 105 3PZ 0.00004 -0.00001 0.00001 0.00006 0.00004 106 14 C 1S 0.00000 0.87395 0.16004 -0.14406 0.41937 107 2S -0.00003 0.04419 0.00806 -0.00723 0.02044 108 2PX -0.00016 -0.00046 0.00000 0.00016 -0.00017 109 2PY -0.00019 -0.00056 -0.00021 0.00008 -0.00021 110 2PZ 0.00010 0.00033 -0.00001 0.00007 0.00013 111 3S -0.00017 -0.01502 -0.00263 0.00226 -0.00420 112 3PX 0.00004 0.00094 -0.00075 -0.00103 -0.00029 113 3PY 0.00005 0.00097 0.00125 -0.00004 -0.00036 114 3PZ -0.00003 -0.00088 0.00060 -0.00118 0.00005 115 4XX 0.00010 -0.00774 -0.00138 0.00135 -0.00388 116 4YY 0.00015 -0.00776 -0.00153 0.00127 -0.00388 117 4ZZ 0.00005 -0.00772 -0.00137 0.00125 -0.00390 118 4XY 0.00012 -0.00008 0.00000 0.00009 0.00002 119 4XZ -0.00007 0.00007 -0.00008 0.00005 0.00000 120 4YZ -0.00008 0.00007 0.00003 0.00007 -0.00001 121 15 H 1S 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4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 15 H 1S 0.04380 0.02552 0.03217 0.00448 -0.00030 122 2S 0.02313 0.02099 0.02691 0.00377 -0.00007 123 3PX 0.00068 0.00005 0.00016 0.00002 0.00000 124 3PY 0.00093 0.00033 -0.00009 0.00011 -0.00004 125 3PZ 0.00013 0.00005 0.00012 0.00048 0.00000 126 16 H 1S 0.04381 0.02295 0.00397 0.03524 -0.00052 127 2S 0.02314 0.01919 0.00340 0.02908 0.00000 128 3PX 0.00066 0.00000 0.00010 0.00036 0.00000 129 3PY 0.00013 0.00012 0.00032 0.00008 -0.00001 130 3PZ 0.00095 0.00023 0.00002 -0.00002 -0.00006 131 17 H 1S 0.04381 0.01362 0.01159 0.03696 -0.00106 132 2S 0.02314 0.01142 0.00948 0.03077 -0.00092 133 3PX 0.00040 0.00015 0.00004 0.00033 0.00000 134 3PY 0.00030 0.00000 0.00024 0.00006 -0.00001 135 3PZ 0.00104 0.00029 0.00015 -0.00005 -0.00006 116 117 118 119 120 116 4YY 0.00105 117 4ZZ -0.00006 0.00087 118 4XY 0.00000 0.00000 0.00165 119 4XZ 0.00000 0.00000 0.00000 0.00133 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00099 121 15 H 1S 0.00038 -0.00123 0.00287 0.00041 0.00064 122 2S 0.00103 -0.00181 0.00052 0.00008 0.00012 123 3PX -0.00007 -0.00001 0.00002 0.00000 -0.00002 124 3PY 0.00000 -0.00005 0.00006 -0.00001 0.00002 125 3PZ 0.00000 0.00001 -0.00001 -0.00003 -0.00002 126 16 H 1S -0.00126 0.00055 0.00047 0.00293 0.00060 127 2S -0.00180 0.00093 0.00009 0.00054 0.00012 128 3PX -0.00002 -0.00005 0.00001 0.00004 -0.00002 129 3PY 0.00001 0.00001 -0.00004 0.00000 -0.00001 130 3PZ -0.00005 0.00000 -0.00002 0.00002 0.00002 131 17 H 1S -0.00096 0.00085 0.00052 0.00207 0.00135 132 2S -0.00132 0.00140 0.00009 0.00039 0.00024 133 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 134 3PY 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 135 3PZ -0.00006 0.00001 -0.00001 0.00003 0.00004 121 122 123 124 125 121 15 H 1S 0.21393 122 2S 0.09195 0.10133 123 3PX 0.00000 0.00000 0.00021 124 3PY 0.00000 0.00000 0.00000 0.00035 125 3PZ 0.00000 0.00000 0.00000 0.00000 0.00016 126 16 H 1S -0.00040 -0.00527 0.00005 -0.00001 0.00004 127 2S -0.00527 -0.01262 0.00011 -0.00006 0.00012 128 3PX 0.00005 0.00008 0.00000 0.00000 0.00000 129 3PY 0.00002 0.00008 0.00000 0.00000 0.00000 130 3PZ 0.00002 0.00000 0.00000 0.00000 0.00000 131 17 H 1S -0.00040 -0.00527 0.00004 0.00003 0.00002 132 2S -0.00527 -0.01262 0.00006 0.00001 0.00009 133 3PX 0.00004 0.00009 0.00000 0.00000 0.00000 134 3PY 0.00005 0.00015 0.00000 0.00000 0.00000 135 3PZ -0.00001 -0.00006 0.00000 0.00000 0.00000 126 127 128 129 130 126 16 H 1S 0.21394 127 2S 0.09196 0.10134 128 3PX 0.00000 0.00000 0.00029 129 3PY 0.00000 0.00000 0.00000 0.00016 130 3PZ 0.00000 0.00000 0.00000 0.00000 0.00028 131 17 H 1S -0.00040 -0.00527 0.00000 0.00002 0.00007 132 2S -0.00527 -0.01263 -0.00002 0.00003 0.00016 133 3PX 0.00000 0.00002 0.00000 0.00000 0.00000 134 3PY 0.00001 0.00002 0.00000 0.00000 0.00000 135 3PZ 0.00007 0.00012 0.00000 0.00000 0.00000 131 132 133 134 135 131 17 H 1S 0.21394 132 2S 0.09195 0.10133 133 3PX 0.00000 0.00000 0.00023 134 3PY 0.00000 0.00000 0.00000 0.00013 135 3PZ 0.00000 0.00000 0.00000 0.00000 0.00036 Gross orbital populations: 1 1 1 N 1S 1.99176 2 2S 0.77962 3 2PX 0.82472 4 2PY 0.82472 5 2PZ 0.82470 6 3S 0.88668 7 3PX 0.41425 8 3PY 0.41426 9 3PZ 0.41428 10 4XX -0.00502 11 4YY -0.00410 12 4ZZ -0.00408 13 4XY 0.01239 14 4XZ 0.01235 15 4YZ 0.01052 16 2 C 1S 1.99207 17 2S 0.69481 18 2PX 0.69811 19 2PY 0.64491 20 2PZ 0.74787 21 3S 0.60779 22 3PX 0.27150 23 3PY 0.20940 24 3PZ 0.32958 25 4XX -0.01192 26 4YY -0.00863 27 4ZZ -0.01082 28 4XY 0.01313 29 4XZ 0.01037 30 4YZ 0.00748 31 3 H 1S 0.52577 32 2S 0.28074 33 3PX 0.00374 34 3PY 0.00276 35 3PZ 0.00535 36 4 H 1S 0.52577 37 2S 0.28073 38 3PX 0.00469 39 3PY 0.00202 40 3PZ 0.00515 41 5 H 1S 0.52577 42 2S 0.28075 43 3PX 0.00346 44 3PY 0.00525 45 3PZ 0.00314 46 6 C 1S 1.99207 47 2S 0.69481 48 2PX 0.68041 49 2PY 0.74537 50 2PZ 0.66511 51 3S 0.60777 52 3PX 0.25081 53 3PY 0.32670 54 3PZ 0.23296 55 4XX -0.01151 56 4YY -0.01083 57 4ZZ -0.00923 58 4XY 0.01077 59 4XZ 0.01314 60 4YZ 0.00727 61 7 H 1S 0.52577 62 2S 0.28073 63 3PX 0.00414 64 3PY 0.00517 65 3PZ 0.00255 66 8 H 1S 0.52577 67 2S 0.28073 68 3PX 0.00296 69 3PY 0.00304 70 3PZ 0.00586 71 9 H 1S 0.52577 72 2S 0.28074 73 3PX 0.00418 74 3PY 0.00535 75 3PZ 0.00234 76 10 C 1S 1.99207 77 2S 0.69481 78 2PX 0.71258 79 2PY 0.73933 80 2PZ 0.63897 81 3S 0.60780 82 3PX 0.28842 83 3PY 0.31963 84 3PZ 0.20246 85 4XX -0.01221 86 4YY -0.01077 87 4ZZ -0.00840 88 4XY 0.01042 89 4XZ 0.01264 90 4YZ 0.00791 91 11 H 1S 0.52577 92 2S 0.28073 93 3PX 0.00397 94 3PY 0.00285 95 3PZ 0.00504 96 12 H 1S 0.52577 97 2S 0.28073 98 3PX 0.00420 99 3PY 0.00573 100 3PZ 0.00193 101 13 H 1S 0.52577 102 2S 0.28073 103 3PX 0.00424 104 3PY 0.00477 105 3PZ 0.00286 106 14 C 1S 1.99207 107 2S 0.69482 108 2PX 0.69673 109 2PY 0.65823 110 2PZ 0.73591 111 3S 0.60777 112 3PX 0.26992 113 3PY 0.22495 114 3PZ 0.31561 115 4XX -0.01190 116 4YY -0.00906 117 4ZZ -0.01069 118 4XY 0.01283 119 4XZ 0.01071 120 4YZ 0.00771 121 15 H 1S 0.52577 122 2S 0.28074 123 3PX 0.00342 124 3PY 0.00567 125 3PZ 0.00277 126 16 H 1S 0.52578 127 2S 0.28075 128 3PX 0.00469 129 3PY 0.00261 130 3PZ 0.00456 131 17 H 1S 0.52577 132 2S 0.28074 133 3PX 0.00374 134 3PY 0.00222 135 3PZ 0.00590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.780348 0.240698 -0.028836 -0.028834 -0.028833 0.240662 2 C 0.240698 4.928734 0.390122 0.390127 0.390120 -0.045934 3 H -0.028836 0.390122 0.499896 -0.023036 -0.023039 -0.002990 4 H -0.028834 0.390127 -0.023036 0.499869 -0.023034 0.003863 5 H -0.028833 0.390120 -0.023039 -0.023034 0.499899 -0.002989 6 C 0.240662 -0.045934 -0.002990 0.003863 -0.002989 4.928704 7 H -0.028839 0.003862 0.000010 -0.000192 0.000010 0.390110 8 H -0.028845 -0.002989 0.003156 0.000010 -0.000389 0.390127 9 H -0.028839 -0.002989 -0.000389 0.000010 0.003156 0.390124 10 C 0.240698 -0.045940 0.003863 -0.002990 -0.002990 -0.045923 11 H -0.028839 -0.002991 0.000010 0.003156 -0.000389 0.003862 12 H -0.028839 0.003863 -0.000192 0.000010 0.000010 -0.002990 13 H -0.028840 -0.002988 0.000010 -0.000389 0.003156 -0.002992 14 C 0.240689 -0.045925 -0.002989 -0.002990 0.003862 -0.045895 15 H -0.028835 0.003863 0.000010 0.000010 -0.000192 -0.002990 16 H -0.028840 -0.002989 -0.000389 0.003156 0.000010 0.003862 17 H -0.028838 -0.002989 0.003155 -0.000389 0.000010 -0.002993 7 8 9 10 11 12 1 N -0.028839 -0.028845 -0.028839 0.240698 -0.028839 -0.028839 2 C 0.003862 -0.002989 -0.002989 -0.045940 -0.002991 0.003863 3 H 0.000010 0.003156 -0.000389 0.003863 0.000010 -0.000192 4 H -0.000192 0.000010 0.000010 -0.002990 0.003156 0.000010 5 H 0.000010 -0.000389 0.003156 -0.002990 -0.000389 0.000010 6 C 0.390110 0.390127 0.390124 -0.045923 0.003862 -0.002990 7 H 0.499902 -0.023039 -0.023032 -0.002990 0.000010 0.003155 8 H -0.023039 0.499891 -0.023038 0.003862 -0.000192 0.000011 9 H -0.023032 -0.023038 0.499891 -0.002990 0.000010 -0.000389 10 C -0.002990 0.003862 -0.002990 4.928741 0.390120 0.390118 11 H 0.000010 -0.000192 0.000010 0.390120 0.499885 -0.023036 12 H 0.003155 0.000011 -0.000389 0.390118 -0.023036 0.499889 13 H -0.000389 0.000010 0.003156 0.390122 -0.023034 -0.023034 14 C -0.002989 -0.002989 0.003862 -0.045914 -0.002990 -0.002989 15 H 0.003153 -0.000389 0.000011 -0.002991 -0.000389 0.003156 16 H 0.000011 0.000011 -0.000192 -0.002990 0.003156 -0.000389 17 H -0.000389 0.003155 0.000011 0.003862 0.000010 0.000010 13 14 15 16 17 1 N -0.028840 0.240689 -0.028835 -0.028840 -0.028838 2 C -0.002988 -0.045925 0.003863 -0.002989 -0.002989 3 H 0.000010 -0.002989 0.000010 -0.000389 0.003155 4 H -0.000389 -0.002990 0.000010 0.003156 -0.000389 5 H 0.003156 0.003862 -0.000192 0.000010 0.000010 6 C -0.002992 -0.045895 -0.002990 0.003862 -0.002993 7 H -0.000389 -0.002989 0.003153 0.000011 -0.000389 8 H 0.000010 -0.002989 -0.000389 0.000011 0.003155 9 H 0.003156 0.003862 0.000011 -0.000192 0.000011 10 C 0.390122 -0.045914 -0.002991 -0.002990 0.003862 11 H -0.023034 -0.002990 -0.000389 0.003156 0.000010 12 H -0.023034 -0.002989 0.003156 -0.000389 0.000010 13 H 0.499873 0.003862 0.000011 0.000010 -0.000192 14 C 0.003862 4.928640 0.390117 0.390126 0.390122 15 H 0.000011 0.390117 0.499892 -0.023038 -0.023034 16 H 0.000010 0.390126 -0.023038 0.499915 -0.023043 17 H -0.000192 0.390122 -0.023034 -0.023043 0.499901 Mulliken charges: 1 1 N -0.397038 2 C -0.195655 3 H 0.181627 4 H 0.181643 5 H 0.181621 6 C -0.195619 7 H 0.181634 8 H 0.181638 9 H 0.181628 10 C -0.195666 11 H 0.181639 12 H 0.181635 13 H 0.181647 14 C -0.195612 15 H 0.181635 16 H 0.181613 17 H 0.181629 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.397038 2 C 0.349236 6 C 0.349281 10 C 0.349256 14 C 0.349266 Electronic spatial extent (au): = 447.1195 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0001 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8377 ZZ= -25.8376 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= -0.0001 ZZ= 0.0001 XY= 0.0000 XZ= 0.0000 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0200 YYY= -0.0728 ZZZ= 0.1420 XYY= 0.6478 XXY= -0.0605 XXZ= -0.1493 XZZ= -0.6276 YZZ= 0.1331 YYZ= 0.0080 XYZ= -0.7343 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -180.8302 YYYY= -176.9061 ZZZZ= -176.8342 XXXY= 0.7062 XXXZ= 1.3933 YYYX= -0.9076 YYYZ= -4.6785 ZZZX= -0.9165 ZZZY= 4.7342 XXYY= -54.0791 XXZZ= -54.1466 YYZZ= -58.0713 XXYZ= -0.0564 YYXZ= -0.4766 ZZXY= 0.2007 N-N= 2.130904921176D+02 E-N=-9.116416066726D+02 KE= 2.120120845421D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648800 21.960531 2 O -10.414345 15.884859 3 O -10.414343 15.884867 4 O -10.414341 15.884853 5 O -10.414324 15.881001 6 O -1.196456 1.779464 7 O -0.925561 1.425096 8 O -0.925560 1.425113 9 O -0.925553 1.425117 10 O -0.807462 1.477471 11 O -0.698968 1.209817 12 O -0.698962 1.209844 13 O -0.698959 1.209852 14 O -0.622469 1.005202 15 O -0.622468 1.005202 16 O -0.580346 1.123507 17 O -0.580345 1.123504 18 O -0.580342 1.123508 19 O -0.579344 1.322399 20 O -0.579342 1.322417 21 O -0.579341 1.322419 22 V -0.133019 1.097715 23 V -0.068625 1.894003 24 V -0.066629 1.237276 25 V -0.066624 1.237196 26 V -0.066621 1.237165 27 V -0.026311 1.422526 28 V -0.026308 1.422585 29 V -0.026305 1.422654 30 V -0.011623 0.925560 31 V -0.011619 0.925581 32 V -0.004257 1.250846 33 V -0.004253 1.250915 34 V -0.004252 1.250907 35 V 0.038868 1.082419 36 V 0.038869 1.082422 37 V 0.038874 1.082429 38 V 0.291635 1.860663 39 V 0.291646 1.860688 40 V 0.291647 1.860712 41 V 0.296790 1.612236 42 V 0.296801 1.612217 43 V 0.371313 2.562090 44 V 0.448434 1.799437 45 V 0.448440 1.799438 46 V 0.448442 1.799444 47 V 0.548228 2.690318 48 V 0.548244 2.690279 49 V 0.548253 2.690239 50 V 0.624801 2.184621 51 V 0.624804 2.184654 52 V 0.624805 2.184675 53 V 0.678515 2.038932 54 V 0.678518 2.038905 55 V 0.678522 2.038897 56 V 0.679674 2.465424 57 V 0.730018 2.008558 58 V 0.731168 2.542491 59 V 0.731186 2.542630 60 V 0.731198 2.542679 61 V 0.738256 2.409645 62 V 0.738256 2.409636 63 V 0.779158 2.515050 64 V 0.779160 2.515052 65 V 0.779163 2.515048 66 V 1.035898 2.366857 67 V 1.035901 2.366867 68 V 1.274933 2.475883 69 V 1.274951 2.475887 70 V 1.274969 2.475865 71 V 1.302846 2.559938 72 V 1.302848 2.559937 73 V 1.302855 2.559935 74 V 1.588197 3.270599 75 V 1.618794 3.118340 76 V 1.618799 3.118243 77 V 1.618804 3.118219 78 V 1.639009 2.948483 79 V 1.639020 2.948487 80 V 1.692734 3.372552 81 V 1.692756 3.372725 82 V 1.692774 3.372721 83 V 1.822264 2.892485 84 V 1.822267 2.892475 85 V 1.822270 2.892480 86 V 1.836602 2.834263 87 V 1.868572 3.234769 88 V 1.868581 3.234786 89 V 1.868583 3.234792 90 V 1.905979 3.698749 91 V 1.913209 3.202559 92 V 1.913211 3.202560 93 V 1.913213 3.202546 94 V 1.923645 3.138789 95 V 1.923653 3.138792 96 V 2.104975 3.465570 97 V 2.104978 3.465582 98 V 2.104979 3.465576 99 V 2.218196 3.347323 100 V 2.218200 3.347327 101 V 2.218210 3.347331 102 V 2.407204 3.679664 103 V 2.407209 3.679675 104 V 2.441405 3.627949 105 V 2.441414 3.627965 106 V 2.441418 3.627970 107 V 2.472403 3.568723 108 V 2.478421 3.769136 109 V 2.478430 3.769154 110 V 2.478434 3.769106 111 V 2.664088 3.788461 112 V 2.664091 3.788463 113 V 2.664095 3.788461 114 V 2.712664 4.020607 115 V 2.712671 4.020622 116 V 2.752766 4.201813 117 V 2.752768 4.201817 118 V 2.752774 4.201833 119 V 2.959835 4.909517 120 V 3.037605 4.951375 121 V 3.037607 4.951377 122 V 3.037610 4.951381 123 V 3.205246 5.056636 124 V 3.205248 5.056645 125 V 3.205250 5.056646 126 V 3.233261 5.099085 127 V 3.233270 5.099080 128 V 3.233272 5.099076 129 V 3.324530 5.147178 130 V 3.324536 5.147172 131 V 3.963233 10.541294 132 V 4.311298 10.095376 133 V 4.331737 10.115405 134 V 4.331754 10.115396 135 V 4.331760 10.115387 Total kinetic energy from orbitals= 2.120120845421D+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+ Frequency NBO SCF 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 -14.47974 2 N 1 S Val( 2S) 1.25378 -0.81910 3 N 1 S Ryd( 3S) 0.00062 1.57280 4 N 1 S Ryd( 4S) 0.00000 3.84418 5 N 1 px Val( 2p) 1.34530 -0.49708 6 N 1 px Ryd( 3p) 0.00024 0.77525 7 N 1 py Val( 2p) 1.34530 -0.49708 8 N 1 py Ryd( 3p) 0.00024 0.77523 9 N 1 pz Val( 2p) 1.34530 -0.49709 10 N 1 pz Ryd( 3p) 0.00024 0.77523 11 N 1 dxy Ryd( 3d) 0.00105 2.13704 12 N 1 dxz Ryd( 3d) 0.00105 2.13400 13 N 1 dyz Ryd( 3d) 0.00090 1.95827 14 N 1 dx2y2 Ryd( 3d) 0.00074 1.76470 15 N 1 dz2 Ryd( 3d) 0.00082 1.85562 16 C 2 S Cor( 1S) 1.99947 -10.29165 17 C 2 S Val( 2S) 1.11517 -0.47638 18 C 2 S Ryd( 3S) 0.00132 1.10846 19 C 2 S Ryd( 4S) 0.00001 4.13161 20 C 2 px Val( 2p) 1.12092 -0.28858 21 C 2 px Ryd( 3p) 0.00313 0.48313 22 C 2 py Val( 2p) 0.99027 -0.27844 23 C 2 py Ryd( 3p) 0.00318 0.45050 24 C 2 pz Val( 2p) 1.24309 -0.29805 25 C 2 pz Ryd( 3p) 0.00309 0.51364 26 C 2 dxy Ryd( 3d) 0.00128 2.21091 27 C 2 dxz Ryd( 3d) 0.00098 2.30761 28 C 2 dyz Ryd( 3d) 0.00070 2.09587 29 C 2 dx2y2 Ryd( 3d) 0.00028 1.89500 30 C 2 dz2 Ryd( 3d) 0.00052 1.99431 31 H 3 S Val( 1S) 0.72994 -0.09192 32 H 3 S Ryd( 2S) 0.00050 0.47456 33 H 3 px Ryd( 2p) 0.00016 2.32387 34 H 3 py Ryd( 2p) 0.00012 2.21778 35 H 3 pz Ryd( 2p) 0.00022 2.56092 36 H 4 S Val( 1S) 0.72993 -0.09192 37 H 4 S Ryd( 2S) 0.00050 0.47456 38 H 4 px Ryd( 2p) 0.00022 2.42895 39 H 4 py Ryd( 2p) 0.00006 2.18206 40 H 4 pz Ryd( 2p) 0.00022 2.49155 41 H 5 S Val( 1S) 0.72994 -0.09192 42 H 5 S Ryd( 2S) 0.00050 0.47456 43 H 5 px Ryd( 2p) 0.00012 2.35456 44 H 5 py Ryd( 2p) 0.00027 2.48499 45 H 5 pz Ryd( 2p) 0.00011 2.26302 46 C 6 S Cor( 1S) 1.99947 -10.29165 47 C 6 S Val( 2S) 1.11517 -0.47637 48 C 6 S Ryd( 3S) 0.00132 1.10842 49 C 6 S Ryd( 4S) 0.00001 4.13164 50 C 6 px Val( 2p) 1.07742 -0.28520 51 C 6 px Ryd( 3p) 0.00315 0.47228 52 C 6 py Val( 2p) 1.23700 -0.29758 53 C 6 py Ryd( 3p) 0.00309 0.51210 54 C 6 pz Val( 2p) 1.03988 -0.28228 55 C 6 pz Ryd( 3p) 0.00316 0.46290 56 C 6 dxy Ryd( 3d) 0.00101 2.30150 57 C 6 dxz Ryd( 3d) 0.00130 2.20290 58 C 6 dyz Ryd( 3d) 0.00070 2.09983 59 C 6 dx2y2 Ryd( 3d) 0.00031 1.90287 60 C 6 dz2 Ryd( 3d) 0.00045 1.99664 61 H 7 S Val( 1S) 0.72993 -0.09191 62 H 7 S Ryd( 2S) 0.00050 0.47456 63 H 7 px Ryd( 2p) 0.00019 2.36573 64 H 7 py Ryd( 2p) 0.00021 2.54071 65 H 7 pz Ryd( 2p) 0.00010 2.19614 66 H 8 S Val( 1S) 0.72993 -0.09191 67 H 8 S Ryd( 2S) 0.00050 0.47455 68 H 8 px Ryd( 2p) 0.00010 2.29747 69 H 8 py Ryd( 2p) 0.00011 2.25112 70 H 8 pz Ryd( 2p) 0.00029 2.55400 71 H 9 S Val( 1S) 0.72993 -0.09192 72 H 9 S Ryd( 2S) 0.00050 0.47456 73 H 9 px Ryd( 2p) 0.00019 2.37009 74 H 9 py Ryd( 2p) 0.00024 2.51327 75 H 9 pz Ryd( 2p) 0.00007 2.21922 76 C 10 S Cor( 1S) 1.99947 -10.29165 77 C 10 S Val( 2S) 1.11517 -0.47638 78 C 10 S Ryd( 3S) 0.00132 1.10844 79 C 10 S Ryd( 4S) 0.00001 4.13161 80 C 10 px Val( 2p) 1.15646 -0.29134 81 C 10 px Ryd( 3p) 0.00312 0.49200 82 C 10 py Val( 2p) 1.22214 -0.29643 83 C 10 py Ryd( 3p) 0.00309 0.50840 84 C 10 pz Val( 2p) 0.97571 -0.27731 85 C 10 pz Ryd( 3p) 0.00318 0.44687 86 C 10 dxy Ryd( 3d) 0.00100 2.30947 87 C 10 dxz Ryd( 3d) 0.00121 2.22628 88 C 10 dyz Ryd( 3d) 0.00075 2.07927 89 C 10 dx2y2 Ryd( 3d) 0.00028 1.91734 90 C 10 dz2 Ryd( 3d) 0.00052 1.97137 91 H 11 S Val( 1S) 0.72993 -0.09192 92 H 11 S Ryd( 2S) 0.00050 0.47455 93 H 11 px Ryd( 2p) 0.00015 2.41235 94 H 11 py Ryd( 2p) 0.00010 2.22956 95 H 11 pz Ryd( 2p) 0.00025 2.46065 96 H 12 S Val( 1S) 0.72993 -0.09191 97 H 12 S Ryd( 2S) 0.00050 0.47456 98 H 12 px Ryd( 2p) 0.00018 2.37558 99 H 12 py Ryd( 2p) 0.00026 2.55482 100 H 12 pz Ryd( 2p) 0.00006 2.17219 101 H 13 S Val( 1S) 0.72993 -0.09192 102 H 13 S Ryd( 2S) 0.00050 0.47456 103 H 13 px Ryd( 2p) 0.00019 2.37997 104 H 13 py Ryd( 2p) 0.00019 2.49541 105 H 13 pz Ryd( 2p) 0.00013 2.22718 106 C 14 S Cor( 1S) 1.99947 -10.29165 107 C 14 S Val( 2S) 1.11517 -0.47637 108 C 14 S Ryd( 3S) 0.00132 1.10841 109 C 14 S Ryd( 4S) 0.00001 4.13164 110 C 14 px Val( 2p) 1.11758 -0.28832 111 C 14 px Ryd( 3p) 0.00313 0.48228 112 C 14 py Val( 2p) 1.02299 -0.28098 113 C 14 py Ryd( 3p) 0.00317 0.45867 114 C 14 pz Val( 2p) 1.21372 -0.29577 115 C 14 pz Ryd( 3p) 0.00310 0.50631 116 C 14 dxy Ryd( 3d) 0.00125 2.22187 117 C 14 dxz Ryd( 3d) 0.00102 2.29529 118 C 14 dyz Ryd( 3d) 0.00075 2.08329 119 C 14 dx2y2 Ryd( 3d) 0.00027 1.90086 120 C 14 dz2 Ryd( 3d) 0.00048 2.00240 121 H 15 S Val( 1S) 0.72993 -0.09192 122 H 15 S Ryd( 2S) 0.00050 0.47456 123 H 15 px Ryd( 2p) 0.00012 2.34969 124 H 15 py Ryd( 2p) 0.00029 2.53259 125 H 15 pz Ryd( 2p) 0.00009 2.22029 126 H 16 S Val( 1S) 0.72994 -0.09192 127 H 16 S Ryd( 2S) 0.00050 0.47455 128 H 16 px Ryd( 2p) 0.00022 2.42856 129 H 16 py Ryd( 2p) 0.00011 2.20208 130 H 16 pz Ryd( 2p) 0.00018 2.47195 131 H 17 S Val( 1S) 0.72993 -0.09192 132 H 17 S Ryd( 2S) 0.00050 0.47456 133 H 17 px Ryd( 2p) 0.00016 2.32345 134 H 17 py Ryd( 2p) 0.00007 2.20588 135 H 17 pz Ryd( 2p) 0.00027 2.57324 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 -0.48342 1.99947 4.46946 0.01450 6.48342 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 H 5 0.26906 0.00000 0.72994 0.00100 0.73094 C 6 -0.48342 1.99947 4.46946 0.01450 6.48342 H 7 0.26907 0.00000 0.72993 0.00100 0.73093 H 8 0.26907 0.00000 0.72993 0.00100 0.73093 H 9 0.26906 0.00000 0.72993 0.00100 0.73094 C 10 -0.48344 1.99947 4.46948 0.01450 6.48344 H 11 0.26907 0.00000 0.72993 0.00100 0.73093 H 12 0.26907 0.00000 0.72993 0.00100 0.73093 H 13 0.26907 0.00000 0.72993 0.00100 0.73093 C 14 -0.48341 1.99947 4.46945 0.01449 6.48341 H 15 0.26907 0.00000 0.72993 0.00100 0.73093 H 16 0.26906 0.00000 0.72994 0.00100 0.73094 H 17 0.26906 0.00000 0.72993 0.00100 0.73094 ======================================================================= * 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 ---------------------------------------------------------------------------- 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 41.82961 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. (1.98452) BD ( 1) N 1 - C 2 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.4957 -0.0001 -0.6619 0.0001 0.2565 0.0000 -0.0135 0.0052 -0.0070 -0.0040 -0.0066 ( 33.65%) 0.5801* C 2 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5086 -0.0216 0.6791 0.0288 -0.2632 -0.0112 -0.0308 0.0119 -0.0159 -0.0090 -0.0150 2. (1.98452) BD ( 1) N 1 - C 6 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.5566 -0.0001 0.2734 0.0000 0.6042 -0.0001 -0.0063 -0.0138 -0.0068 -0.0048 -0.0041 ( 33.65%) 0.5801* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.5711 -0.0243 -0.2806 -0.0119 -0.6199 -0.0263 -0.0143 -0.0315 -0.0155 -0.0110 -0.0094 3. (1.98452) BD ( 1) N 1 - C 10 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.4398 0.0001 0.3109 0.0000 0.6780 -0.0001 -0.0056 -0.0123 0.0087 0.0020 0.0075 ( 33.65%) 0.5801* C 10 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.4512 0.0192 -0.3190 -0.0135 -0.6956 -0.0295 -0.0128 -0.0280 0.0198 0.0045 0.0170 4. (1.98452) BD ( 1) N 1 - C 14 ( 66.35%) 0.8146* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 0.5007 -0.0001 0.6245 -0.0001 -0.3302 0.0001 0.0129 -0.0068 -0.0085 -0.0029 -0.0050 ( 33.65%) 0.5801* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 -0.5137 -0.0218 -0.6407 -0.0272 0.3388 0.0144 0.0293 -0.0155 -0.0193 -0.0065 -0.0114 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 0.4243 0.0078 -0.2904 -0.0153 -0.6857 0.0201 -0.0044 -0.0152 0.0093 0.0027 0.0134 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0131 0.0107 0.0156 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 0.5412 0.0057 0.2938 -0.0256 0.5961 -0.0026 0.0103 0.0157 0.0117 0.0034 0.0048 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0160 -0.0038 -0.0161 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 -0.5158 0.0244 -0.6039 -0.0097 0.3223 0.0022 0.0175 -0.0096 -0.0088 0.0008 -0.0068 ( 36.53%) 0.6044* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0102 0.0184 -0.0093 8. (1.99118) BD ( 1) C 6 - H 7 ( 63.47%) 0.7967* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.4785 -0.0087 0.6702 -0.0203 -0.2378 -0.0144 -0.0168 0.0039 -0.0073 -0.0086 -0.0099 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0148 -0.0152 0.0091 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 -0.4568 0.0253 0.3023 0.0031 0.6592 0.0070 0.0081 0.0177 -0.0091 -0.0050 -0.0062 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0084 -0.0089 -0.0195 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 -0.4833 -0.0086 -0.6159 0.0025 0.3488 -0.0248 0.0141 -0.0103 -0.0137 -0.0047 -0.0035 ( 36.53%) 0.6044* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0149 0.0167 -0.0055 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 0.5700 -0.0237 0.2638 0.0049 0.5832 0.0106 0.0082 0.0182 0.0066 0.0089 0.0016 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0118 -0.0082 -0.0180 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 0.4820 0.0051 -0.6522 0.0019 0.2773 -0.0258 0.0152 -0.0088 0.0122 0.0055 0.0059 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0143 0.0178 -0.0033 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 0.4870 0.0050 0.6339 -0.0208 -0.3093 -0.0155 -0.0168 0.0058 0.0094 0.0068 0.0086 ( 36.53%) 0.6044* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0144 -0.0141 0.0112 14. (1.99118) BD ( 1) C 14 - H 15 ( 63.47%) 0.7967* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.5110 0.0245 0.6426 0.0079 -0.2462 -0.0058 -0.0187 0.0070 -0.0068 -0.0007 -0.0089 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0100 -0.0192 0.0078 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 0.5411 0.0059 0.2541 0.0148 0.6143 -0.0211 0.0050 0.0181 0.0073 0.0059 0.0091 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0160 -0.0096 -0.0135 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 0.4242 0.0080 -0.3300 0.0251 -0.6676 0.0016 -0.0086 -0.0133 0.0142 -0.0002 0.0085 ( 36.53%) 0.6044* H 17 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0131 0.0049 0.0183 17. (1.99950) CR ( 1) N 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99946) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.99946) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 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 -0.0001 0.0000 0.0001 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99946) CR ( 1) C 14 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 -0.0001 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 0.0011 0.0000 0.0000 0.0002 0.0000 0.0005 0.0000 0.0004 -0.0984 -0.0812 -0.3956 0.9095 0.0085 23. (0.00070) RY*( 2) N 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0023 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0005 -0.0204 0.1020 -0.5204 -0.2271 0.8166 24. (0.00062) RY*( 3) N 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0014 1.0000 0.0000 -0.0001 -0.0013 0.0001 0.0011 -0.0001 -0.0008 -0.0044 0.0001 -0.0011 -0.0022 -0.0042 25. (0.00058) RY*( 4) N 1 s( 0.00%)p 1.00( 5.75%)d16.38( 94.24%) 0.0000 0.0000 0.0042 0.0000 0.0199 0.2378 -0.0004 -0.0050 -0.0019 -0.0236 0.0026 0.0716 0.7322 0.3200 0.5467 26. (0.00058) RY*( 5) N 1 s( 0.00%)p 1.00( 5.73%)d16.44( 94.26%) 0.0000 0.0000 0.0047 -0.0001 0.0012 0.0143 -0.0131 -0.1563 0.0151 0.1797 0.9660 0.0007 -0.0505 0.0825 0.0147 27. (0.00058) RY*( 6) N 1 s( 0.00%)p 1.00( 5.76%)d16.35( 94.24%) 0.0000 0.0000 0.0005 0.0000 -0.0016 -0.0190 -0.0151 -0.1805 -0.0130 -0.1558 0.0067 -0.9598 0.0339 -0.0713 0.1219 28. (0.00022) RY*( 7) N 1 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0079 0.0000 0.0008 -0.0048 0.9710 -0.1776 -0.1529 0.0315 -0.0198 0.0286 29. (0.00022) RY*( 8) N 1 s( 0.00%)p 1.00( 94.29%)d 0.06( 5.71%) 0.0000 0.0000 0.0003 0.0000 -0.0048 0.9710 0.0000 -0.0039 0.0000 -0.0078 -0.0139 -0.0344 -0.1781 -0.0810 -0.1321 30. (0.00022) RY*( 9) N 1 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0039 0.0048 -0.9711 0.0000 0.0010 -0.1569 0.1779 -0.0012 -0.0008 -0.0276 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 0.0176 0.7629 0.0130 0.5642 -0.0004 -0.0185 0.1040 -0.1138 -0.1100 -0.2479 -0.0381 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 -0.0035 -0.1530 0.0055 0.2366 0.0209 0.9063 -0.1215 -0.2023 0.1843 -0.0257 -0.0919 34. (0.00145) RY*( 3) C 2 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0070 -0.0251 0.3478 0.0335 -0.4644 -0.0130 0.1799 -0.0997 0.0386 -0.0516 -0.0292 -0.0484 35. (0.00027) RY*( 4) C 2 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5763 0.1911 0.0193 -0.4448 -0.0258 0.5939 0.0100 -0.2301 -0.1234 0.0479 -0.0639 -0.0362 -0.0599 36. (0.00002) RY*( 5) C 2 s( 3.23%)p 0.88( 2.84%)d29.11( 93.93%) 37. (0.00001) RY*( 6) C 2 s( 0.48%)p11.84( 5.70%)d99.99( 93.82%) 38. (0.00001) RY*( 7) C 2 s( 0.88%)p 5.30( 4.65%)d99.99( 94.47%) 39. (0.00001) RY*( 8) C 2 s( 0.28%)p21.29( 6.03%)d99.99( 93.69%) 40. (0.00001) RY*( 9) C 2 s( 0.77%)p 1.25( 0.96%)d99.99( 98.27%) 41. (0.00000) RY*(10) C 2 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 42. (0.00050) RY*( 1) H 3 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0263 -0.0215 -0.0313 43. (0.00006) 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 0.0321 0.0075 0.0323 47. (0.00005) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 48. (0.00006) 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 -0.0203 -0.0370 0.0187 51. (0.00006) 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 0.0006 0.0000 -0.0095 -0.4146 0.0197 0.8537 -0.0001 -0.0052 0.1725 -0.1384 0.1858 -0.1187 0.0357 55. (0.00304) RY*( 2) C 6 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0002 0.0000 0.0138 0.5973 0.0066 0.2859 -0.0156 -0.6799 0.1687 0.0096 -0.0645 0.0576 -0.2507 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 0.0281 -0.3903 0.0138 -0.1926 0.0305 -0.4237 0.0460 0.1024 0.0501 0.0358 0.0304 57. (0.00027) RY*( 4) C 6 s( 36.87%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 -0.0217 0.4994 -0.0107 0.2454 -0.0236 0.5421 0.0573 0.1266 0.0622 0.0443 0.0376 58. (0.00001) RY*( 5) C 6 s( 0.67%)p 9.13( 6.14%)d99.99( 93.19%) 59. (0.00002) RY*( 6) C 6 s( 3.48%)p 0.61( 2.14%)d27.14( 94.38%) 60. (0.00001) RY*( 7) C 6 s( 0.81%)p 4.93( 3.99%)d99.99( 95.20%) 61. (0.00001) RY*( 8) C 6 s( 0.40%)p 4.26( 1.69%)d99.99( 97.91%) 62. (0.00001) RY*( 9) C 6 s( 0.29%)p21.83( 6.24%)d99.99( 93.48%) 63. (0.00000) RY*(10) C 6 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 64. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0297 0.0303 -0.0183 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 0.0168 -0.0179 -0.0392 69. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 72. (0.00050) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0299 -0.0335 0.0109 73. (0.00006) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 74. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*( 4) H 9 s( 0.26%)p99.99( 99.74%) 76. (0.00304) RY*( 1) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 -0.0137 -0.5972 0.0102 0.4425 -0.0136 -0.5901 0.1979 0.0579 0.0079 -0.0078 0.2370 77. (0.00304) RY*( 2) C 10 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 0.0129 0.5583 0.0177 0.7674 0.0002 0.0104 0.1002 -0.1843 -0.1990 0.1202 -0.0281 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 0.0222 -0.3084 -0.0157 0.2179 -0.0343 0.4757 -0.0416 -0.0906 0.0641 0.0147 0.0551 79. (0.00027) RY*( 4) C 10 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0172 0.3946 0.0121 -0.2790 0.0265 -0.6083 -0.0514 -0.1122 0.0793 0.0182 0.0685 80. (0.00001) RY*( 5) C 10 s( 0.52%)p10.12( 5.28%)d99.99( 94.20%) 81. (0.00001) RY*( 6) C 10 s( 2.67%)p 1.51( 4.03%)d35.00( 93.31%) 82. (0.00001) RY*( 7) C 10 s( 1.34%)p 2.99( 4.01%)d70.68( 94.65%) 83. (0.00001) RY*( 8) C 10 s( 0.07%)p20.44( 1.35%)d99.99( 98.58%) 84. (0.00001) RY*( 9) C 10 s( 1.05%)p 5.28( 5.53%)d89.20( 93.42%) 85. (0.00000) RY*(10) C 10 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 86. (0.00050) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0236 0.0164 0.0362 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 -0.0286 0.0357 -0.0065 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 -0.0289 -0.0282 0.0226 95. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 96. (0.00005) RY*( 3) H 13 s( 0.00%)p 1.00(100.00%) 97. (0.00000) RY*( 4) H 13 s( 0.26%)p99.99( 99.74%) 98. (0.00304) RY*( 1) C 14 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0004 0.0000 -0.0172 -0.7451 0.0135 0.5875 -0.0004 -0.0196 0.1006 -0.1043 0.1233 0.2450 0.0509 99. (0.00304) RY*( 2) C 14 s( 0.00%)p 1.00( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0005 0.0000 -0.0049 -0.2097 -0.0068 -0.2952 -0.0202 -0.8772 0.1350 0.1998 0.1353 -0.0074 -0.1495 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 -0.0253 0.3517 -0.0316 0.4380 0.0167 -0.2311 0.0949 -0.0503 -0.0629 -0.0213 -0.0370 101. (0.00027) RY*( 4) C 14 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0195 -0.4492 0.0244 -0.5603 -0.0129 0.2962 0.1177 -0.0623 -0.0777 -0.0262 -0.0459 102. (0.00001) RY*( 5) C 14 s( 2.91%)p 1.09( 3.17%)d32.22( 93.91%) 103. (0.00001) RY*( 6) C 14 s( 0.81%)p 6.64( 5.36%)d99.99( 93.83%) 104. (0.00001) RY*( 7) C 14 s( 1.34%)p 2.61( 3.49%)d71.29( 95.18%) 105. (0.00001) RY*( 8) C 14 s( 0.15%)p38.92( 5.82%)d99.99( 94.03%) 106. (0.00001) RY*( 9) C 14 s( 0.44%)p 5.41( 2.36%)d99.99( 97.20%) 107. (0.00000) RY*(10) C 14 s( 96.27%)p 0.02( 2.36%)d 0.01( 1.37%) 108. (0.00050) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0200 0.0386 -0.0157 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00006) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.26%)p99.99( 99.74%) 112. (0.00050) RY*( 1) H 16 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 0.0322 0.0193 0.0270 113. (0.00006) 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 0.0265 -0.0097 -0.0366 117. (0.00006) 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 -0.4957 0.0001 0.6619 -0.0001 -0.2565 0.0000 0.0135 -0.0052 0.0070 0.0040 0.0066 ( 66.35%) -0.8146* C 2 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5086 0.0216 -0.6791 -0.0288 0.2632 0.0112 0.0308 -0.0119 0.0159 0.0090 0.0150 121. (0.01803) BD*( 1) N 1 - C 6 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 0.5000 -0.0007 0.0000 -0.5566 0.0001 -0.2734 0.0000 -0.6042 0.0001 0.0063 0.0138 0.0068 0.0048 0.0041 ( 66.35%) -0.8146* C 6 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) 0.0003 0.4552 -0.0237 0.0026 0.5711 0.0243 0.2806 0.0119 0.6199 0.0263 0.0143 0.0315 0.0155 0.0110 0.0094 122. (0.01803) BD*( 1) N 1 - C 10 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.4398 -0.0001 -0.3109 0.0000 -0.6780 0.0001 0.0056 0.0123 -0.0087 -0.0020 -0.0075 ( 66.35%) -0.8146* C 10 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.4512 -0.0192 0.3190 0.0135 0.6956 0.0295 0.0128 0.0280 -0.0198 -0.0045 -0.0170 123. (0.01803) BD*( 1) N 1 - C 14 ( 33.65%) 0.5801* N 1 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 -0.5007 0.0001 -0.6245 0.0001 0.3302 -0.0001 -0.0129 0.0068 0.0085 0.0029 0.0050 ( 66.35%) -0.8146* C 14 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.5137 0.0218 0.6407 0.0272 -0.3388 -0.0144 -0.0293 0.0155 0.0193 0.0065 0.0114 124. (0.00458) BD*( 1) C 2 - H 3 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.4243 -0.0078 0.2904 0.0153 0.6857 -0.0201 0.0044 0.0152 -0.0093 -0.0027 -0.0134 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0131 -0.0107 -0.0156 125. (0.00458) BD*( 1) C 2 - H 4 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 -0.5412 -0.0057 -0.2938 0.0256 -0.5961 0.0026 -0.0103 -0.0157 -0.0117 -0.0034 -0.0048 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0160 0.0038 0.0161 126. (0.00458) BD*( 1) C 2 - H 5 ( 36.53%) 0.6044* C 2 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5158 -0.0244 0.6039 0.0097 -0.3223 -0.0022 -0.0175 0.0096 0.0088 -0.0008 0.0068 ( 63.47%) -0.7967* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0102 -0.0184 0.0093 127. (0.00458) BD*( 1) C 6 - H 7 ( 36.53%) 0.6044* C 6 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.4785 0.0087 -0.6702 0.0203 0.2378 0.0144 0.0168 -0.0039 0.0073 0.0086 0.0099 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0148 0.0152 -0.0091 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 0.4568 -0.0253 -0.3023 -0.0031 -0.6592 -0.0070 -0.0081 -0.0177 0.0091 0.0050 0.0062 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0084 0.0089 0.0195 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 0.4833 0.0086 0.6159 -0.0025 -0.3488 0.0248 -0.0141 0.0103 0.0137 0.0047 0.0035 ( 63.47%) -0.7967* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0149 -0.0167 0.0055 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 -0.5700 0.0237 -0.2638 -0.0049 -0.5832 -0.0106 -0.0082 -0.0182 -0.0066 -0.0089 -0.0016 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0118 0.0082 0.0180 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 -0.4820 -0.0051 0.6522 -0.0019 -0.2773 0.0258 -0.0152 0.0088 -0.0122 -0.0055 -0.0059 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0143 -0.0178 0.0033 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 -0.4870 -0.0050 -0.6339 0.0208 0.3093 0.0155 0.0168 -0.0058 -0.0094 -0.0068 -0.0086 ( 63.47%) -0.7967* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0144 0.0141 -0.0112 133. (0.00458) BD*( 1) C 14 - H 15 ( 36.53%) 0.6044* C 14 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 -0.5140 -0.0032 0.0004 0.5110 -0.0245 -0.6426 -0.0079 0.2462 0.0058 0.0187 -0.0070 0.0068 0.0007 0.0089 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0100 0.0192 -0.0078 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 -0.5411 -0.0059 -0.2541 -0.0148 -0.6143 0.0211 -0.0050 -0.0181 -0.0073 -0.0059 -0.0091 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0160 0.0096 0.0135 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 -0.4242 -0.0080 0.3300 -0.0251 0.6676 -0.0016 0.0086 0.0133 -0.0142 0.0002 -0.0085 ( 63.47%) -0.7967* H 17 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0131 -0.0049 -0.0183 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== None exceeding thresholds Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) N 1 - C 2 / 54. RY*( 1) C 6 1.27 1.60 0.040 1. BD ( 1) N 1 - C 2 / 76. RY*( 1) C 10 1.17 1.60 0.039 1. BD ( 1) N 1 - C 2 / 98. RY*( 1) C 14 1.24 1.60 0.040 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 / 32. RY*( 1) C 2 0.69 1.60 0.030 2. BD ( 1) N 1 - C 6 / 33. RY*( 2) C 2 0.59 1.60 0.028 2. BD ( 1) N 1 - C 6 / 76. RY*( 1) C 10 0.69 1.60 0.030 2. BD ( 1) N 1 - C 6 / 77. RY*( 2) C 10 0.59 1.60 0.028 2. BD ( 1) N 1 - C 6 / 99. RY*( 2) C 14 1.13 1.60 0.038 2. BD ( 1) N 1 - C 6 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 2. BD ( 1) N 1 - C 6 /125. BD*( 1) C 2 - H 4 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /130. BD*( 1) C 10 - H 11 1.08 1.18 0.032 2. BD ( 1) N 1 - C 6 /134. BD*( 1) C 14 - H 16 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 / 33. RY*( 2) C 2 1.22 1.60 0.039 3. BD ( 1) N 1 - C 10 / 55. RY*( 2) C 6 0.86 1.60 0.033 3. BD ( 1) N 1 - C 10 / 98. RY*( 1) C 14 0.53 1.60 0.026 3. BD ( 1) N 1 - C 10 / 99. RY*( 2) C 14 0.75 1.60 0.031 3. BD ( 1) N 1 - C 10 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /123. BD*( 1) N 1 - C 14 0.66 0.97 0.023 3. BD ( 1) N 1 - C 10 /124. BD*( 1) C 2 - H 3 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /128. BD*( 1) C 6 - H 8 1.08 1.18 0.032 3. BD ( 1) N 1 - C 10 /135. BD*( 1) C 14 - H 17 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 / 32. RY*( 1) C 2 1.17 1.60 0.039 4. BD ( 1) N 1 - C 14 / 55. RY*( 2) C 6 1.05 1.60 0.037 4. BD ( 1) N 1 - C 14 / 77. RY*( 2) C 10 1.22 1.60 0.039 4. BD ( 1) N 1 - C 14 /120. BD*( 1) N 1 - C 2 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /121. BD*( 1) N 1 - C 6 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /122. BD*( 1) N 1 - C 10 0.66 0.97 0.023 4. BD ( 1) N 1 - C 14 /126. BD*( 1) C 2 - H 5 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /129. BD*( 1) C 6 - H 9 1.08 1.18 0.032 4. BD ( 1) N 1 - C 14 /132. BD*( 1) C 10 - H 13 1.08 1.18 0.032 5. BD ( 1) C 2 - H 3 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 6. BD ( 1) C 2 - H 4 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 7. BD ( 1) C 2 - H 5 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 8. BD ( 1) C 6 - H 7 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 9. BD ( 1) C 6 - H 8 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 10. BD ( 1) C 6 - H 9 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 11. BD ( 1) C 10 - H 11 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 12. BD ( 1) C 10 - H 12 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 13. BD ( 1) C 10 - H 13 /123. BD*( 1) N 1 - C 14 2.62 0.77 0.040 14. BD ( 1) C 14 - H 15 /120. BD*( 1) N 1 - C 2 2.62 0.77 0.040 15. BD ( 1) C 14 - H 16 /121. BD*( 1) N 1 - C 6 2.62 0.77 0.040 16. BD ( 1) C 14 - H 17 /122. BD*( 1) N 1 - C 10 2.62 0.77 0.040 17. CR ( 1) N 1 / 34. RY*( 3) C 2 0.77 15.39 0.097 17. CR ( 1) N 1 / 56. RY*( 3) C 6 0.77 15.39 0.097 17. CR ( 1) N 1 / 78. RY*( 3) C 10 0.77 15.39 0.097 17. CR ( 1) N 1 /100. RY*( 3) C 14 0.77 15.39 0.097 18. CR ( 1) C 2 / 30. RY*( 9) N 1 0.52 11.08 0.067 18. CR ( 1) C 2 / 42. RY*( 1) H 3 0.53 10.76 0.067 18. CR ( 1) C 2 / 46. RY*( 1) H 4 0.53 10.76 0.067 18. CR ( 1) C 2 / 50. RY*( 1) H 5 0.53 10.76 0.067 19. CR ( 1) C 6 / 64. RY*( 1) H 7 0.53 10.76 0.067 19. CR ( 1) C 6 / 68. RY*( 1) H 8 0.53 10.76 0.067 19. CR ( 1) C 6 / 72. RY*( 1) H 9 0.53 10.76 0.067 20. CR ( 1) C 10 / 28. RY*( 7) N 1 0.54 11.08 0.069 20. CR ( 1) C 10 / 86. RY*( 1) H 11 0.53 10.76 0.067 20. CR ( 1) C 10 / 90. RY*( 1) H 12 0.53 10.76 0.067 20. CR ( 1) C 10 / 94. RY*( 1) H 13 0.53 10.76 0.067 21. CR ( 1) C 14 /108. RY*( 1) H 15 0.53 10.76 0.067 21. CR ( 1) C 14 /112. RY*( 1) H 16 0.53 10.76 0.067 21. CR ( 1) C 14 /116. RY*( 1) H 17 0.53 10.76 0.067 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4H12N) 1. BD ( 1) N 1 - C 2 1.98452 -0.90688 54(v),98(v),76(v),127(v) 131(v),133(v),121(g),123(g) 122(g) 2. BD ( 1) N 1 - C 6 1.98452 -0.90689 99(v),130(v),134(v),125(v) 76(v),32(v),122(g),123(g) 120(g),33(v),77(v) 3. BD ( 1) N 1 - C 10 1.98452 -0.90690 33(v),128(v),135(v),124(v) 55(v),99(v),123(g),121(g) 120(g),98(v) 4. BD ( 1) N 1 - C 14 1.98452 -0.90689 77(v),32(v),129(v),132(v) 126(v),55(v),120(g),121(g) 122(g) 5. BD ( 1) C 2 - H 3 1.99118 -0.71141 122(v) 6. BD ( 1) C 2 - H 4 1.99118 -0.71141 121(v) 7. BD ( 1) C 2 - H 5 1.99118 -0.71141 123(v) 8. BD ( 1) C 6 - H 7 1.99118 -0.71140 120(v) 9. BD ( 1) C 6 - H 8 1.99118 -0.71141 122(v) 10. BD ( 1) C 6 - H 9 1.99118 -0.71141 123(v) 11. BD ( 1) C 10 - H 11 1.99118 -0.71141 121(v) 12. BD ( 1) C 10 - H 12 1.99118 -0.71141 120(v) 13. BD ( 1) C 10 - H 13 1.99118 -0.71141 123(v) 14. BD ( 1) C 14 - H 15 1.99118 -0.71141 120(v) 15. BD ( 1) C 14 - H 16 1.99118 -0.71141 121(v) 16. BD ( 1) C 14 - H 17 1.99118 -0.71141 122(v) 17. CR ( 1) N 1 1.99950 -14.47988 34(v),56(v),78(v),100(v) 18. CR ( 1) C 2 1.99946 -10.29151 42(v),46(v),50(v),30(v) 19. CR ( 1) C 6 1.99946 -10.29150 64(v),68(v),72(v) 20. CR ( 1) C 10 1.99946 -10.29151 28(v),86(v),90(v),94(v) 21. CR ( 1) C 14 1.99946 -10.29151 108(v),112(v),116(v) 22. RY*( 1) N 1 0.00070 1.71279 23. RY*( 2) N 1 0.00070 1.71279 24. RY*( 3) N 1 0.00062 1.57252 25. RY*( 4) N 1 0.00058 2.12433 26. RY*( 5) N 1 0.00058 2.12448 27. RY*( 6) N 1 0.00058 2.12427 28. RY*( 7) N 1 0.00022 0.78998 29. RY*( 8) N 1 0.00022 0.78998 30. RY*( 9) N 1 0.00022 0.78990 31. RY*( 10) N 1 0.00000 3.84419 32. RY*( 1) C 2 0.00304 0.69100 33. RY*( 2) C 2 0.00304 0.69099 34. RY*( 3) C 2 0.00145 0.91446 35. RY*( 4) C 2 0.00027 0.83233 36. RY*( 5) C 2 0.00002 2.14059 37. RY*( 6) C 2 0.00001 2.17441 38. RY*( 7) C 2 0.00001 2.01612 39. RY*( 8) C 2 0.00001 1.82369 40. RY*( 9) C 2 0.00001 1.99077 41. RY*( 10) C 2 0.00000 3.88472 42. RY*( 1) H 3 0.00050 0.46984 43. RY*( 2) H 3 0.00006 2.16981 44. RY*( 3) H 3 0.00005 2.16033 45. RY*( 4) H 3 0.00000 2.77212 46. RY*( 1) H 4 0.00050 0.46984 47. RY*( 2) H 4 0.00005 2.16033 48. RY*( 3) H 4 0.00006 2.16979 49. RY*( 4) H 4 0.00000 2.77212 50. RY*( 1) H 5 0.00050 0.46984 51. RY*( 2) H 5 0.00006 2.17030 52. RY*( 3) H 5 0.00005 2.15982 53. RY*( 4) H 5 0.00000 2.77213 54. RY*( 1) C 6 0.00304 0.69104 55. RY*( 2) C 6 0.00304 0.69112 56. RY*( 3) C 6 0.00145 0.91449 57. RY*( 4) C 6 0.00027 0.83226 58. RY*( 5) C 6 0.00001 2.16219 59. RY*( 6) C 6 0.00002 2.14249 60. RY*( 7) C 6 0.00001 2.03342 61. RY*( 8) C 6 0.00001 1.90148 62. RY*( 9) C 6 0.00001 1.90580 63. RY*( 10) C 6 0.00000 3.88485 64. RY*( 1) H 7 0.00050 0.46984 65. RY*( 2) H 7 0.00005 2.16388 66. RY*( 3) H 7 0.00005 2.16630 67. RY*( 4) H 7 0.00000 2.77208 68. RY*( 1) H 8 0.00050 0.46984 69. RY*( 2) H 8 0.00006 2.17031 70. RY*( 3) H 8 0.00005 2.15984 71. RY*( 4) H 8 0.00000 2.77212 72. RY*( 1) H 9 0.00050 0.46984 73. RY*( 2) H 9 0.00006 2.16937 74. RY*( 3) H 9 0.00005 2.16076 75. RY*( 4) H 9 0.00000 2.77213 76. RY*( 1) C 10 0.00304 0.69104 77. RY*( 2) C 10 0.00304 0.69110 78. RY*( 3) C 10 0.00145 0.91447 79. RY*( 4) C 10 0.00027 0.83233 80. RY*( 5) C 10 0.00001 2.18454 81. RY*( 6) C 10 0.00001 2.13329 82. RY*( 7) C 10 0.00001 2.00791 83. RY*( 8) C 10 0.00001 1.92047 84. RY*( 9) C 10 0.00001 1.89918 85. RY*( 10) C 10 0.00000 3.88476 86. RY*( 1) H 11 0.00050 0.46984 87. RY*( 2) H 11 0.00005 2.16023 88. RY*( 3) H 11 0.00006 2.16992 89. RY*( 4) H 11 0.00000 2.77210 90. RY*( 1) H 12 0.00050 0.46984 91. RY*( 2) H 12 0.00006 2.16991 92. RY*( 3) H 12 0.00005 2.16024 93. RY*( 4) H 12 0.00000 2.77212 94. RY*( 1) H 13 0.00050 0.46984 95. RY*( 2) H 13 0.00005 2.16519 96. RY*( 3) H 13 0.00005 2.16496 97. RY*( 4) H 13 0.00000 2.77210 98. RY*( 1) C 14 0.00304 0.69103 99. RY*( 2) C 14 0.00304 0.69113 100. RY*( 3) C 14 0.00145 0.91445 101. RY*( 4) C 14 0.00027 0.83227 102. RY*( 5) C 14 0.00001 2.14425 103. RY*( 6) C 14 0.00001 2.17033 104. RY*( 7) C 14 0.00001 2.02467 105. RY*( 8) C 14 0.00001 1.83324 106. RY*( 9) C 14 0.00001 1.97288 107. RY*( 10) C 14 0.00000 3.88483 108. RY*( 1) H 15 0.00050 0.46985 109. RY*( 2) H 15 0.00005 2.16039 110. RY*( 3) H 15 0.00006 2.16975 111. RY*( 4) H 15 0.00000 2.77210 112. RY*( 1) H 16 0.00050 0.46984 113. RY*( 2) H 16 0.00006 2.16920 114. RY*( 3) H 16 0.00005 2.16093 115. RY*( 4) H 16 0.00000 2.77214 116. RY*( 1) H 17 0.00050 0.46984 117. RY*( 2) H 17 0.00006 2.16950 118. RY*( 3) H 17 0.00005 2.16066 119. RY*( 4) H 17 0.00000 2.77211 120. BD*( 1) N 1 - C 2 0.01804 0.06155 121. BD*( 1) N 1 - C 6 0.01803 0.06157 122. BD*( 1) N 1 - C 10 0.01803 0.06157 123. BD*( 1) N 1 - C 14 0.01803 0.06156 124. BD*( 1) C 2 - H 3 0.00458 0.27782 125. BD*( 1) C 2 - H 4 0.00458 0.27782 126. BD*( 1) C 2 - H 5 0.00458 0.27782 127. BD*( 1) C 6 - H 7 0.00458 0.27783 128. BD*( 1) C 6 - H 8 0.00459 0.27784 129. BD*( 1) C 6 - H 9 0.00459 0.27783 130. BD*( 1) C 10 - H 11 0.00459 0.27782 131. BD*( 1) C 10 - H 12 0.00459 0.27783 132. BD*( 1) C 10 - H 13 0.00459 0.27782 133. BD*( 1) C 14 - H 15 0.00458 0.27782 134. BD*( 1) C 14 - H 16 0.00459 0.27783 135. BD*( 1) C 14 - H 17 0.00459 0.27783 ------------------------------- 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-276|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|MWT12| 09-Mar-2015|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N( CH3)4+ Frequency NBO SCF||1,1|N,0,-0.000006,0.000003,0.000001|C,0,0.94 0017,-1.088956,0.457058|H,0,1.549751,-1.406906,-0.388865|H,0,1.576768, -0.695817,1.249807|H,0,0.352971,-1.928061,0.830869|C,0,-0.888538,-0.53 0753,-1.098703|H,0,-1.563025,0.262591,-1.421398|H,0,-0.264594,-0.85293 2,-1.932577|H,0,-1.461326,-1.374258,-0.712869|C,0,-0.851378,0.450297,1 .16221|H,0,-0.200782,0.831521,1.949517|H,0,-1.526099,1.236037,0.821895 |H,0,-1.424504,-0.400785,1.530511|C,0,0.799904,1.169411,-0.520567|H,0, 0.112386,1.949629,-0.84774|H,0,1.437744,1.544972,0.279786|H,0,1.41072, 0.833993,-1.358932||Version=EM64W-G09RevD.01|State=1-A|HF=-214.1812784 |RMSD=4.791e-009|Dipole=0.0000306,-0.0000352,0.0000659|Quadrupole=0.00 0033,-0.0000735,0.0000405,-0.000009,-0.0000076,-0.000055|PG=C01 [X(C4H 12N1)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 09 15:35:59 2015.