Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3772. 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 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\nl411\Desktop\Mini Project\nl_mlc1_opt_631g_dp_2_pop.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]+ optimisation ----------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 1.0738 -0.97769 -0.41166 H 2.04735 -0.56501 -0.14646 H 0.91236 -1.92029 0.1117 H 1.01496 -1.13362 -1.48901 C -1.35474 -0.55889 -0.36153 H -1.49729 -1.5048 0.16134 H -2.12251 0.15401 -0.06025 H -1.39478 -0.71795 -1.43928 C 0.06968 0.22558 1.49084 H 1.05103 0.6289 1.74132 H -0.70912 0.93247 1.77761 H -0.08402 -0.72636 1.99942 C 0.21127 1.31099 -0.71765 H 0.15907 1.13734 -1.79263 H -0.5686 2.00946 -0.41366 H 1.19155 1.70586 -0.45008 N 0. 0. -0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073796 -0.977691 -0.411661 2 1 0 2.047351 -0.565007 -0.146459 3 1 0 0.912361 -1.920287 0.111705 4 1 0 1.014956 -1.133617 -1.489010 5 6 0 -1.354742 -0.558888 -0.361528 6 1 0 -1.497293 -1.504796 0.161344 7 1 0 -2.122508 0.154012 -0.060253 8 1 0 -1.394777 -0.717948 -1.439284 9 6 0 0.069678 0.225579 1.490843 10 1 0 1.051034 0.628901 1.741322 11 1 0 -0.709115 0.932474 1.777609 12 1 0 -0.084019 -0.726360 1.999424 13 6 0 0.211269 1.310994 -0.717652 14 1 0 0.159065 1.137339 -1.792632 15 1 0 -0.568602 2.009458 -0.413660 16 1 0 1.191549 1.705863 -0.450084 17 7 0 -0.000002 0.000000 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090160 0.000000 3 H 1.090165 1.786515 0.000000 4 H 1.090164 1.786505 1.786523 0.000000 5 C 2.464895 3.408890 2.686469 2.686446 0.000000 6 H 2.686386 3.680006 2.445716 3.028669 1.090165 7 H 3.408900 4.232274 3.680043 3.680083 1.090164 8 H 2.686509 3.680086 3.028873 2.445826 1.090166 9 C 2.464880 2.686443 2.686426 3.408884 2.464881 10 H 2.686445 2.445768 3.028736 3.680056 3.408897 11 H 3.408872 3.680027 3.680037 4.232251 2.686429 12 H 2.686454 3.028793 2.445756 3.680051 2.686425 13 C 2.464886 2.686417 3.408892 2.686452 2.464888 14 H 2.686479 3.028777 3.680086 2.445807 2.686421 15 H 3.408891 3.680011 4.232276 3.680075 2.686472 16 H 2.686411 2.445697 3.680016 3.028728 3.408890 17 N 1.509431 2.128928 2.128941 2.128934 1.509429 6 7 8 9 10 6 H 0.000000 7 H 1.786517 0.000000 8 H 1.786519 1.786515 0.000000 9 C 2.686478 2.686392 3.408888 0.000000 10 H 3.680076 3.680022 4.232286 1.090168 0.000000 11 H 3.028832 2.445694 3.680004 1.090163 1.786505 12 H 2.445781 3.028657 3.680065 1.090167 1.786530 13 C 3.408884 2.686503 2.686400 2.464878 2.686449 14 H 3.680003 3.028803 2.445684 3.408887 3.680075 15 H 3.680092 2.445853 3.028731 2.686402 3.028713 16 H 4.232262 3.680106 3.680007 2.686454 2.445783 17 N 2.128926 2.128939 2.128936 1.509428 2.128946 11 12 13 14 15 11 H 0.000000 12 H 1.786527 0.000000 13 C 2.686394 3.408887 0.000000 14 H 3.679991 4.232276 1.090167 0.000000 15 H 2.445669 3.680013 1.090166 1.786521 0.000000 16 H 3.028741 3.680064 1.090166 1.786526 1.786513 17 N 2.128912 2.128938 1.509423 2.128933 2.128929 16 17 16 H 0.000000 17 N 2.128928 0.000000 Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073723 -0.977684 -0.411868 2 1 0 2.047328 -0.564986 -0.146870 3 1 0 0.912405 -1.920276 0.111541 4 1 0 1.014665 -1.133623 -1.489203 5 6 0 -1.354809 -0.558907 -0.361245 6 1 0 -1.497243 -1.504811 0.161667 7 1 0 -2.122522 0.153988 -0.059822 8 1 0 -1.395062 -0.717981 -1.438991 9 6 0 0.069979 0.225598 1.490826 10 1 0 1.051382 0.628933 1.741100 11 1 0 -0.708763 0.932488 1.777742 12 1 0 -0.083603 -0.726337 1.999450 13 6 0 0.211108 1.310988 -0.717711 14 1 0 0.158687 1.137319 -1.792678 15 1 0 -0.568709 2.009447 -0.413568 16 1 0 1.191438 1.705871 -0.450348 17 7 0 -0.000002 0.000000 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174397 4.6174247 4.6174069 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 213.0898156243 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) = -214.181271324 A.U. after 11 cycles NFock= 11 Conv=0.91D-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 -- -1.19645 -0.92556 -0.92555 -0.92555 -0.80746 Alpha occ. eigenvalues -- -0.69896 -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 -0.06863 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -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 0.29680 Alpha virt. eigenvalues -- 0.29680 0.37131 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54826 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67851 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73118 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 1.27496 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61879 1.61879 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63902 1.69275 1.69276 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82226 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86857 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92364 1.92365 2.10498 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21820 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44140 2.44141 2.44142 Alpha virt. eigenvalues -- 2.47240 2.47842 2.47843 2.47843 2.66408 Alpha virt. eigenvalues -- 2.66409 2.66409 2.71266 2.71266 2.75276 Alpha virt. eigenvalues -- 2.75276 2.75276 2.95983 3.03760 3.03760 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32452 3.32453 3.96324 Alpha virt. eigenvalues -- 4.31129 4.33175 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 C 1S 0.00000 -0.14841 -0.13598 0.77568 0.58637 2 2S -0.00003 -0.00760 -0.00692 0.03934 0.02890 3 2PX -0.00019 0.00021 0.00010 -0.00048 -0.00033 4 2PY 0.00017 -0.00001 -0.00002 0.00050 0.00028 5 2PZ 0.00007 0.00002 -0.00017 0.00019 0.00012 6 3S -0.00017 0.00293 0.00251 -0.01378 -0.00712 7 3PX 0.00005 -0.00136 -0.00033 0.00083 0.00001 8 3PY -0.00004 -0.00063 -0.00049 -0.00139 0.00018 9 3PZ -0.00002 -0.00050 0.00147 -0.00032 0.00005 10 4XX 0.00014 0.00143 0.00121 -0.00684 -0.00538 11 4YY 0.00012 0.00122 0.00111 -0.00689 -0.00536 12 4ZZ 0.00003 0.00123 0.00126 -0.00679 -0.00536 13 4XY -0.00014 -0.00001 0.00000 0.00010 0.00000 14 4XZ -0.00006 0.00001 -0.00006 0.00004 0.00000 15 4YZ 0.00005 -0.00002 0.00008 -0.00003 0.00000 16 2 H 1S -0.00002 0.00014 -0.00001 0.00007 -0.00016 17 2S -0.00004 0.00038 -0.00035 0.00224 0.00124 18 3PX 0.00005 -0.00003 -0.00001 0.00008 0.00008 19 3PY -0.00002 -0.00001 0.00002 0.00013 0.00003 20 3PZ -0.00001 0.00000 -0.00010 0.00005 0.00002 21 3 H 1S -0.00002 -0.00009 -0.00015 -0.00002 -0.00014 22 2S -0.00004 -0.00076 -0.00107 0.00181 0.00136 23 3PX 0.00003 0.00008 0.00000 -0.00007 -0.00001 24 3PY -0.00004 0.00004 -0.00002 -0.00009 -0.00007 25 3PZ 0.00000 0.00004 -0.00006 0.00011 0.00003 26 4 H 1S -0.00002 -0.00011 0.00013 0.00003 -0.00014 27 2S -0.00004 -0.00085 0.00033 0.00206 0.00133 28 3PX 0.00003 0.00008 0.00003 -0.00005 -0.00001 29 3PY -0.00003 0.00004 0.00005 0.00006 -0.00002 30 3PZ -0.00003 0.00001 0.00002 -0.00015 -0.00008 31 5 C 1S 0.00000 0.90248 0.08433 -0.10819 0.39082 32 2S -0.00003 0.04561 0.00423 -0.00541 0.01900 33 2PX 0.00024 0.00073 0.00009 -0.00015 0.00024 34 2PY 0.00010 0.00031 0.00007 0.00010 0.00011 35 2PZ 0.00006 0.00021 -0.00013 0.00001 0.00007 36 3S -0.00017 -0.01540 -0.00133 0.00164 -0.00371 37 3PX -0.00006 -0.00135 -0.00030 0.00075 0.00050 38 3PY -0.00002 -0.00067 -0.00050 -0.00134 0.00010 39 3PZ -0.00002 -0.00052 0.00146 -0.00030 0.00004 40 4XX 0.00022 -0.00808 -0.00078 0.00107 -0.00361 41 4YY 0.00005 -0.00796 -0.00081 0.00091 -0.00364 42 4ZZ 0.00003 -0.00796 -0.00067 0.00093 -0.00365 43 4XY 0.00010 -0.00008 -0.00004 -0.00009 0.00001 44 4XZ 0.00006 -0.00005 0.00008 -0.00002 0.00000 45 4YZ 0.00003 -0.00002 0.00005 0.00000 0.00000 46 6 H 1S -0.00002 0.00000 -0.00013 -0.00009 -0.00016 47 2S -0.00004 0.00233 -0.00042 -0.00079 0.00079 48 3PX -0.00004 0.00005 0.00001 -0.00005 -0.00003 49 3PY -0.00003 -0.00012 -0.00005 0.00005 -0.00004 50 3PZ 0.00000 0.00012 -0.00005 0.00005 0.00002 51 7 H 1S -0.00002 0.00002 -0.00003 0.00017 -0.00014 52 2S -0.00004 0.00241 0.00007 0.00054 0.00086 53 3PX -0.00005 -0.00005 0.00000 0.00003 -0.00005 54 3PY -0.00001 0.00015 0.00006 0.00000 0.00002 55 3PZ -0.00001 0.00008 -0.00009 -0.00002 0.00001 56 8 H 1S -0.00002 -0.00001 0.00015 -0.00004 -0.00016 57 2S -0.00004 0.00224 0.00098 -0.00054 0.00076 58 3PX -0.00004 0.00007 0.00002 -0.00005 -0.00003 59 3PY -0.00002 0.00001 0.00004 0.00009 -0.00001 60 3PZ -0.00003 -0.00016 -0.00001 0.00000 -0.00005 61 9 C 1S 0.00000 -0.31284 0.75899 -0.28859 0.47833 62 2S -0.00003 -0.01592 0.03839 -0.01455 0.02343 63 2PX -0.00001 0.00014 0.00000 -0.00007 -0.00004 64 2PY -0.00004 0.00010 -0.00003 0.00016 -0.00005 65 2PZ -0.00027 0.00028 -0.00070 0.00024 -0.00035 66 3S -0.00017 0.00579 -0.01310 0.00478 -0.00524 67 3PX 0.00000 -0.00132 -0.00031 0.00077 0.00021 68 3PY 0.00001 -0.00067 -0.00050 -0.00134 -0.00006 69 3PZ 0.00007 -0.00058 0.00150 -0.00029 -0.00034 70 4XX 0.00001 0.00276 -0.00664 0.00256 -0.00442 71 4YY 0.00002 0.00270 -0.00667 0.00256 -0.00441 72 4ZZ 0.00026 0.00278 -0.00684 0.00258 -0.00440 73 4XY 0.00000 0.00004 0.00001 -0.00004 -0.00001 74 4XZ 0.00001 0.00010 0.00002 -0.00006 -0.00002 75 4YZ 0.00004 0.00006 0.00003 0.00011 0.00000 76 10 H 1S -0.00002 0.00012 0.00007 -0.00002 -0.00017 77 2S -0.00004 -0.00010 0.00228 -0.00089 0.00092 78 3PX 0.00002 -0.00006 0.00013 -0.00008 0.00005 79 3PY 0.00001 -0.00002 0.00008 0.00007 0.00003 80 3PZ 0.00005 0.00000 -0.00005 0.00000 0.00003 81 11 H 1S -0.00002 -0.00009 0.00003 0.00015 -0.00013 82 2S -0.00004 -0.00117 0.00206 0.00001 0.00112 83 3PX -0.00001 0.00011 -0.00008 0.00006 -0.00005 84 3PY 0.00002 0.00003 0.00013 -0.00001 0.00003 85 3PZ 0.00005 0.00002 -0.00004 -0.00002 0.00003 86 12 H 1S -0.00002 -0.00011 -0.00007 -0.00011 -0.00015 87 2S -0.00004 -0.00125 0.00156 -0.00132 0.00104 88 3PX 0.00000 0.00009 -0.00001 -0.00005 -0.00002 89 3PY -0.00001 0.00006 -0.00015 0.00007 -0.00005 90 3PZ 0.00005 0.00002 0.00001 0.00002 0.00004 91 13 C 1S 0.00000 -0.22763 -0.62009 -0.53806 0.51009 92 2S -0.00003 -0.01161 -0.03143 -0.02718 0.02504 93 2PX -0.00004 0.00015 0.00009 -0.00002 -0.00007 94 2PY -0.00023 0.00021 0.00045 0.00048 -0.00033 95 2PZ 0.00013 -0.00003 -0.00036 -0.00016 0.00018 96 3S -0.00017 0.00431 0.01095 0.00913 -0.00579 97 3PX 0.00001 -0.00133 -0.00032 0.00077 0.00018 98 3PY 0.00006 -0.00071 -0.00056 -0.00135 -0.00028 99 3PZ -0.00003 -0.00049 0.00149 -0.00029 0.00011 100 4XX 0.00002 0.00203 0.00541 0.00473 -0.00470 101 4YY 0.00021 0.00204 0.00548 0.00488 -0.00468 102 4ZZ 0.00007 0.00192 0.00554 0.00470 -0.00469 103 4XY 0.00004 0.00011 0.00003 -0.00006 -0.00002 104 4XZ -0.00002 -0.00002 -0.00002 0.00001 0.00000 105 4YZ -0.00012 0.00000 -0.00010 -0.00003 0.00000 106 14 H 1S -0.00002 -0.00011 0.00008 -0.00008 -0.00015 107 2S -0.00004 -0.00108 -0.00109 -0.00180 0.00111 108 3PX 0.00001 0.00009 0.00003 -0.00005 -0.00002 109 3PY 0.00004 0.00004 0.00006 0.00009 0.00000 110 3PZ -0.00004 0.00003 0.00011 0.00008 -0.00007 111 15 H 1S -0.00002 -0.00008 -0.00010 0.00013 -0.00013 112 2S -0.00004 -0.00092 -0.00200 -0.00072 0.00122 113 3PX -0.00001 0.00010 0.00008 0.00009 -0.00005 114 3PY 0.00005 0.00003 -0.00003 -0.00004 0.00005 115 3PZ -0.00002 0.00003 -0.00011 -0.00003 0.00001 116 16 H 1S -0.00002 0.00013 -0.00005 -0.00005 -0.00017 117 2S -0.00004 0.00015 -0.00178 -0.00162 0.00102 118 3PX 0.00002 -0.00005 -0.00008 -0.00012 0.00006 119 3PY 0.00005 -0.00001 -0.00002 0.00005 0.00004 120 3PZ -0.00002 -0.00001 -0.00012 0.00001 0.00001 121 17 N 1S 0.99272 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0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00010 -0.00183 0.00000 0.00000 0.00000 124 2PY -0.00018 -0.00283 0.00000 0.00001 0.00000 125 2PZ -0.00001 -0.00011 0.00000 0.00000 0.00000 126 3S -0.00204 -0.00466 -0.00003 0.00003 0.00001 127 3PX -0.00083 -0.00400 0.00000 0.00002 0.00000 128 3PY -0.00301 -0.00806 -0.00002 0.00013 0.00003 129 3PZ -0.00034 -0.00055 0.00000 0.00002 -0.00001 130 4XX 0.00002 0.00034 0.00000 0.00000 0.00000 131 4YY 0.00003 -0.00002 0.00000 0.00000 0.00000 132 4ZZ -0.00001 -0.00019 0.00000 0.00000 0.00000 133 4XY 0.00009 0.00026 0.00000 0.00000 0.00000 134 4XZ 0.00001 0.00000 0.00000 0.00000 0.00000 135 4YZ 0.00000 -0.00003 0.00000 0.00000 0.00000 121 122 123 124 125 121 17 N 1S 2.05980 122 2S -0.02646 0.40082 123 2PX 0.00000 0.00000 0.53112 124 2PY 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 0.64199 127 3PX 0.00000 0.18054 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18056 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00153 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00009 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00015 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 0.00142 132 4ZZ -0.00012 0.00161 133 4XY 0.00000 0.00000 0.00125 134 4XZ 0.00000 0.00000 0.00000 0.00100 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00115 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69481 3 2PX 0.66117 4 2PY 0.67910 5 2PZ 0.75062 6 3S 0.60778 7 3PX 0.22836 8 3PY 0.24931 9 3PZ 0.33280 10 4XX -0.00647 11 4YY -0.00839 12 4ZZ -0.00713 13 4XY 0.01131 14 4XZ 0.00385 15 4YZ 0.00644 16 2 H 1S 0.52578 17 2S 0.28073 18 3PX 0.00701 19 3PY 0.00238 20 3PZ 0.00246 21 3 H 1S 0.52577 22 2S 0.28075 23 3PX 0.00181 24 3PY 0.00673 25 3PZ 0.00333 26 4 H 1S 0.52577 27 2S 0.28074 28 3PX 0.00178 29 3PY 0.00213 30 3PZ 0.00795 31 5 C 1S 1.99207 32 2S 0.69480 33 2PX 0.59907 34 2PY 0.73763 35 2PZ 0.75418 36 3S 0.60784 37 3PX 0.15589 38 3PY 0.31770 39 3PZ 0.33698 40 4XX -0.00417 41 4YY -0.00948 42 4ZZ -0.00717 43 4XY 0.01031 44 4XZ 0.00453 45 4YZ 0.00557 46 6 H 1S 0.52576 47 2S 0.28072 48 3PX 0.00178 49 3PY 0.00672 50 3PZ 0.00336 51 7 H 1S 0.52577 52 2S 0.28072 53 3PX 0.00506 54 3PY 0.00422 55 3PZ 0.00258 56 8 H 1S 0.52576 57 2S 0.28072 58 3PX 0.00158 59 3PY 0.00235 60 3PZ 0.00793 61 9 C 1S 1.99207 62 2S 0.69481 63 2PX 0.76561 64 2PY 0.76142 65 2PZ 0.56385 66 3S 0.60779 67 3PX 0.35030 68 3PY 0.34541 69 3PZ 0.11477 70 4XX -0.00831 71 4YY -0.00970 72 4ZZ -0.00138 73 4XY 0.00727 74 4XZ 0.00432 75 4YZ 0.00740 76 10 H 1S 0.52577 77 2S 0.28073 78 3PX 0.00682 79 3PY 0.00309 80 3PZ 0.00195 81 11 H 1S 0.52577 82 2S 0.28074 83 3PX 0.00507 84 3PY 0.00471 85 3PZ 0.00208 86 12 H 1S 0.52577 87 2S 0.28075 88 3PX 0.00239 89 3PY 0.00632 90 3PZ 0.00315 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.76200 94 2PY 0.60969 95 2PZ 0.71919 96 3S 0.60776 97 3PX 0.34605 98 3PY 0.16826 99 3PZ 0.29613 100 4XX -0.00828 101 4YY -0.00604 102 4ZZ -0.00674 103 4XY 0.00899 104 4XZ 0.00281 105 4YZ 0.00887 106 14 H 1S 0.52578 107 2S 0.28075 108 3PX 0.00228 109 3PY 0.00155 110 3PZ 0.00803 111 15 H 1S 0.52577 112 2S 0.28074 113 3PX 0.00497 114 3PY 0.00455 115 3PZ 0.00234 116 16 H 1S 0.52578 117 2S 0.28075 118 3PX 0.00690 119 3PY 0.00270 120 3PZ 0.00227 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82471 126 3S 0.88667 127 3PX 0.41421 128 3PY 0.41426 129 3PZ 0.41425 130 4XX -0.00276 131 4YY -0.00347 132 4ZZ -0.00222 133 4XY 0.01135 134 4XZ 0.00887 135 4YZ 0.01029 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928702 0.390123 0.390115 0.390122 -0.045932 -0.002990 2 H 0.390123 0.499902 -0.023036 -0.023040 0.003862 0.000011 3 H 0.390115 -0.023036 0.499904 -0.023034 -0.002989 0.003156 4 H 0.390122 -0.023040 -0.023034 0.499897 -0.002988 -0.000389 5 C -0.045932 0.003862 -0.002989 -0.002988 4.928797 0.390123 6 H -0.002990 0.000011 0.003156 -0.000389 0.390123 0.499847 7 H 0.003862 -0.000192 0.000010 0.000010 0.390119 -0.023030 8 H -0.002991 0.000010 -0.000389 0.003156 0.390112 -0.023029 9 C -0.045925 -0.002989 -0.002990 0.003862 -0.045924 -0.002991 10 H -0.002989 0.003155 -0.000389 0.000010 0.003862 0.000010 11 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 -0.000389 12 H -0.002991 -0.000389 0.003156 0.000010 -0.002988 0.003156 13 C -0.045915 -0.002989 0.003862 -0.002990 -0.045912 0.003862 14 H -0.002990 -0.000389 0.000010 0.003155 -0.002989 0.000011 15 H 0.003862 0.000010 -0.000192 0.000010 -0.002991 0.000010 16 H -0.002989 0.003155 0.000010 -0.000389 0.003862 -0.000192 17 N 0.240685 -0.028842 -0.028834 -0.028842 0.240722 -0.028830 7 8 9 10 11 12 1 C 0.003862 -0.002991 -0.045925 -0.002989 0.003862 -0.002991 2 H -0.000192 0.000010 -0.002989 0.003155 0.000010 -0.000389 3 H 0.000010 -0.000389 -0.002990 -0.000389 0.000010 0.003156 4 H 0.000010 0.003156 0.003862 0.000010 -0.000192 0.000010 5 C 0.390119 0.390112 -0.045924 0.003862 -0.002990 -0.002988 6 H -0.023030 -0.023029 -0.002991 0.000010 -0.000389 0.003156 7 H 0.499875 -0.023040 -0.002990 0.000010 0.003156 -0.000389 8 H -0.023040 0.499881 0.003862 -0.000192 0.000010 0.000010 9 C -0.002990 0.003862 4.928706 0.390126 0.390122 0.390117 10 H 0.000010 -0.000192 0.390126 0.499883 -0.023038 -0.023035 11 H 0.003156 0.000010 0.390122 -0.023038 0.499906 -0.023037 12 H -0.000389 0.000010 0.390117 -0.023035 -0.023037 0.499902 13 C -0.002988 -0.002990 -0.045918 -0.002989 -0.002991 0.003862 14 H -0.000389 0.003155 0.003862 0.000010 0.000010 -0.000192 15 H 0.003155 -0.000389 -0.002989 -0.000389 0.003155 0.000011 16 H 0.000010 0.000011 -0.002989 0.003155 -0.000389 0.000010 17 N -0.028844 -0.028841 0.240688 -0.028840 -0.028841 -0.028837 13 14 15 16 17 1 C -0.045915 -0.002990 0.003862 -0.002989 0.240685 2 H -0.002989 -0.000389 0.000010 0.003155 -0.028842 3 H 0.003862 0.000010 -0.000192 0.000010 -0.028834 4 H -0.002990 0.003155 0.000010 -0.000389 -0.028842 5 C -0.045912 -0.002989 -0.002991 0.003862 0.240722 6 H 0.003862 0.000011 0.000010 -0.000192 -0.028830 7 H -0.002988 -0.000389 0.003155 0.000010 -0.028844 8 H -0.002990 0.003155 -0.000389 0.000011 -0.028841 9 C -0.045918 0.003862 -0.002989 -0.002989 0.240688 10 H -0.002989 0.000010 -0.000389 0.003155 -0.028840 11 H -0.002991 0.000010 0.003155 -0.000389 -0.028841 12 H 0.003862 -0.000192 0.000011 0.000010 -0.028837 13 C 4.928642 0.390124 0.390129 0.390117 0.240667 14 H 0.390124 0.499909 -0.023033 -0.023040 -0.028833 15 H 0.390129 -0.023033 0.499899 -0.023043 -0.028841 16 H 0.390117 -0.023040 -0.023043 0.499937 -0.028847 17 N 0.240667 -0.028833 -0.028841 -0.028847 6.780276 Mulliken charges: 1 1 C -0.195620 2 H 0.181628 3 H 0.181619 4 H 0.181630 5 C -0.195757 6 H 0.181655 7 H 0.181654 8 H 0.181652 9 C -0.195641 10 H 0.181639 11 H 0.181622 12 H 0.181623 13 C -0.195584 14 H 0.181609 15 H 0.181626 16 H 0.181610 17 N -0.396965 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349257 5 C 0.349204 9 C 0.349243 13 C 0.349261 17 N -0.396965 Electronic spatial extent (au): = 447.1220 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8376 YY= -25.8376 ZZ= -25.8378 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0001 YY= 0.0000 ZZ= -0.0001 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4620 YYY= 0.4296 ZZZ= 1.0525 XYY= 0.3606 XXY= -0.7802 XXZ= -0.4329 XZZ= 0.1004 YZZ= 0.3494 YYZ= -0.6196 XYZ= -0.0060 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.1636 YYYY= -174.2016 ZZZZ= -168.8776 XXXY= 0.7971 XXXZ= 1.5855 YYYX= -1.2049 YYYZ= -4.7792 ZZZX= 0.5933 ZZZY= 1.4830 XXYY= -56.2855 XXZZ= -61.6087 YYZZ= -58.5703 XXYZ= 3.2967 YYXZ= -2.1777 ZZXY= 0.4081 N-N= 2.130898156243D+02 E-N=-9.116402953416D+02 KE= 2.120120690751D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648798 21.960531 2 O -10.414346 15.884833 3 O -10.414342 15.884870 4 O -10.414340 15.884852 5 O -10.414323 15.881026 6 O -1.196451 1.779462 7 O -0.925560 1.425107 8 O -0.925555 1.425109 9 O -0.925553 1.425111 10 O -0.807461 1.477473 11 O -0.698962 1.209824 12 O -0.698959 1.209850 13 O -0.698958 1.209851 14 O -0.622468 1.005200 15 O -0.622468 1.005201 16 O -0.580345 1.123502 17 O -0.580345 1.123502 18 O -0.580344 1.123503 19 O -0.579343 1.322425 20 O -0.579341 1.322384 21 O -0.579340 1.322415 22 V -0.133016 1.097729 23 V -0.068627 1.894019 24 V -0.066627 1.237179 25 V -0.066626 1.237232 26 V -0.066623 1.237274 27 V -0.026309 1.422577 28 V -0.026307 1.422571 29 V -0.026306 1.422623 30 V -0.011622 0.925569 31 V -0.011621 0.925574 32 V -0.004258 1.250868 33 V -0.004255 1.250888 34 V -0.004251 1.250939 35 V 0.038868 1.082422 36 V 0.038870 1.082423 37 V 0.038870 1.082423 38 V 0.291642 1.860669 39 V 0.291648 1.860698 40 V 0.291650 1.860702 41 V 0.296795 1.612228 42 V 0.296800 1.612218 43 V 0.371315 2.562031 44 V 0.448437 1.799450 45 V 0.448440 1.799428 46 V 0.448444 1.799422 47 V 0.548242 2.690258 48 V 0.548250 2.690233 49 V 0.548260 2.690195 50 V 0.624800 2.184609 51 V 0.624803 2.184624 52 V 0.624808 2.184708 53 V 0.678514 2.038937 54 V 0.678517 2.038933 55 V 0.678522 2.038877 56 V 0.679676 2.465477 57 V 0.730022 2.008250 58 V 0.731184 2.542687 59 V 0.731190 2.542692 60 V 0.731195 2.542686 61 V 0.738256 2.409644 62 V 0.738258 2.409651 63 V 0.779158 2.515046 64 V 0.779160 2.515043 65 V 0.779161 2.515048 66 V 1.035898 2.366852 67 V 1.035902 2.366859 68 V 1.274928 2.475882 69 V 1.274952 2.475879 70 V 1.274964 2.475871 71 V 1.302846 2.559933 72 V 1.302848 2.559934 73 V 1.302850 2.559937 74 V 1.588209 3.270633 75 V 1.618791 3.118294 76 V 1.618794 3.118314 77 V 1.618797 3.118295 78 V 1.639011 2.948480 79 V 1.639020 2.948485 80 V 1.692753 3.372617 81 V 1.692757 3.372650 82 V 1.692774 3.372602 83 V 1.822261 2.892481 84 V 1.822264 2.892489 85 V 1.822271 2.892470 86 V 1.836601 2.834261 87 V 1.868573 3.234772 88 V 1.868580 3.234778 89 V 1.868586 3.234787 90 V 1.905980 3.698721 91 V 1.913204 3.202534 92 V 1.913207 3.202564 93 V 1.913210 3.202546 94 V 1.923643 3.138787 95 V 1.923646 3.138786 96 V 2.104977 3.465565 97 V 2.104982 3.465571 98 V 2.104983 3.465570 99 V 2.218198 3.347320 100 V 2.218201 3.347324 101 V 2.218204 3.347330 102 V 2.407199 3.679657 103 V 2.407209 3.679670 104 V 2.441404 3.627938 105 V 2.441411 3.627898 106 V 2.441416 3.627969 107 V 2.472397 3.568713 108 V 2.478420 3.769151 109 V 2.478427 3.769168 110 V 2.478430 3.769135 111 V 2.664082 3.788451 112 V 2.664089 3.788456 113 V 2.664094 3.788463 114 V 2.712658 4.020595 115 V 2.712664 4.020608 116 V 2.752758 4.201797 117 V 2.752763 4.201808 118 V 2.752764 4.201810 119 V 2.959831 4.909515 120 V 3.037602 4.951365 121 V 3.037604 4.951365 122 V 3.037607 4.951373 123 V 3.205239 5.056625 124 V 3.205246 5.056633 125 V 3.205249 5.056641 126 V 3.233261 5.099067 127 V 3.233266 5.099070 128 V 3.233271 5.099067 129 V 3.324524 5.147162 130 V 3.324528 5.147163 131 V 3.963242 10.541244 132 V 4.311294 10.095375 133 V 4.331745 10.115394 134 V 4.331750 10.115391 135 V 4.331756 10.115382 Total kinetic energy from orbitals= 2.120120690751D+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]+ optimisation 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 -10.29165 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10846 4 C 1 S Ryd( 4S) 0.00001 4.13160 5 C 1 px Val( 2p) 1.03020 -0.28153 6 C 1 px Ryd( 3p) 0.00316 0.46049 7 C 1 py Val( 2p) 1.07422 -0.28495 8 C 1 py Ryd( 3p) 0.00315 0.47147 9 C 1 pz Val( 2p) 1.24986 -0.29857 10 C 1 pz Ryd( 3p) 0.00308 0.51534 11 C 1 dxy Ryd( 3d) 0.00115 2.09167 12 C 1 dxz Ryd( 3d) 0.00040 1.93248 13 C 1 dyz Ryd( 3d) 0.00063 2.08732 14 C 1 dx2y2 Ryd( 3d) 0.00059 2.10774 15 C 1 dz2 Ryd( 3d) 0.00100 2.28452 16 H 2 S Val( 1S) 0.72994 -0.09191 17 H 2 S Ryd( 2S) 0.00050 0.47456 18 H 2 px Ryd( 2p) 0.00036 2.68253 19 H 2 py Ryd( 2p) 0.00007 2.21991 20 H 2 pz Ryd( 2p) 0.00007 2.20014 21 H 3 S Val( 1S) 0.72994 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00005 2.13985 24 H 3 py Ryd( 2p) 0.00034 2.65311 25 H 3 pz Ryd( 2p) 0.00011 2.30960 26 H 4 S Val( 1S) 0.72994 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00005 2.13047 29 H 4 py Ryd( 2p) 0.00007 2.15482 30 H 4 pz Ryd( 2p) 0.00038 2.81729 31 C 5 S Cor( 1S) 1.99947 -10.29166 32 C 5 S Val( 2S) 1.11517 -0.47638 33 C 5 S Ryd( 3S) 0.00132 1.10844 34 C 5 S Ryd( 4S) 0.00001 4.13158 35 C 5 px Val( 2p) 0.87771 -0.26972 36 C 5 px Ryd( 3p) 0.00322 0.42239 37 C 5 py Val( 2p) 1.21799 -0.29612 38 C 5 py Ryd( 3p) 0.00310 0.50734 39 C 5 pz Val( 2p) 1.25862 -0.29926 40 C 5 pz Ryd( 3p) 0.00308 0.51751 41 C 5 dxy Ryd( 3d) 0.00095 2.14426 42 C 5 dxz Ryd( 3d) 0.00040 1.91953 43 C 5 dyz Ryd( 3d) 0.00060 2.10853 44 C 5 dx2y2 Ryd( 3d) 0.00080 2.04993 45 C 5 dz2 Ryd( 3d) 0.00102 2.28146 46 H 6 S Val( 1S) 0.72992 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00007 2.12319 49 H 6 py Ryd( 2p) 0.00032 2.66794 50 H 6 pz Ryd( 2p) 0.00011 2.31141 51 H 7 S Val( 1S) 0.72993 -0.09192 52 H 7 S Ryd( 2S) 0.00050 0.47455 53 H 7 px Ryd( 2p) 0.00027 2.46084 54 H 7 py Ryd( 2p) 0.00016 2.42884 55 H 7 pz Ryd( 2p) 0.00007 2.21288 56 H 8 S Val( 1S) 0.72993 -0.09192 57 H 8 S Ryd( 2S) 0.00050 0.47456 58 H 8 px Ryd( 2p) 0.00006 2.10905 59 H 8 py Ryd( 2p) 0.00007 2.17590 60 H 8 pz Ryd( 2p) 0.00038 2.81761 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11517 -0.47638 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13161 65 C 9 px Val( 2p) 1.28667 -0.30143 66 C 9 px Ryd( 3p) 0.00307 0.52452 67 C 9 py Val( 2p) 1.27639 -0.30063 68 C 9 py Ryd( 3p) 0.00307 0.52196 69 C 9 pz Val( 2p) 0.79123 -0.26300 70 C 9 pz Ryd( 3p) 0.00325 0.40081 71 C 9 dxy Ryd( 3d) 0.00077 2.22975 72 C 9 dxz Ryd( 3d) 0.00031 1.93902 73 C 9 dyz Ryd( 3d) 0.00059 2.07696 74 C 9 dx2y2 Ryd( 3d) 0.00062 2.13595 75 C 9 dz2 Ryd( 3d) 0.00147 2.12203 76 H 10 S Val( 1S) 0.72993 -0.09192 77 H 10 S Ryd( 2S) 0.00050 0.47456 78 H 10 px Ryd( 2p) 0.00030 2.70356 79 H 10 py Ryd( 2p) 0.00010 2.26084 80 H 10 pz Ryd( 2p) 0.00009 2.13816 81 H 11 S Val( 1S) 0.72994 -0.09192 82 H 11 S Ryd( 2S) 0.00050 0.47456 83 H 11 px Ryd( 2p) 0.00021 2.50329 84 H 11 py Ryd( 2p) 0.00019 2.44874 85 H 11 pz Ryd( 2p) 0.00010 2.15055 86 H 12 S Val( 1S) 0.72994 -0.09192 87 H 12 S Ryd( 2S) 0.00050 0.47456 88 H 12 px Ryd( 2p) 0.00006 2.18285 89 H 12 py Ryd( 2p) 0.00027 2.66263 90 H 12 pz Ryd( 2p) 0.00017 2.25708 91 C 13 S Cor( 1S) 1.99947 -10.29165 92 C 13 S Val( 2S) 1.11517 -0.47637 93 C 13 S Ryd( 3S) 0.00132 1.10843 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.27779 -0.30073 96 C 13 px Ryd( 3p) 0.00307 0.52232 97 C 13 py Val( 2p) 0.90379 -0.27173 98 C 13 py Ryd( 3p) 0.00321 0.42892 99 C 13 pz Val( 2p) 1.17269 -0.29259 100 C 13 pz Ryd( 3p) 0.00311 0.49605 101 C 13 dxy Ryd( 3d) 0.00077 2.19933 102 C 13 dxz Ryd( 3d) 0.00035 1.96000 103 C 13 dyz Ryd( 3d) 0.00088 1.99985 104 C 13 dx2y2 Ryd( 3d) 0.00085 2.04288 105 C 13 dz2 Ryd( 3d) 0.00092 2.30166 106 H 14 S Val( 1S) 0.72994 -0.09192 107 H 14 S Ryd( 2S) 0.00050 0.47456 108 H 14 px Ryd( 2p) 0.00006 2.16997 109 H 14 py Ryd( 2p) 0.00005 2.12100 110 H 14 pz Ryd( 2p) 0.00040 2.81160 111 H 15 S Val( 1S) 0.72994 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00020 2.49977 114 H 15 py Ryd( 2p) 0.00023 2.40539 115 H 15 pz Ryd( 2p) 0.00007 2.19741 116 H 16 S Val( 1S) 0.72995 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47457 118 H 16 px Ryd( 2p) 0.00031 2.70488 119 H 16 py Ryd( 2p) 0.00013 2.21115 120 H 16 pz Ryd( 2p) 0.00006 2.18655 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 1.57284 124 N 17 S Ryd( 4S) 0.00000 3.84416 125 N 17 px Val( 2p) 1.34528 -0.49708 126 N 17 px Ryd( 3p) 0.00024 0.77528 127 N 17 py Val( 2p) 1.34530 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34529 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77525 131 N 17 dxy Ryd( 3d) 0.00097 2.03827 132 N 17 dxz Ryd( 3d) 0.00077 1.79989 133 N 17 dyz Ryd( 3d) 0.00088 1.93594 134 N 17 dx2y2 Ryd( 3d) 0.00090 1.95258 135 N 17 dz2 Ryd( 3d) 0.00104 2.12292 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48342 1.99947 4.46946 0.01450 6.48342 H 2 0.26906 0.00000 0.72994 0.00100 0.73094 H 3 0.26906 0.00000 0.72994 0.00100 0.73094 H 4 0.26906 0.00000 0.72994 0.00100 0.73094 C 5 -0.48345 1.99947 4.46949 0.01450 6.48345 H 6 0.26908 0.00000 0.72992 0.00100 0.73092 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 -0.48342 1.99947 4.46945 0.01450 6.48342 H 10 0.26907 0.00000 0.72993 0.00100 0.73093 H 11 0.26906 0.00000 0.72994 0.00100 0.73094 H 12 0.26906 0.00000 0.72994 0.00100 0.73094 C 13 -0.48340 1.99947 4.46944 0.01450 6.48340 H 14 0.26906 0.00000 0.72994 0.00100 0.73094 H 15 0.26906 0.00000 0.72994 0.00100 0.73094 H 16 0.26905 0.00000 0.72995 0.00100 0.73095 N 17 -0.29506 1.99950 5.28966 0.00591 7.29506 ======================================================================= * 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 0.7580 0.0056 0.3378 -0.0233 0.2144 -0.0111 0.0158 0.0095 0.0050 0.0094 -0.0084 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0220 -0.0054 -0.0041 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 0.1400 -0.0215 0.7345 0.0043 -0.4189 0.0147 -0.0080 0.0047 0.0171 0.0120 0.0016 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0002 -0.0212 0.0091 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 0.0591 -0.0201 0.1121 0.0153 0.8477 -0.0077 -0.0008 -0.0056 -0.0026 -0.0002 -0.0220 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0018 -0.0057 -0.0222 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 -0.6319 -0.0268 0.5754 0.0244 0.2424 0.0103 -0.0324 -0.0136 0.0124 0.0030 -0.0158 ( 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 0.6159 -0.0001 -0.5608 0.0001 -0.2363 0.0000 -0.0142 -0.0060 0.0055 0.0013 -0.0069 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 0.0971 0.0223 0.7420 -0.0032 -0.4179 0.0138 -0.0006 0.0008 0.0176 0.0145 0.0018 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0065 -0.0201 0.0093 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 -0.5918 -0.0135 0.5705 -0.0200 0.2427 -0.0107 -0.0178 -0.0078 0.0088 -0.0029 -0.0077 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0188 -0.0125 -0.0049 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 0.0162 0.0237 0.1194 0.0078 0.8486 -0.0086 0.0006 0.0029 -0.0041 0.0005 -0.0223 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0045 -0.0046 -0.0221 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 -0.7974 -0.0339 -0.3289 -0.0140 -0.2126 -0.0090 -0.0234 -0.0151 -0.0062 -0.0235 0.0168 ( 66.35%) 0.8145* N 17 s( 25.00%)p 3.00( 74.97%)d 0.00( 0.03%) 0.0000 -0.5000 0.0007 0.0000 0.7771 -0.0001 0.3206 0.0000 0.2072 0.0000 -0.0103 -0.0066 -0.0027 -0.0103 0.0074 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 0.7757 -0.0125 0.3165 -0.0016 0.1808 0.0232 0.0132 0.0043 0.0016 0.0141 -0.0114 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0194 -0.0085 -0.0090 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 -0.6170 0.0122 0.5567 -0.0059 0.2098 0.0227 -0.0190 -0.0046 0.0038 0.0025 -0.0111 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0151 -0.0145 -0.0097 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 -0.1223 0.0034 -0.7558 0.0174 0.3852 0.0196 0.0054 -0.0022 -0.0133 -0.0161 -0.0073 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0028 0.0180 -0.0140 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 -0.0412 -0.0018 -0.1328 -0.0056 -0.8774 -0.0373 0.0005 0.0032 0.0104 -0.0007 0.0391 ( 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 0.0401 0.0000 0.1294 0.0000 0.8552 -0.0001 0.0002 0.0014 0.0046 -0.0003 0.0172 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 0.0439 -0.0045 0.1525 -0.0259 0.8423 -0.0022 -0.0006 -0.0026 -0.0105 0.0010 -0.0202 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0005 0.0002 -0.0230 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 -0.6195 0.0147 0.5375 0.0137 0.2489 -0.0171 -0.0167 -0.0101 0.0079 0.0054 -0.0072 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0147 -0.0173 -0.0040 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 0.7732 -0.0099 0.2973 0.0180 0.2198 -0.0166 0.0096 0.0111 0.0037 0.0152 -0.0080 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0198 -0.0113 -0.0033 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 -0.1242 -0.0053 -0.7716 -0.0328 0.4224 0.0179 0.0085 -0.0047 -0.0290 -0.0258 -0.0065 ( 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 0.1211 0.0000 0.7520 -0.0001 -0.4117 0.0001 0.0038 -0.0021 -0.0127 -0.0113 -0.0029 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 -0.0002 0.0000 -0.0001 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 -0.0003 0.0000 -0.0001 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 0.0000 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 0.0000 0.0000 0.0002 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 0.0000 0.0000 0.0148 0.6403 0.0161 0.7005 0.0001 0.0064 -0.0495 0.0107 -0.0009 -0.3086 0.0322 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 0.0043 0.1871 -0.0041 -0.1793 0.0210 0.9130 0.0379 -0.1498 0.1863 0.0092 0.2004 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 -0.0311 0.4320 0.0283 -0.3934 0.0119 -0.1658 -0.1050 -0.0442 0.0402 0.0099 -0.0511 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 0.0240 -0.5526 -0.0219 0.5032 -0.0092 0.2120 -0.1300 -0.0547 0.0499 0.0122 -0.0633 26. (0.00002) RY*( 5) C 1 s( 3.65%)p 0.15( 0.55%)d26.26( 95.80%) 27. (0.00001) RY*( 6) C 1 s( 0.60%)p 4.16( 2.50%)d99.99( 96.90%) 28. (0.00001) RY*( 7) C 1 s( 0.45%)p 7.87( 3.58%)d99.99( 95.97%) 29. (0.00001) RY*( 8) C 1 s( 0.03%)p99.99( 9.58%)d99.99( 90.39%) 30. (0.00001) RY*( 9) C 1 s( 0.91%)p 4.40( 3.98%)d99.99( 95.11%) 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 0.0442 0.0108 0.0081 33. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 34. (0.00005) 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 -0.0004 -0.0424 0.0183 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 0.0036 -0.0115 -0.0446 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 0.0000 0.0000 -0.0083 -0.3617 0.0202 0.8774 0.0000 -0.0011 0.2340 -0.0047 -0.0095 -0.2080 0.0267 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0002 0.0000 0.0049 0.2103 0.0020 0.0855 -0.0212 -0.9215 0.0244 -0.2173 -0.1243 0.0139 -0.1880 46. (0.00145) RY*( 3) C 5 s( 61.19%)p 0.61( 37.08%)d 0.03( 1.73%) 0.0000 -0.0061 0.7822 0.0071 0.0393 -0.5452 0.0162 -0.2250 0.0105 -0.1452 0.0757 0.0490 0.0202 0.0762 -0.0544 47. (0.00027) RY*( 4) C 5 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 -0.0303 0.6973 -0.0125 0.2877 -0.0081 0.1859 0.0938 0.0606 0.0250 0.0943 -0.0674 48. (0.00001) RY*( 5) C 5 s( 1.84%)p 3.15( 5.79%)d50.29( 92.37%) 49. (0.00001) RY*( 6) C 5 s( 0.75%)p 6.65( 5.01%)d99.99( 94.24%) 50. (0.00001) RY*( 7) C 5 s( 0.11%)p13.97( 1.57%)d99.99( 98.32%) 51. (0.00001) RY*( 8) C 5 s( 1.96%)p 2.21( 4.33%)d47.77( 93.71%) 52. (0.00001) RY*( 9) C 5 s( 0.98%)p 3.60( 3.51%)d97.88( 95.52%) 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 -0.0131 -0.0402 0.0185 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00005) 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 -0.0377 0.0249 0.0098 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00006) 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 -0.0091 -0.0094 -0.0443 63. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00006) 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 0.0218 0.9480 -0.0001 -0.0039 -0.0010 -0.0439 -0.1209 -0.2836 0.0005 -0.0563 0.0237 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 -0.0001 -0.0027 0.0216 0.9384 -0.0033 -0.1419 0.0285 0.0002 -0.3013 -0.0313 0.0790 68. (0.00145) RY*( 3) C 9 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 -0.0020 0.0282 -0.0065 0.0908 -0.0432 0.5999 0.0016 0.0104 0.0337 -0.0023 0.1267 69. (0.00027) RY*( 4) C 9 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.65%) 0.0000 0.0160 0.5762 0.1910 0.0016 -0.0360 0.0051 -0.1161 0.0334 -0.7673 0.0020 0.0129 0.0417 -0.0028 0.1569 70. (0.00001) RY*( 5) C 9 s( 0.00%)p 1.00( 1.73%)d56.95( 98.27%) 71. (0.00001) RY*( 6) C 9 s( 0.03%)p99.99( 7.95%)d99.99( 92.01%) 72. (0.00001) RY*( 7) C 9 s( 0.31%)p29.87( 9.23%)d99.99( 90.46%) 73. (0.00001) RY*( 8) C 9 s( 0.00%)p 1.00( 0.42%)d99.99( 99.57%) 74. (0.00002) RY*( 9) C 9 s( 5.30%)p 0.16( 0.86%)d17.72( 93.84%) 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 0.0389 0.0171 0.0181 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 -0.0302 0.0290 0.0195 81. (0.00006) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00005) 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 -0.0057 -0.0361 0.0282 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 0.0216 0.9397 -0.0028 -0.1200 0.0013 0.0573 -0.2912 0.0647 -0.0168 -0.0950 0.0232 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 0.0002 0.0072 0.0105 0.4548 0.0192 0.8330 0.0000 -0.0196 -0.1270 0.0764 0.2765 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 -0.0061 0.0850 -0.0380 0.5276 0.0208 -0.2887 0.0277 -0.0151 -0.0941 -0.0837 -0.0211 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 0.0047 -0.1087 0.0294 -0.6747 -0.0161 0.3694 0.0343 -0.0188 -0.1165 -0.1037 -0.0262 92. (0.00001) RY*( 5) C 13 s( 0.23%)p37.36( 8.64%)d99.99( 91.12%) 93. (0.00001) RY*( 6) C 13 s( 0.07%)p 6.81( 0.45%)d99.99( 99.49%) 94. (0.00002) RY*( 7) C 13 s( 2.85%)p 0.68( 1.93%)d33.44( 95.23%) 95. (0.00001) RY*( 8) C 13 s( 2.35%)p 0.68( 1.59%)d40.94( 96.06%) 96. (0.00001) RY*( 9) C 13 s( 0.15%)p50.32( 7.59%)d99.99( 92.26%) 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 -0.0009 0.0004 -0.0462 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 -0.0295 0.0347 0.0080 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 0.0397 0.0228 0.0065 107. (0.00005) RY*( 2) H 16 s( 0.00%)p 1.00(100.00%) 108. (0.00005) 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 0.0009 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0002 -0.4222 0.8848 -0.1393 -0.1356 -0.0330 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.2489 0.1183 0.6782 -0.6498 -0.2048 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 -0.0003 0.0000 -0.0001 0.0014 -0.0004 -0.0005 0.0002 0.0006 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.77%)d16.33( 94.23%) 0.0000 0.0000 0.0013 0.0000 -0.0167 -0.1998 0.0108 0.1297 -0.0020 -0.0237 -0.8340 -0.3422 0.3602 -0.0058 -0.0004 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.36( 94.24%) 0.0000 0.0000 0.0001 0.0000 0.0109 0.1306 0.0156 0.1868 -0.0061 -0.0725 0.1379 0.2672 0.5851 0.7139 -0.0055 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.77%)d16.34( 94.23%) 0.0000 0.0000 0.0005 0.0000 0.0017 0.0209 0.0062 0.0739 0.0190 0.2267 -0.0372 -0.0545 -0.1368 0.1323 -0.9496 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0043 0.0000 -0.0014 -0.0048 0.9710 -0.0023 0.0237 0.0846 0.0221 0.2213 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.26%)d 0.06( 5.74%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9709 0.0000 -0.0011 0.0000 -0.0043 -0.1894 -0.1054 -0.0020 -0.1000 0.0201 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0011 -0.0048 0.9710 0.0000 0.0013 0.0875 -0.0016 -0.1501 -0.1467 0.0737 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 -0.7580 -0.0056 -0.3378 0.0233 -0.2144 0.0111 -0.0158 -0.0095 -0.0050 -0.0094 0.0084 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0220 0.0054 0.0041 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 -0.1400 0.0215 -0.7345 -0.0043 0.4189 -0.0147 0.0080 -0.0047 -0.0171 -0.0120 -0.0016 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0002 0.0212 -0.0091 122. (0.00459) 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 -0.0591 0.0201 -0.1121 -0.0153 -0.8477 0.0077 0.0008 0.0056 0.0026 0.0002 0.0220 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0018 0.0057 0.0222 123. (0.01803) 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 -0.6319 -0.0268 0.5754 0.0244 0.2424 0.0103 -0.0324 -0.0136 0.0124 0.0030 -0.0158 ( 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 0.6159 -0.0001 -0.5608 0.0001 -0.2363 0.0000 -0.0142 -0.0060 0.0055 0.0013 -0.0069 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 -0.0971 -0.0223 -0.7420 0.0032 0.4179 -0.0138 0.0006 -0.0008 -0.0176 -0.0145 -0.0018 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0065 0.0201 -0.0093 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 0.5918 0.0135 -0.5705 0.0200 -0.2427 0.0107 0.0178 0.0078 -0.0088 0.0029 0.0077 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0188 0.0125 0.0049 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 -0.0162 -0.0237 -0.1194 -0.0078 -0.8486 0.0086 -0.0006 -0.0029 0.0041 -0.0005 0.0223 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0045 0.0046 0.0221 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8145* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7974 -0.0339 -0.3289 -0.0140 -0.2126 -0.0090 -0.0234 -0.0151 -0.0062 -0.0235 0.0168 ( 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 0.7771 -0.0001 0.3206 0.0000 0.2072 0.0000 -0.0103 -0.0066 -0.0027 -0.0103 0.0074 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 -0.7757 0.0125 -0.3165 0.0016 -0.1808 -0.0232 -0.0132 -0.0043 -0.0016 -0.0141 0.0114 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0194 0.0085 0.0090 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 0.6170 -0.0122 -0.5567 0.0059 -0.2098 -0.0227 0.0190 0.0046 -0.0038 -0.0025 0.0111 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0151 0.0145 0.0097 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 0.1223 -0.0034 0.7558 -0.0174 -0.3852 -0.0196 -0.0054 0.0022 0.0133 0.0161 0.0073 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0028 -0.0180 0.0140 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 -0.0412 -0.0018 -0.1328 -0.0056 -0.8774 -0.0373 0.0005 0.0032 0.0104 -0.0007 0.0391 ( 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 0.0401 0.0000 0.1294 0.0000 0.8552 -0.0001 0.0002 0.0014 0.0046 -0.0003 0.0172 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 -0.0439 0.0045 -0.1525 0.0259 -0.8423 0.0022 0.0006 0.0026 0.0105 -0.0010 0.0202 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0005 -0.0002 0.0230 133. (0.00459) 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 0.6195 -0.0147 -0.5375 -0.0137 -0.2489 0.0171 0.0167 0.0101 -0.0079 -0.0054 0.0072 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0147 0.0173 0.0040 134. (0.00459) 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 -0.7732 0.0099 -0.2973 -0.0180 -0.2198 0.0166 -0.0096 -0.0111 -0.0037 -0.0152 0.0080 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0198 0.0113 0.0033 135. (0.01803) 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 -0.1242 -0.0053 -0.7716 -0.0328 0.4224 0.0179 0.0085 -0.0047 -0.0290 -0.0258 -0.0065 ( 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 0.1211 0.0000 0.7520 -0.0001 -0.4117 0.0001 0.0038 -0.0021 -0.0127 -0.0113 -0.0029 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 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 4. BD ( 1) C 1 - N 17 / 44. RY*( 1) C 5 1.09 1.60 0.037 4. BD ( 1) C 1 - N 17 / 66. RY*( 1) C 9 0.76 1.60 0.031 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 0.52 1.60 0.026 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.85 1.60 0.033 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 1.12 1.60 0.038 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.13 1.60 0.038 8. BD ( 1) C 5 - N 17 / 88. RY*( 1) C 13 1.06 1.60 0.037 8. BD ( 1) C 5 - N 17 /120. BD*( 1) C 1 - H 2 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 1.25 1.60 0.040 12. BD ( 1) C 9 - N 17 / 45. RY*( 2) C 5 1.26 1.60 0.040 12. BD ( 1) C 9 - N 17 / 89. RY*( 2) C 13 1.27 1.60 0.040 12. BD ( 1) C 9 - N 17 /122. BD*( 1) C 1 - H 4 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 0.77 1.60 0.031 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.51 1.60 0.026 16. BD ( 1) C 13 - N 17 / 44. RY*( 1) C 5 0.81 1.60 0.032 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 1.24 1.60 0.040 16. BD ( 1) C 13 - N 17 /121. BD*( 1) C 1 - H 3 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 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 0.71 11.08 0.079 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 0.86 11.08 0.087 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 0.67 11.08 0.077 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 -0.71141 127(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 135(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90688 44(v),125(v),129(v),133(v) 88(v),66(v),127(g),131(g) 135(g),67(v) 5. BD ( 1) C 5 - H 6 1.99118 -0.71142 135(v) 6. BD ( 1) C 5 - H 7 1.99118 -0.71141 123(v) 7. BD ( 1) C 5 - H 8 1.99118 -0.71141 131(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 66(v),22(v),134(v),120(v) 128(v),88(v),131(g),135(g) 123(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 127(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 123(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90688 89(v),45(v),23(v),122(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 -0.71141 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),121(v),130(v),124(v) 44(v),22(v),123(g),127(g) 131(g),23(v) 17. CR ( 1) C 1 1.99946 -10.29151 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 -10.29151 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 -14.47988 90(v),24(v),68(v),46(v) 22. RY*( 1) C 1 0.00304 0.69106 23. RY*( 2) C 1 0.00304 0.69107 24. RY*( 3) C 1 0.00145 0.91452 25. RY*( 4) C 1 0.00027 0.83229 26. RY*( 5) C 1 0.00002 2.07939 27. RY*( 6) C 1 0.00001 1.90923 28. RY*( 7) C 1 0.00001 2.02760 29. RY*( 8) C 1 0.00001 1.95024 30. RY*( 9) C 1 0.00001 2.17896 31. RY*( 10) C 1 0.00000 3.88478 32. RY*( 1) H 2 0.00050 0.46984 33. RY*( 2) H 2 0.00005 2.16179 34. RY*( 3) H 2 0.00005 2.16837 35. RY*( 4) H 2 0.00000 2.77213 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16335 38. RY*( 3) H 3 0.00005 2.16680 39. RY*( 4) H 3 0.00000 2.77211 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00005 2.16415 42. RY*( 3) H 4 0.00005 2.16600 43. RY*( 4) H 4 0.00000 2.77211 44. RY*( 1) C 5 0.00304 0.69107 45. RY*( 2) C 5 0.00304 0.69107 46. RY*( 3) C 5 0.00145 0.91447 47. RY*( 4) C 5 0.00027 0.83235 48. RY*( 5) C 5 0.00001 2.04002 49. RY*( 6) C 5 0.00001 1.86378 50. RY*( 7) C 5 0.00001 2.07443 51. RY*( 8) C 5 0.00001 1.98280 52. RY*( 9) C 5 0.00001 2.18434 53. RY*( 10) C 5 0.00000 3.88470 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16335 56. RY*( 3) H 6 0.00005 2.16676 57. RY*( 4) H 6 0.00000 2.77212 58. RY*( 1) H 7 0.00050 0.46984 59. RY*( 2) H 7 0.00005 2.16171 60. RY*( 3) H 7 0.00006 2.16845 61. RY*( 4) H 7 0.00000 2.77208 62. RY*( 1) H 8 0.00050 0.46984 63. RY*( 2) H 8 0.00005 2.16080 64. RY*( 3) H 8 0.00006 2.16938 65. RY*( 4) H 8 0.00000 2.77206 66. RY*( 1) C 9 0.00304 0.69104 67. RY*( 2) C 9 0.00304 0.69108 68. RY*( 3) C 9 0.00145 0.91449 69. RY*( 4) C 9 0.00027 0.83230 70. RY*( 5) C 9 0.00001 2.17509 71. RY*( 6) C 9 0.00001 1.83060 72. RY*( 7) C 9 0.00001 1.93107 73. RY*( 8) C 9 0.00001 2.10990 74. RY*( 9) C 9 0.00002 2.09875 75. RY*( 10) C 9 0.00000 3.88478 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.17011 78. RY*( 3) H 10 0.00005 2.16002 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00050 0.46985 81. RY*( 2) H 11 0.00006 2.17004 82. RY*( 3) H 11 0.00005 2.16010 83. RY*( 4) H 11 0.00000 2.77212 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.17011 86. RY*( 3) H 12 0.00005 2.16002 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00304 0.69104 89. RY*( 2) C 13 0.00304 0.69107 90. RY*( 3) C 13 0.00145 0.91446 91. RY*( 4) C 13 0.00027 0.83230 92. RY*( 5) C 13 0.00001 2.03778 93. RY*( 6) C 13 0.00001 1.96928 94. RY*( 7) C 13 0.00002 1.97690 95. RY*( 8) C 13 0.00001 2.01725 96. RY*( 9) C 13 0.00001 2.14423 97. RY*( 10) C 13 0.00000 3.88482 98. RY*( 1) H 14 0.00050 0.46984 99. RY*( 2) H 14 0.00006 2.17000 100. RY*( 3) H 14 0.00005 2.16011 101. RY*( 4) H 14 0.00000 2.77215 102. RY*( 1) H 15 0.00050 0.46984 103. RY*( 2) H 15 0.00005 2.16433 104. RY*( 3) H 15 0.00005 2.16580 105. RY*( 4) H 15 0.00000 2.77212 106. RY*( 1) H 16 0.00050 0.46985 107. RY*( 2) H 16 0.00005 2.16405 108. RY*( 3) H 16 0.00005 2.16612 109. RY*( 4) H 16 0.00000 2.77209 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 1.57255 113. RY*( 4) N 17 0.00058 2.12420 114. RY*( 5) N 17 0.00058 2.12427 115. RY*( 6) N 17 0.00058 2.12422 116. RY*( 7) N 17 0.00022 0.79004 117. RY*( 8) N 17 0.00022 0.79025 118. RY*( 9) N 17 0.00022 0.79004 119. RY*( 10) N 17 0.00000 3.84416 120. BD*( 1) C 1 - H 2 0.00459 0.27783 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27783 123. BD*( 1) C 1 - N 17 0.01803 0.06155 124. BD*( 1) C 5 - H 6 0.00459 0.27782 125. BD*( 1) C 5 - H 7 0.00459 0.27782 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01803 0.06155 128. BD*( 1) C 9 - H 10 0.00459 0.27782 129. BD*( 1) C 9 - H 11 0.00459 0.27783 130. BD*( 1) C 9 - H 12 0.00459 0.27782 131. BD*( 1) C 9 - N 17 0.01803 0.06156 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27782 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01803 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-114|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|NL411| 03-Mar-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||[N (CH3)4]+ optimisation||1,1|C,0,1.07379615,-0.97769098,-0.4116605|H,0,2 .04735118,-0.56500689,-0.14645901|H,0,0.91236107,-1.92028748,0.1117045 |H,0,1.01495552,-1.13361655,-1.48901007|C,0,-1.35474181,-0.55888755,-0 .36152812|H,0,-1.49729275,-1.5047962,0.16134402|H,0,-2.12250807,0.1540 1217,-0.06025307|H,0,-1.39477672,-0.71794786,-1.43928439|C,0,0.0696780 2,0.22557931,1.49084332|H,0,1.05103394,0.62890059,1.74132182|H,0,-0.70 911543,0.93247435,1.77760895|H,0,-0.08401857,-0.72635953,1.99942437|C, 0,0.21126921,1.31099404,-0.71765178|H,0,0.15906544,1.13733915,-1.79263 231|H,0,-0.56860234,2.00945795,-0.41365962|H,0,1.19154882,1.70586292,- 0.45008445|N,0,-0.00000165,-0.00000021,-0.00000547||Version=EM64W-G09R evD.01|State=1-A|HF=-214.1812713|RMSD=9.119e-009|Dipole=-0.0000552,-0. 0000606,0.0000138|Quadrupole=0.0000507,0.0000193,-0.00007,0.0000509,0. 0000781,0.0000357|PG=C01 [X(C4H12N1)]||@ K N O W I N G IS A BARRIER WHICH PREVENTS LEARNING -- TEACHING OF THE BENE GESSERIT Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 19:53:42 2014.