Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5016. 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 19-Nov-2014 ****************************************** %NoSave %chk=\\icnas1.cc.ic.ac.uk\pjm11\3PC\pr\1\PJM_NCH34_MO.chk %rwf=PJM_NCH34_MO.rwf 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+ MO ----- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -0.88508 -1.17017 -0.35449 H -1.65457 -1.27523 0.41056 H -1.34579 -0.98307 -1.32465 H -0.27577 -2.07311 -0.39811 C 0.6451 -0.24557 1.34235 H 1.24262 -1.15563 1.2856 H 1.2815 0.60452 1.58894 H -0.1363 -0.35789 2.09419 C -0.83118 1.25833 0.06389 H -0.18323 2.09673 0.32021 H -1.29237 1.42649 -0.9095 H -1.60103 1.13449 0.82577 C 1.07117 0.15742 -1.05175 H 0.59527 0.3343 -2.01648 H 1.70442 1.00427 -0.78661 H 1.66522 -0.75587 -1.08998 N 0.00001 0. 0.00001 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.885081 -1.170172 -0.354492 2 1 0 -1.654569 -1.275231 0.410563 3 1 0 -1.345792 -0.983067 -1.324645 4 1 0 -0.275771 -2.073111 -0.398105 5 6 0 0.645098 -0.245573 1.342353 6 1 0 1.242623 -1.155629 1.285598 7 1 0 1.281495 0.604515 1.588938 8 1 0 -0.136298 -0.357894 2.094194 9 6 0 -0.831184 1.258328 0.063892 10 1 0 -0.183229 2.096727 0.320211 11 1 0 -1.292374 1.426489 -0.909496 12 1 0 -1.601030 1.134492 0.825769 13 6 0 1.071165 0.157417 -1.051751 14 1 0 0.595271 0.334300 -2.016477 15 1 0 1.704415 1.004266 -0.786612 16 1 0 1.665220 -0.755871 -1.089981 17 7 0 0.000007 0.000002 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090164 0.000000 3 H 1.090165 1.786519 0.000000 4 H 1.090165 1.786516 1.786510 0.000000 5 C 2.464876 2.686428 3.408874 2.686464 0.000000 6 H 2.686490 3.028814 3.680087 2.445843 1.090165 7 H 3.408883 3.680011 4.232259 3.680095 1.090163 8 H 2.686361 2.445663 3.679970 3.028692 1.090165 9 C 2.464866 2.686460 2.686393 3.408872 2.464871 10 H 3.408878 3.680096 3.679978 4.232268 2.686498 11 H 2.686367 3.028701 2.445641 3.679973 3.408873 12 H 2.686461 2.445818 3.028776 3.680067 2.686360 13 C 2.464865 3.408881 2.686421 2.686400 2.464887 14 H 2.686461 3.680067 2.445774 3.028774 3.408882 15 H 3.408870 4.232270 3.680045 3.679990 2.686399 16 H 2.686378 3.679995 3.028676 2.445661 2.686504 17 N 1.509423 2.128943 2.128920 2.128930 1.509419 6 7 8 9 10 6 H 0.000000 7 H 1.786514 0.000000 8 H 1.786514 1.786519 0.000000 9 C 3.408875 2.686382 2.686478 0.000000 10 H 3.680061 2.445768 3.028924 1.090164 0.000000 11 H 4.232255 3.680029 3.680039 1.090164 1.786505 12 H 3.680008 3.028573 2.445722 1.090163 1.786517 13 C 2.686389 2.686517 3.408883 2.464872 2.686393 14 H 3.680034 3.680073 4.232250 2.686361 3.028584 15 H 3.028606 2.445792 3.680047 2.686479 2.445757 16 H 2.445766 3.028944 3.680058 3.408879 3.680044 17 N 2.128926 2.128932 2.128918 1.509419 2.128935 11 12 13 14 15 11 H 0.000000 12 H 1.786526 0.000000 13 C 2.686465 3.408868 0.000000 14 H 2.445708 3.680001 1.090165 0.000000 15 H 3.028880 3.680040 1.090164 1.786511 0.000000 16 H 3.680032 4.232252 1.090164 1.786521 1.786519 17 N 2.128922 2.128913 1.509421 2.128919 2.128925 16 17 16 H 0.000000 17 N 2.128932 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry C4H12N(1+) Framework group C1[X(C4H12N)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.360421 -1.095187 -0.974165 2 1 0 -0.407250 -1.147368 -1.746444 3 1 0 1.326796 -0.864459 -1.422879 4 1 0 0.414589 -2.042024 -0.436555 5 6 0 -1.337204 -0.306561 0.629503 6 1 0 -1.269889 -1.259468 1.154763 7 1 0 -1.588127 0.489658 1.330593 8 1 0 -2.091655 -0.364946 -0.155261 9 6 0 -0.078517 1.318092 -0.731305 10 1 0 -0.339020 2.101679 -0.019556 11 1 0 0.891253 1.529999 -1.181972 12 1 0 -0.842852 1.247246 -1.505404 13 6 0 1.055299 0.083657 1.075965 14 1 0 2.016264 0.305317 0.611346 15 1 0 0.785836 0.876725 1.773741 16 1 0 1.104102 -0.872369 1.597589 17 7 0 -0.000006 0.000001 0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174893 4.6174508 4.6174461 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 213.0905853141 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 135 RedAO= T EigKep= 6.01D-03 NBF= 135 NBsUse= 135 1.00D-06 EigRej= -1.00D+00 NBFU= 135 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=43473520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -214.181275678 A.U. after 12 cycles NFock= 12 Conv=0.36D-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 -0.92556 -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 -0.06863 -0.06663 -0.06663 -0.06662 Alpha virt. eigenvalues -- -0.02631 -0.02631 -0.02631 -0.01163 -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 0.37132 0.44844 0.44844 0.44844 Alpha virt. eigenvalues -- 0.54824 0.54825 0.54826 0.62480 0.62480 Alpha virt. eigenvalues -- 0.62481 0.67852 0.67852 0.67852 0.67968 Alpha virt. eigenvalues -- 0.73002 0.73118 0.73119 0.73119 0.73825 Alpha virt. eigenvalues -- 0.73826 0.77916 0.77916 0.77916 1.03590 Alpha virt. eigenvalues -- 1.03590 1.27494 1.27496 1.27497 1.30285 Alpha virt. eigenvalues -- 1.30285 1.30285 1.58821 1.61880 1.61880 Alpha virt. eigenvalues -- 1.61880 1.63901 1.63902 1.69275 1.69277 Alpha virt. eigenvalues -- 1.69277 1.82226 1.82227 1.82227 1.83660 Alpha virt. eigenvalues -- 1.86858 1.86858 1.86859 1.90598 1.91320 Alpha virt. eigenvalues -- 1.91321 1.91321 1.92365 1.92365 2.10497 Alpha virt. eigenvalues -- 2.10498 2.10498 2.21820 2.21820 2.21821 Alpha virt. eigenvalues -- 2.40720 2.40721 2.44141 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 2.71267 2.75276 Alpha virt. eigenvalues -- 2.75277 2.75277 2.95983 3.03760 3.03761 Alpha virt. eigenvalues -- 3.03761 3.20524 3.20525 3.20525 3.23326 Alpha virt. eigenvalues -- 3.23327 3.23327 3.32453 3.32453 3.96325 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 C 1S 0.00000 0.91499 0.06496 -0.00815 0.38016 2 2S -0.00003 0.04622 0.00325 -0.00041 0.01846 3 2PX -0.00006 -0.00021 0.00011 -0.00008 -0.00007 4 2PY 0.00020 0.00060 0.00012 0.00007 0.00019 5 2PZ 0.00017 0.00054 0.00000 -0.00012 0.00017 6 3S -0.00017 -0.01556 -0.00100 0.00012 -0.00352 7 3PX 0.00002 0.00046 -0.00129 0.00078 -0.00007 8 3PY -0.00005 -0.00111 -0.00083 -0.00075 0.00040 9 3PZ -0.00004 -0.00103 0.00035 0.00114 0.00033 10 4XX 0.00003 -0.00806 -0.00051 0.00008 -0.00355 11 4YY 0.00015 -0.00814 -0.00067 -0.00002 -0.00353 12 4ZZ 0.00012 -0.00813 -0.00057 0.00016 -0.00354 13 4XY -0.00005 0.00004 -0.00003 0.00005 -0.00001 14 4XZ -0.00005 0.00004 -0.00010 0.00004 0.00000 15 4YZ 0.00014 -0.00010 -0.00001 0.00005 0.00002 16 2 H 1S -0.00002 0.00000 -0.00008 0.00015 -0.00015 17 2S -0.00004 0.00238 -0.00022 0.00071 0.00079 18 3PX 0.00000 -0.00016 0.00004 0.00002 -0.00002 19 3PY -0.00003 0.00005 0.00005 0.00005 -0.00002 20 3PZ -0.00004 -0.00007 -0.00006 -0.00001 -0.00004 21 3 H 1S -0.00002 -0.00001 0.00016 -0.00001 -0.00016 22 2S -0.00004 0.00231 0.00098 -0.00006 0.00074 23 3PX 0.00003 0.00015 0.00000 -0.00005 0.00004 24 3PY -0.00003 0.00010 0.00003 0.00005 -0.00001 25 3PZ -0.00004 -0.00002 0.00001 -0.00008 -0.00003 26 4 H 1S -0.00002 0.00000 -0.00009 -0.00014 -0.00015 27 2S -0.00004 0.00237 -0.00028 -0.00071 0.00079 28 3PX 0.00001 -0.00002 0.00009 -0.00005 0.00000 29 3PY -0.00005 -0.00010 0.00000 -0.00002 -0.00005 30 3PZ -0.00002 0.00015 0.00001 -0.00003 0.00000 31 5 C 1S 0.00000 -0.26571 0.81546 -0.03881 0.49893 32 2S -0.00003 -0.01355 0.04125 -0.00196 0.02447 33 2PX 0.00024 -0.00022 0.00066 -0.00010 0.00033 34 2PY 0.00005 0.00007 0.00020 0.00007 0.00006 35 2PZ -0.00011 0.00018 -0.00028 -0.00010 -0.00017 36 3S -0.00017 0.00503 -0.01408 0.00066 -0.00559 37 3PX -0.00006 0.00051 -0.00133 0.00078 0.00028 38 3PY -0.00001 -0.00108 -0.00084 -0.00075 0.00024 39 3PZ 0.00003 -0.00105 0.00036 0.00114 0.00000 40 4XX 0.00022 0.00234 -0.00730 0.00044 -0.00458 41 4YY 0.00002 0.00229 -0.00718 0.00029 -0.00459 42 4ZZ 0.00006 0.00235 -0.00718 0.00031 -0.00460 43 4XY 0.00005 -0.00006 -0.00007 -0.00002 0.00001 44 4XZ -0.00011 -0.00010 0.00005 0.00007 0.00001 45 4YZ -0.00003 0.00006 0.00005 0.00006 -0.00001 46 6 H 1S -0.00002 -0.00010 -0.00003 -0.00014 -0.00014 47 2S -0.00004 -0.00110 0.00192 -0.00080 0.00114 48 3PX -0.00004 -0.00002 0.00009 -0.00004 -0.00001 49 3PY -0.00002 0.00008 -0.00012 -0.00002 -0.00006 50 3PZ 0.00003 0.00006 0.00008 -0.00004 0.00002 51 7 H 1S -0.00002 0.00012 0.00007 0.00000 -0.00017 52 2S -0.00004 0.00003 0.00243 -0.00012 0.00097 53 3PX -0.00005 0.00000 0.00004 -0.00005 -0.00003 54 3PY 0.00000 -0.00005 0.00015 0.00005 0.00004 55 3PZ 0.00003 -0.00004 0.00007 -0.00008 0.00005 56 8 H 1S -0.00002 -0.00010 -0.00001 0.00014 -0.00014 57 2S -0.00004 -0.00109 0.00199 0.00062 0.00114 58 3PX -0.00005 -0.00001 -0.00006 0.00001 -0.00005 59 3PY -0.00001 0.00007 0.00004 0.00005 -0.00002 60 3PZ 0.00001 0.00007 -0.00015 0.00000 -0.00004 61 9 C 1S 0.00000 -0.20071 -0.42939 -0.68431 0.54136 62 2S -0.00003 -0.01026 -0.02178 -0.03464 0.02662 63 2PX 0.00001 -0.00005 0.00011 -0.00010 0.00002 64 2PY -0.00024 0.00024 0.00036 0.00052 -0.00037 65 2PZ 0.00013 0.00003 -0.00019 -0.00036 0.00018 66 3S -0.00017 0.00390 0.00763 0.01191 -0.00633 67 3PX 0.00000 0.00045 -0.00129 0.00079 0.00002 68 3PY 0.00006 -0.00114 -0.00088 -0.00079 -0.00009 69 3PZ -0.00003 -0.00099 0.00036 0.00117 0.00027 70 4XX 0.00001 0.00170 0.00377 0.00601 -0.00496 71 4YY 0.00021 0.00187 0.00384 0.00607 -0.00498 72 4ZZ 0.00007 0.00169 0.00376 0.00607 -0.00496 73 4XY -0.00001 -0.00005 0.00007 -0.00004 0.00000 74 4XZ 0.00001 0.00000 -0.00008 0.00006 0.00000 75 4YZ -0.00013 0.00005 -0.00006 -0.00010 -0.00001 76 10 H 1S -0.00002 0.00013 -0.00004 -0.00006 -0.00017 77 2S -0.00004 0.00022 -0.00124 -0.00202 0.00110 78 3PX -0.00001 0.00001 0.00010 -0.00002 -0.00002 79 3PY 0.00005 -0.00003 -0.00001 -0.00004 0.00006 80 3PZ -0.00001 -0.00003 -0.00007 -0.00014 0.00004 81 11 H 1S -0.00002 -0.00011 0.00011 -0.00007 -0.00014 82 2S -0.00004 -0.00097 -0.00047 -0.00205 0.00122 83 3PX 0.00001 -0.00002 -0.00007 -0.00015 0.00006 84 3PY 0.00004 0.00007 0.00002 0.00002 0.00001 85 3PZ -0.00003 0.00007 0.00005 -0.00002 -0.00004 86 12 H 1S -0.00002 -0.00009 -0.00012 0.00009 -0.00013 87 2S -0.00004 -0.00090 -0.00167 -0.00128 0.00127 88 3PX -0.00001 -0.00003 0.00010 0.00010 -0.00004 89 3PY 0.00004 0.00007 0.00005 0.00006 0.00000 90 3PZ -0.00003 0.00007 0.00000 0.00008 -0.00006 91 13 C 1S 0.00000 -0.19512 -0.36415 0.71856 0.54683 92 2S -0.00003 -0.00998 -0.01847 0.03639 0.02690 93 2PX -0.00019 0.00006 0.00031 -0.00045 -0.00028 94 2PY -0.00001 0.00012 0.00010 0.00004 -0.00004 95 2PZ -0.00019 0.00020 0.00016 -0.00049 -0.00030 96 3S -0.00017 0.00380 0.00649 -0.01255 -0.00643 97 3PX 0.00005 0.00041 -0.00132 0.00082 -0.00021 98 3PY 0.00000 -0.00110 -0.00084 -0.00074 0.00016 99 3PZ 0.00005 -0.00106 0.00031 0.00118 -0.00009 100 4XX 0.00014 0.00163 0.00332 -0.00635 -0.00501 101 4YY 0.00001 0.00170 0.00315 -0.00631 -0.00501 102 4ZZ 0.00014 0.00178 0.00316 -0.00639 -0.00502 103 4XY 0.00001 0.00003 0.00005 0.00003 -0.00001 104 4XZ 0.00015 0.00003 0.00003 -0.00011 0.00000 105 4YZ 0.00001 0.00010 0.00005 0.00005 -0.00001 106 14 H 1S -0.00002 -0.00011 0.00012 0.00006 -0.00014 107 2S -0.00004 -0.00096 -0.00028 0.00208 0.00123 108 3PX 0.00005 -0.00003 -0.00006 0.00007 0.00007 109 3PY 0.00001 0.00007 0.00002 0.00008 0.00000 110 3PZ 0.00003 0.00006 0.00005 -0.00012 -0.00003 111 15 H 1S -0.00002 0.00013 -0.00003 0.00006 -0.00017 112 2S -0.00004 0.00024 -0.00104 0.00211 0.00111 113 3PX 0.00003 0.00001 0.00010 -0.00007 -0.00001 114 3PY 0.00001 -0.00004 0.00001 0.00014 0.00005 115 3PZ 0.00004 -0.00003 -0.00007 0.00001 0.00006 116 16 H 1S -0.00002 -0.00010 -0.00013 -0.00007 -0.00014 117 2S -0.00004 -0.00089 -0.00155 0.00143 0.00128 118 3PX 0.00003 -0.00003 0.00008 -0.00004 0.00001 119 3PY -0.00001 0.00007 0.00006 -0.00014 -0.00007 120 3PZ 0.00004 0.00006 -0.00003 0.00003 0.00003 121 17 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0.00006 0.00019 0.00000 0.00000 0.00000 116 117 118 119 120 116 16 H 1S 0.21394 117 2S 0.09195 0.10132 118 3PX 0.00000 0.00000 0.00011 119 3PY 0.00000 0.00000 0.00000 0.00040 120 3PZ 0.00000 0.00000 0.00000 0.00000 0.00022 121 17 N 1S 0.00000 0.00006 0.00000 0.00000 0.00000 122 2S -0.00006 -0.00102 0.00000 0.00000 0.00000 123 2PX -0.00007 -0.00106 0.00000 0.00000 0.00001 124 2PY -0.00006 -0.00109 0.00000 0.00000 0.00000 125 2PZ -0.00016 -0.00261 0.00001 0.00000 0.00001 126 3S -0.00204 -0.00465 0.00003 -0.00003 0.00001 127 3PX -0.00144 -0.00336 0.00002 -0.00002 0.00006 128 3PY -0.00028 -0.00216 0.00000 0.00000 0.00000 129 3PZ -0.00246 -0.00708 0.00008 -0.00003 0.00007 130 4XX -0.00001 -0.00021 0.00000 0.00000 0.00000 131 4YY 0.00000 0.00018 0.00000 0.00000 0.00000 132 4ZZ 0.00003 0.00013 0.00000 0.00000 0.00000 133 4XY 0.00003 0.00007 0.00000 0.00000 0.00000 134 4XZ 0.00003 0.00002 0.00000 0.00000 0.00000 135 4YZ 0.00005 0.00018 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 0.53112 125 2PZ 0.00000 0.00000 0.00000 0.00000 0.53114 126 3S -0.03896 0.38779 0.00000 0.00000 0.00000 127 3PX 0.00000 0.00000 0.15964 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 0.15963 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 0.18057 128 3PY 0.00000 0.00000 0.18056 129 3PZ 0.00000 0.00000 0.00000 0.18055 130 4XX -0.00592 0.00000 0.00000 0.00000 0.00149 131 4YY -0.00592 0.00000 0.00000 0.00000 -0.00016 132 4ZZ -0.00592 0.00000 0.00000 0.00000 -0.00007 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 0.00149 132 4ZZ -0.00007 0.00123 133 4XY 0.00000 0.00000 0.00098 134 4XZ 0.00000 0.00000 0.00000 0.00133 135 4YZ 0.00000 0.00000 0.00000 0.00000 0.00133 Gross orbital populations: 1 1 1 C 1S 1.99207 2 2S 0.69480 3 2PX 0.75423 4 2PY 0.65694 5 2PZ 0.67971 6 3S 0.60784 7 3PX 0.33706 8 3PY 0.22344 9 3PZ 0.25008 10 4XX -0.00871 11 4YY -0.00680 12 4ZZ -0.01089 13 4XY 0.00329 14 4XZ 0.00989 15 4YZ 0.01281 16 2 H 1S 0.52576 17 2S 0.28072 18 3PX 0.00477 19 3PY 0.00185 20 3PZ 0.00524 21 3 H 1S 0.52577 22 2S 0.28072 23 3PX 0.00684 24 3PY 0.00185 25 3PZ 0.00317 26 4 H 1S 0.52576 27 2S 0.28072 28 3PX 0.00227 29 3PY 0.00675 30 3PZ 0.00285 31 5 C 1S 1.99207 32 2S 0.69481 33 2PX 0.60338 34 2PY 0.75751 35 2PZ 0.73000 36 3S 0.60779 37 3PX 0.16091 38 3PY 0.34084 39 3PZ 0.30874 40 4XX -0.00483 41 4YY -0.00871 42 4ZZ -0.01187 43 4XY 0.00382 44 4XZ 0.01205 45 4YZ 0.00914 46 6 H 1S 0.52577 47 2S 0.28074 48 3PX 0.00151 49 3PY 0.00669 50 3PZ 0.00366 51 7 H 1S 0.52577 52 2S 0.28073 53 3PX 0.00210 54 3PY 0.00501 55 3PZ 0.00475 56 8 H 1S 0.52577 57 2S 0.28074 58 3PX 0.00497 59 3PY 0.00228 60 3PZ 0.00462 61 9 C 1S 1.99207 62 2S 0.69482 63 2PX 0.76549 64 2PY 0.60800 65 2PZ 0.71740 66 3S 0.60777 67 3PX 0.35015 68 3PY 0.16629 69 3PZ 0.29401 70 4XX -0.00878 71 4YY -0.00500 72 4ZZ -0.01168 73 4XY 0.00339 74 4XZ 0.00916 75 4YZ 0.01251 76 10 H 1S 0.52577 77 2S 0.28073 78 3PX 0.00262 79 3PY 0.00521 80 3PZ 0.00403 81 11 H 1S 0.52577 82 2S 0.28075 83 3PX 0.00660 84 3PY 0.00200 85 3PZ 0.00326 86 12 H 1S 0.52578 87 2S 0.28075 88 3PX 0.00505 89 3PY 0.00153 90 3PZ 0.00528 91 13 C 1S 1.99207 92 2S 0.69482 93 2PX 0.66474 94 2PY 0.76542 95 2PZ 0.66073 96 3S 0.60776 97 3PX 0.23254 98 3PY 0.35006 99 3PZ 0.22785 100 4XX -0.00705 101 4YY -0.00876 102 4ZZ -0.01036 103 4XY 0.00281 104 4XZ 0.01326 105 4YZ 0.00970 106 14 H 1S 0.52577 107 2S 0.28074 108 3PX 0.00689 109 3PY 0.00253 110 3PZ 0.00244 111 15 H 1S 0.52578 112 2S 0.28075 113 3PX 0.00195 114 3PY 0.00526 115 3PZ 0.00465 116 16 H 1S 0.52578 117 2S 0.28074 118 3PX 0.00188 119 3PY 0.00647 120 3PZ 0.00350 121 17 N 1S 1.99176 122 2S 0.77962 123 2PX 0.82471 124 2PY 0.82471 125 2PZ 0.82472 126 3S 0.88667 127 3PX 0.41426 128 3PY 0.41425 129 3PZ 0.41423 130 4XX -0.00299 131 4YY -0.00298 132 4ZZ -0.00471 133 4XY 0.00862 134 4XZ 0.01208 135 4YZ 0.01205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.928779 0.390121 0.390112 0.390115 -0.045927 -0.002990 2 H 0.390121 0.499853 -0.023030 -0.023032 -0.002991 -0.000389 3 H 0.390112 -0.023030 0.499880 -0.023037 0.003863 0.000010 4 H 0.390115 -0.023032 -0.023037 0.499876 -0.002990 0.003156 5 C -0.045927 -0.002991 0.003863 -0.002990 4.928718 0.390119 6 H -0.002990 -0.000389 0.000010 0.003156 0.390119 0.499897 7 H 0.003862 0.000011 -0.000192 0.000010 0.390128 -0.023038 8 H -0.002988 0.003156 0.000011 -0.000389 0.390120 -0.023033 9 C -0.045929 -0.002991 -0.002991 0.003863 -0.045917 0.003862 10 H 0.003862 0.000010 0.000010 -0.000192 -0.002990 0.000010 11 H -0.002990 -0.000389 0.003157 0.000011 0.003862 -0.000192 12 H -0.002989 0.003156 -0.000389 0.000010 -0.002989 0.000010 13 C -0.045912 0.003862 -0.002991 -0.002990 -0.045915 -0.002989 14 H -0.002990 0.000010 0.003155 -0.000389 0.003862 0.000011 15 H 0.003862 -0.000192 0.000010 0.000010 -0.002988 -0.000389 16 H -0.002991 0.000011 -0.000389 0.003155 -0.002990 0.003155 17 N 0.240749 -0.028832 -0.028838 -0.028844 0.240678 -0.028837 7 8 9 10 11 12 1 C 0.003862 -0.002988 -0.045929 0.003862 -0.002990 -0.002989 2 H 0.000011 0.003156 -0.002991 0.000010 -0.000389 0.003156 3 H -0.000192 0.000011 -0.002991 0.000010 0.003157 -0.000389 4 H 0.000010 -0.000389 0.003863 -0.000192 0.000011 0.000010 5 C 0.390128 0.390120 -0.045917 -0.002990 0.003862 -0.002989 6 H -0.023038 -0.023033 0.003862 0.000010 -0.000192 0.000010 7 H 0.499886 -0.023038 -0.002987 0.003154 0.000011 -0.000389 8 H -0.023038 0.499894 -0.002993 -0.000389 0.000010 0.003155 9 C -0.002987 -0.002993 4.928676 0.390127 0.390123 0.390122 10 H 0.003154 -0.000389 0.390127 0.499893 -0.023037 -0.023039 11 H 0.000011 0.000010 0.390123 -0.023037 0.499909 -0.023037 12 H -0.000389 0.003155 0.390122 -0.023039 -0.023037 0.499916 13 C -0.002989 0.003862 -0.045922 -0.002989 -0.002992 0.003862 14 H 0.000010 -0.000192 -0.002990 -0.000389 0.003156 0.000010 15 H 0.003155 0.000010 -0.002988 0.003155 -0.000389 0.000010 16 H -0.000389 0.000010 0.003862 0.000011 0.000010 -0.000192 17 N -0.028848 -0.028838 0.240675 -0.028841 -0.028835 -0.028843 13 14 15 16 17 1 C -0.045912 -0.002990 0.003862 -0.002991 0.240749 2 H 0.003862 0.000010 -0.000192 0.000011 -0.028832 3 H -0.002991 0.003155 0.000010 -0.000389 -0.028838 4 H -0.002990 -0.000389 0.000010 0.003155 -0.028844 5 C -0.045915 0.003862 -0.002988 -0.002990 0.240678 6 H -0.002989 0.000011 -0.000389 0.003155 -0.028837 7 H -0.002989 0.000010 0.003155 -0.000389 -0.028848 8 H 0.003862 -0.000192 0.000010 0.000010 -0.028838 9 C -0.045922 -0.002990 -0.002988 0.003862 0.240675 10 H -0.002989 -0.000389 0.003155 0.000011 -0.028841 11 H -0.002992 0.003156 -0.000389 0.000010 -0.028835 12 H 0.003862 0.000010 0.000010 -0.000192 -0.028843 13 C 4.928657 0.390123 0.390123 0.390122 0.240663 14 H 0.390123 0.499902 -0.023044 -0.023029 -0.028839 15 H 0.390123 -0.023044 0.499931 -0.023041 -0.028852 16 H 0.390122 -0.023029 -0.023041 0.499894 -0.028831 17 N 0.240663 -0.028839 -0.028852 -0.028831 6.780298 Mulliken charges: 1 1 C -0.195755 2 H 0.181657 3 H 0.181650 4 H 0.181656 5 C -0.195653 6 H 0.181625 7 H 0.181642 8 H 0.181631 9 C -0.195602 10 H 0.181634 11 H 0.181612 12 H 0.181615 13 C -0.195585 14 H 0.181621 15 H 0.181615 16 H 0.181622 17 N -0.396985 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.349207 5 C 0.349246 9 C 0.349259 13 C 0.349273 17 N -0.396985 Electronic spatial extent (au): = 447.1191 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8377 YY= -25.8376 ZZ= -25.8378 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= -0.4357 YYY= 0.3529 ZZZ= 0.0663 XYY= 0.0664 XXY= -0.2197 XXZ= 0.8166 XZZ= 0.3694 YZZ= -0.1345 YYZ= -0.8836 XYZ= 0.3024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -172.1842 YYYY= -172.1321 ZZZZ= -179.5266 XXXY= 3.2339 XXXZ= -1.1862 YYYX= -2.5485 YYYZ= -1.7110 ZZZX= 2.8142 ZZZY= 2.1775 XXYY= -62.1334 XXZZ= -54.7398 YYZZ= -54.7882 XXYZ= -0.4653 YYXZ= -1.6281 ZZXY= -0.6855 N-N= 2.130905853141D+02 E-N=-9.116418155230D+02 KE= 2.120121093006D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.648799 21.960531 2 O -10.414346 15.884814 3 O -10.414342 15.884870 4 O -10.414341 15.884878 5 O -10.414324 15.881019 6 O -1.196457 1.779465 7 O -0.925563 1.425106 8 O -0.925557 1.425114 9 O -0.925555 1.425116 10 O -0.807461 1.477470 11 O -0.698965 1.209828 12 O -0.698962 1.209842 13 O -0.698960 1.209865 14 O -0.622470 1.005197 15 O -0.622468 1.005204 16 O -0.580345 1.123505 17 O -0.580345 1.123505 18 O -0.580343 1.123505 19 O -0.579344 1.322417 20 O -0.579342 1.322420 21 O -0.579341 1.322383 22 V -0.133016 1.097713 23 V -0.068625 1.894020 24 V -0.066628 1.237112 25 V -0.066627 1.237168 26 V -0.066620 1.237303 27 V -0.026307 1.422624 28 V -0.026306 1.422558 29 V -0.026305 1.422607 30 V -0.011626 0.925558 31 V -0.011619 0.925580 32 V -0.004257 1.250883 33 V -0.004254 1.250907 34 V -0.004251 1.250948 35 V 0.038869 1.082425 36 V 0.038870 1.082424 37 V 0.038871 1.082425 38 V 0.291642 1.860691 39 V 0.291647 1.860710 40 V 0.291649 1.860703 41 V 0.296791 1.612241 42 V 0.296801 1.612213 43 V 0.371317 2.562072 44 V 0.448437 1.799446 45 V 0.448439 1.799415 46 V 0.448443 1.799425 47 V 0.548243 2.690269 48 V 0.548248 2.690262 49 V 0.548259 2.690221 50 V 0.624800 2.184643 51 V 0.624801 2.184602 52 V 0.624807 2.184712 53 V 0.678515 2.038908 54 V 0.678517 2.038947 55 V 0.678524 2.038864 56 V 0.679678 2.465467 57 V 0.730019 2.008289 58 V 0.731177 2.542677 59 V 0.731189 2.542689 60 V 0.731193 2.542685 61 V 0.738254 2.409644 62 V 0.738258 2.409642 63 V 0.779158 2.515047 64 V 0.779160 2.515047 65 V 0.779162 2.515047 66 V 1.035898 2.366861 67 V 1.035899 2.366860 68 V 1.274935 2.475885 69 V 1.274956 2.475880 70 V 1.274968 2.475881 71 V 1.302850 2.559939 72 V 1.302850 2.559940 73 V 1.302852 2.559935 74 V 1.588208 3.270619 75 V 1.618796 3.118296 76 V 1.618801 3.118284 77 V 1.618802 3.118278 78 V 1.639014 2.948483 79 V 1.639017 2.948488 80 V 1.692755 3.372628 81 V 1.692766 3.372642 82 V 1.692770 3.372665 83 V 1.822260 2.892486 84 V 1.822265 2.892483 85 V 1.822270 2.892476 86 V 1.836601 2.834262 87 V 1.868577 3.234781 88 V 1.868580 3.234784 89 V 1.868588 3.234798 90 V 1.905981 3.698748 91 V 1.913205 3.202554 92 V 1.913208 3.202549 93 V 1.913213 3.202543 94 V 1.923647 3.138788 95 V 1.923647 3.138792 96 V 2.104974 3.465573 97 V 2.104977 3.465575 98 V 2.104984 3.465576 99 V 2.218199 3.347325 100 V 2.218202 3.347328 101 V 2.218209 3.347333 102 V 2.407205 3.679667 103 V 2.407210 3.679671 104 V 2.441407 3.627952 105 V 2.441411 3.627952 106 V 2.441420 3.627915 107 V 2.472401 3.568719 108 V 2.478423 3.769117 109 V 2.478428 3.769193 110 V 2.478429 3.769138 111 V 2.664084 3.788454 112 V 2.664090 3.788459 113 V 2.664095 3.788464 114 V 2.712665 4.020613 115 V 2.712669 4.020617 116 V 2.752765 4.201813 117 V 2.752768 4.201824 118 V 2.752773 4.201830 119 V 2.959834 4.909515 120 V 3.037603 4.951374 121 V 3.037607 4.951376 122 V 3.037609 4.951379 123 V 3.205243 5.056639 124 V 3.205246 5.056636 125 V 3.205247 5.056638 126 V 3.233265 5.099075 127 V 3.233267 5.099078 128 V 3.233273 5.099075 129 V 3.324530 5.147169 130 V 3.324531 5.147170 131 V 3.963249 10.541277 132 V 4.311299 10.095379 133 V 4.331744 10.115403 134 V 4.331750 10.115393 135 V 4.331756 10.115389 Total kinetic energy from orbitals= 2.120121093006D+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+ MO Storage needed: 55694 in NPA, 73609 in NBO ( 268433841 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99947 -10.29166 2 C 1 S Val( 2S) 1.11517 -0.47638 3 C 1 S Ryd( 3S) 0.00132 1.10844 4 C 1 S Ryd( 4S) 0.00001 4.13158 5 C 1 px Val( 2p) 1.25875 -0.29928 6 C 1 px Ryd( 3p) 0.00308 0.51753 7 C 1 py Val( 2p) 1.01981 -0.28074 8 C 1 py Ryd( 3p) 0.00317 0.45788 9 C 1 pz Val( 2p) 1.07577 -0.28509 10 C 1 pz Ryd( 3p) 0.00315 0.47184 11 C 1 dxy Ryd( 3d) 0.00034 1.91069 12 C 1 dxz Ryd( 3d) 0.00092 2.27942 13 C 1 dyz Ryd( 3d) 0.00128 2.16077 14 C 1 dx2y2 Ryd( 3d) 0.00096 2.24639 15 C 1 dz2 Ryd( 3d) 0.00027 1.90645 16 H 2 S Val( 1S) 0.72992 -0.09192 17 H 2 S Ryd( 2S) 0.00050 0.47455 18 H 2 px Ryd( 2p) 0.00019 2.48331 19 H 2 py Ryd( 2p) 0.00006 2.13179 20 H 2 pz Ryd( 2p) 0.00025 2.48746 21 H 3 S Val( 1S) 0.72993 -0.09192 22 H 3 S Ryd( 2S) 0.00050 0.47456 23 H 3 px Ryd( 2p) 0.00032 2.69086 24 H 3 py Ryd( 2p) 0.00005 2.15104 25 H 3 pz Ryd( 2p) 0.00013 2.26066 26 H 4 S Val( 1S) 0.72993 -0.09192 27 H 4 S Ryd( 2S) 0.00050 0.47456 28 H 4 px Ryd( 2p) 0.00006 2.16796 29 H 4 py Ryd( 2p) 0.00035 2.65230 30 H 4 pz Ryd( 2p) 0.00009 2.28230 31 C 5 S Cor( 1S) 1.99947 -10.29165 32 C 5 S Val( 2S) 1.11517 -0.47637 33 C 5 S Ryd( 3S) 0.00132 1.10843 34 C 5 S Ryd( 4S) 0.00001 4.13162 35 C 5 px Val( 2p) 0.88829 -0.27053 36 C 5 px Ryd( 3p) 0.00322 0.42503 37 C 5 py Val( 2p) 1.26677 -0.29989 38 C 5 py Ryd( 3p) 0.00308 0.51955 39 C 5 pz Val( 2p) 1.19924 -0.29465 40 C 5 pz Ryd( 3p) 0.00310 0.50268 41 C 5 dxy Ryd( 3d) 0.00034 1.90212 42 C 5 dxz Ryd( 3d) 0.00112 2.20586 43 C 5 dyz Ryd( 3d) 0.00090 2.29355 44 C 5 dx2y2 Ryd( 3d) 0.00111 2.19563 45 C 5 dz2 Ryd( 3d) 0.00030 1.90656 46 H 6 S Val( 1S) 0.72993 -0.09192 47 H 6 S Ryd( 2S) 0.00050 0.47455 48 H 6 px Ryd( 2p) 0.00005 2.10827 49 H 6 py Ryd( 2p) 0.00031 2.67628 50 H 6 pz Ryd( 2p) 0.00015 2.31802 51 H 7 S Val( 1S) 0.72993 -0.09191 52 H 7 S Ryd( 2S) 0.00050 0.47456 53 H 7 px Ryd( 2p) 0.00009 2.15237 54 H 7 py Ryd( 2p) 0.00020 2.51011 55 H 7 pz Ryd( 2p) 0.00021 2.44010 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) 0.00026 2.45047 59 H 8 py Ryd( 2p) 0.00006 2.16942 60 H 8 pz Ryd( 2p) 0.00018 2.48267 61 C 9 S Cor( 1S) 1.99947 -10.29165 62 C 9 S Val( 2S) 1.11517 -0.47637 63 C 9 S Ryd( 3S) 0.00132 1.10845 64 C 9 S Ryd( 4S) 0.00001 4.13163 65 C 9 px Val( 2p) 1.28638 -0.30141 66 C 9 px Ryd( 3p) 0.00307 0.52445 67 C 9 py Val( 2p) 0.89963 -0.27141 68 C 9 py Ryd( 3p) 0.00321 0.42788 69 C 9 pz Val( 2p) 1.16827 -0.29224 70 C 9 pz Ryd( 3p) 0.00311 0.49496 71 C 9 dxy Ryd( 3d) 0.00028 1.91972 72 C 9 dxz Ryd( 3d) 0.00089 2.29865 73 C 9 dyz Ryd( 3d) 0.00120 2.18017 74 C 9 dx2y2 Ryd( 3d) 0.00112 2.19436 75 C 9 dz2 Ryd( 3d) 0.00028 1.91083 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) 0.00008 2.20812 79 H 10 py Ryd( 2p) 0.00027 2.47764 80 H 10 pz Ryd( 2p) 0.00015 2.41683 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) 0.00029 2.68696 84 H 11 py Ryd( 2p) 0.00008 2.14259 85 H 11 pz Ryd( 2p) 0.00013 2.27302 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) 0.00021 2.49416 89 H 12 py Ryd( 2p) 0.00005 2.11022 90 H 12 pz Ryd( 2p) 0.00024 2.49820 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 1.10844 94 C 13 S Ryd( 4S) 0.00001 4.13164 95 C 13 px Val( 2p) 1.03896 -0.28221 96 C 13 px Ryd( 3p) 0.00316 0.46266 97 C 13 py Val( 2p) 1.28619 -0.30139 98 C 13 py Ryd( 3p) 0.00307 0.52441 99 C 13 pz Val( 2p) 1.02913 -0.28145 100 C 13 pz Ryd( 3p) 0.00316 0.46022 101 C 13 dxy Ryd( 3d) 0.00029 1.92838 102 C 13 dxz Ryd( 3d) 0.00134 2.14633 103 C 13 dyz Ryd( 3d) 0.00087 2.28746 104 C 13 dx2y2 Ryd( 3d) 0.00097 2.24711 105 C 13 dz2 Ryd( 3d) 0.00030 1.89445 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) 0.00035 2.66951 109 H 14 py Ryd( 2p) 0.00007 2.19770 110 H 14 pz Ryd( 2p) 0.00008 2.23536 111 H 15 S Val( 1S) 0.72995 -0.09192 112 H 15 S Ryd( 2S) 0.00050 0.47456 113 H 15 px Ryd( 2p) 0.00005 2.16383 114 H 15 py Ryd( 2p) 0.00022 2.51901 115 H 15 pz Ryd( 2p) 0.00023 2.41975 116 H 16 S Val( 1S) 0.72993 -0.09192 117 H 16 S Ryd( 2S) 0.00050 0.47456 118 H 16 px Ryd( 2p) 0.00006 2.13443 119 H 16 py Ryd( 2p) 0.00028 2.67222 120 H 16 pz Ryd( 2p) 0.00016 2.29593 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 3.84417 125 N 17 px Val( 2p) 1.34530 -0.49709 126 N 17 px Ryd( 3p) 0.00024 0.77525 127 N 17 py Val( 2p) 1.34529 -0.49708 128 N 17 py Ryd( 3p) 0.00024 0.77526 129 N 17 pz Val( 2p) 1.34530 -0.49708 130 N 17 pz Ryd( 3p) 0.00024 0.77527 131 N 17 dxy Ryd( 3d) 0.00075 1.77639 132 N 17 dxz Ryd( 3d) 0.00103 2.10743 133 N 17 dyz Ryd( 3d) 0.00103 2.10527 134 N 17 dx2y2 Ryd( 3d) 0.00102 2.09526 135 N 17 dz2 Ryd( 3d) 0.00074 1.76529 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48346 1.99947 4.46950 0.01450 6.48346 H 2 0.26908 0.00000 0.72992 0.00100 0.73092 H 3 0.26907 0.00000 0.72993 0.00100 0.73093 H 4 0.26907 0.00000 0.72993 0.00100 0.73093 C 5 -0.48342 1.99947 4.46946 0.01450 6.48342 H 6 0.26906 0.00000 0.72993 0.00100 0.73094 H 7 0.26906 0.00000 0.72993 0.00100 0.73094 H 8 0.26906 0.00000 0.72993 0.00100 0.73094 C 9 -0.48340 1.99947 4.46944 0.01450 6.48340 H 10 0.26906 0.00000 0.72993 0.00100 0.73094 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 0.26905 0.00000 0.72995 0.00100 0.73095 H 16 0.26906 0.00000 0.72993 0.00100 0.73094 N 17 -0.29507 1.99950 5.28966 0.00591 7.29507 ======================================================================= * Total * 1.00000 9.99736 31.92671 0.07593 42.00000 Natural Population -------------------------------------------------------- Core 9.99736 ( 99.9736% of 10) Valence 31.92671 ( 99.7710% of 32) Natural Minimal Basis 41.92407 ( 99.8192% of 42) Natural Rydberg Basis 0.07593 ( 0.1808% of 42) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 6 1S( 0.73) H 7 1S( 0.73) H 8 1S( 0.73) C 9 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 10 1S( 0.73) H 11 1S( 0.73) H 12 1S( 0.73) C 13 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 14 1S( 0.73) H 15 1S( 0.73) H 16 1S( 0.73) N 17 [core]2S( 1.25)2p( 4.04) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 41.82961 0.17039 5 16 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 9.99735 ( 99.973% of 10) Valence Lewis 31.83226 ( 99.476% of 32) ================== ============================ Total Lewis 41.82961 ( 99.594% of 42) ----------------------------------------------------- Valence non-Lewis 0.12716 ( 0.303% of 42) Rydberg non-Lewis 0.04323 ( 0.103% of 42) ================== ============================ Total non-Lewis 0.17039 ( 0.406% of 42) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99118) BD ( 1) C 1 - H 2 ( 63.47%) 0.7967* C 1 s( 26.42%)p 2.78( 73.53%)d 0.00( 0.05%) 0.0000 0.5140 0.0032 -0.0004 -0.6116 0.0172 -0.0286 -0.0189 -0.5998 -0.0066 -0.0009 0.0195 -0.0014 0.0114 0.0032 ( 36.53%) 0.6044* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0141 0.0040 0.0178 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 0.7605 -0.0071 0.1952 -0.0229 -0.3438 -0.0112 0.0107 -0.0120 -0.0046 0.0138 -0.0073 ( 36.53%) 0.6044* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0199 -0.0015 0.0115 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 0.0387 0.0057 -0.7365 -0.0064 0.4366 -0.0250 -0.0006 0.0007 -0.0191 -0.0126 0.0002 ( 36.53%) 0.6044* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0020 0.0216 -0.0079 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 0.2121 0.0090 -0.6446 -0.0274 -0.5733 -0.0243 0.0122 0.0108 -0.0329 0.0165 -0.0051 ( 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 -0.2068 0.0000 0.6282 -0.0001 0.5588 -0.0001 0.0053 0.0048 -0.0144 0.0072 -0.0022 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 -0.0687 0.0249 0.7504 -0.0079 -0.4083 -0.0039 0.0060 -0.0033 0.0153 0.0149 0.0044 ( 36.53%) 0.6044* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0023 -0.0195 0.0120 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 -0.1831 -0.0204 0.6335 -0.0166 0.5475 0.0015 -0.0042 -0.0028 0.0188 -0.0119 0.0016 ( 36.53%) 0.6044* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0086 -0.0148 -0.0155 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 -0.5815 -0.0134 -0.0427 -0.0047 -0.6282 0.0223 0.0006 0.0193 0.0011 0.0069 0.0101 ( 36.53%) 0.6044* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0184 0.0020 0.0137 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 -0.7870 -0.0334 -0.1804 -0.0077 0.3705 0.0157 -0.0127 0.0260 0.0060 -0.0261 0.0097 ( 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 0.7670 -0.0001 0.1759 0.0000 -0.3611 0.0001 -0.0056 0.0114 0.0026 -0.0115 0.0043 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 -0.2052 0.0022 0.6048 0.0126 0.5716 -0.0231 -0.0060 -0.0069 0.0187 -0.0065 0.0069 ( 36.53%) 0.6044* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0053 -0.0190 -0.0120 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 0.7682 -0.0150 0.1525 0.0206 -0.3482 -0.0068 0.0036 -0.0134 -0.0010 0.0169 -0.0066 ( 36.53%) 0.6044* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0188 -0.0078 0.0108 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 0.6039 -0.0093 0.0713 -0.0246 0.6041 0.0023 -0.0048 -0.0190 -0.0049 -0.0099 -0.0043 ( 36.53%) 0.6044* H 12 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0152 0.0022 -0.0172 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 0.0462 0.0020 -0.7757 -0.0329 0.4304 0.0183 -0.0032 0.0018 -0.0297 -0.0267 -0.0060 ( 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 -0.0450 0.0000 0.7561 -0.0001 -0.4195 0.0001 -0.0014 0.0008 -0.0131 -0.0117 -0.0026 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 0.7482 0.0055 0.1744 -0.0016 -0.3800 0.0258 0.0066 -0.0175 -0.0042 0.0124 -0.0021 ( 36.53%) 0.6044* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0217 -0.0046 0.0062 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 -0.2254 0.0227 0.6265 -0.0096 0.5397 0.0095 -0.0099 -0.0081 0.0168 -0.0089 -0.0002 ( 36.53%) 0.6044* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0024 -0.0158 -0.0166 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 -0.0264 -0.0182 0.7574 -0.0149 -0.4003 -0.0120 -0.0013 0.0011 0.0147 0.0165 0.0058 ( 36.53%) 0.6044* H 16 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0038 -0.0185 0.0132 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 -0.6211 -0.0264 -0.0492 -0.0021 -0.6332 -0.0269 0.0027 0.0350 0.0028 0.0171 0.0106 ( 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 0.6053 -0.0001 0.0480 0.0000 0.6172 -0.0001 0.0012 0.0154 0.0012 0.0075 0.0047 17. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0002 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0003 0.0000 -0.0001 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 0.0002 0.0000 0.0000 0.0000 0.0002 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( 90.11%)d 0.11( 9.89%) 0.0000 0.0000 0.0002 0.0000 0.0209 0.9067 0.0065 0.2796 0.0005 0.0209 0.1292 0.2424 0.0523 -0.1392 0.0358 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 0.0038 0.1652 -0.0136 -0.5902 0.0167 0.7246 0.0825 0.0090 0.0912 0.1837 0.2233 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 -0.0105 0.1448 0.0317 -0.4407 0.0282 -0.3921 -0.0395 -0.0352 0.1066 -0.0535 0.0164 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 0.0081 -0.1855 -0.0245 0.5637 -0.0218 0.5014 -0.0489 -0.0435 0.1321 -0.0662 0.0203 26. (0.00001) RY*( 5) C 1 s( 0.48%)p 5.36( 2.60%)d99.99( 96.91%) 27. (0.00001) RY*( 6) C 1 s( 0.34%)p17.40( 5.98%)d99.99( 93.68%) 28. (0.00002) RY*( 7) C 1 s( 3.77%)p 0.36( 1.36%)d25.17( 94.87%) 29. (0.00001) RY*( 8) C 1 s( 0.96%)p 5.64( 5.40%)d97.80( 93.64%) 30. (0.00001) RY*( 9) C 1 s( 0.08%)p58.19( 4.86%)d99.99( 95.05%) 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 -0.0281 -0.0081 -0.0357 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 0.0400 0.0030 -0.0230 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 0.0041 -0.0433 0.0157 41. (0.00006) 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 -0.0046 -0.1975 0.0214 0.9277 0.0007 0.0321 0.2105 0.0431 -0.1977 -0.1135 -0.0253 45. (0.00304) RY*( 2) C 5 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0091 -0.3935 -0.0012 -0.0539 -0.0199 -0.8619 -0.0527 -0.2269 -0.0335 -0.1564 0.1377 46. (0.00145) RY*( 3) C 5 s( 61.18%)p 0.61( 37.09%)d 0.03( 1.73%) 0.0000 -0.0061 0.7821 0.0071 0.0388 -0.5381 0.0089 -0.1234 -0.0182 0.2534 0.0410 -0.0841 -0.0193 0.0847 -0.0315 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 -0.0299 0.6882 -0.0069 0.1578 0.0141 -0.3240 0.0508 -0.1042 -0.0239 0.1049 -0.0390 48. (0.00001) RY*( 5) C 5 s( 0.54%)p 9.15( 4.95%)d99.99( 94.50%) 49. (0.00001) RY*( 6) C 5 s( 2.19%)p 2.62( 5.72%)d42.11( 92.09%) 50. (0.00001) RY*( 7) C 5 s( 0.09%)p44.10( 3.95%)d99.99( 95.96%) 51. (0.00001) RY*( 8) C 5 s( 2.51%)p 1.48( 3.72%)d37.41( 93.77%) 52. (0.00001) RY*( 9) C 5 s( 0.32%)p 5.85( 1.85%)d99.99( 97.83%) 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 -0.0048 -0.0391 0.0241 55. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 56. (0.00006) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 57. (0.00000) RY*( 4) H 6 s( 0.26%)p99.99( 99.74%) 58. (0.00050) RY*( 1) H 7 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0172 0.0296 0.0310 59. (0.00005) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 60. (0.00005) RY*( 3) H 7 s( 0.00%)p 1.00(100.00%) 61. (0.00000) RY*( 4) H 7 s( 0.26%)p99.99( 99.74%) 62. (0.00050) RY*( 1) H 8 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0370 -0.0040 -0.0273 63. (0.00006) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 64. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 65. (0.00000) RY*( 4) H 8 s( 0.26%)p99.99( 99.74%) 66. (0.00304) RY*( 1) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0218 -0.9478 -0.0010 -0.0446 0.0005 0.0212 0.2327 -0.2054 -0.0390 0.0086 -0.0296 67. (0.00304) RY*( 2) C 9 s( 0.00%)p 1.00( 90.12%)d 0.11( 9.88%) 0.0000 0.0000 0.0001 0.0000 -0.0001 -0.0031 0.0106 0.4604 0.0191 0.8299 0.0392 0.0615 -0.1864 0.1675 0.1751 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 0.0023 -0.0315 -0.0382 0.5304 0.0212 -0.2944 -0.0104 0.0058 -0.0963 -0.0866 -0.0195 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 -0.0018 0.0404 0.0295 -0.6784 -0.0164 0.3764 -0.0129 0.0071 -0.1194 -0.1072 -0.0241 70. (0.00001) RY*( 5) C 9 s( 0.03%)p99.99( 5.82%)d99.99( 94.15%) 71. (0.00001) RY*( 6) C 9 s( 0.01%)p 1.00( 4.46%)d21.44( 95.54%) 72. (0.00002) RY*( 7) C 9 s( 2.93%)p 1.35( 3.97%)d31.73( 93.09%) 73. (0.00001) RY*( 8) C 9 s( 2.54%)p 1.17( 2.99%)d37.12( 94.47%) 74. (0.00001) RY*( 9) C 9 s( 0.12%)p24.03( 2.95%)d99.99( 96.92%) 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 -0.0107 0.0381 0.0239 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 0.0377 0.0156 -0.0217 81. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 82. (0.00006) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 11 s( 0.26%)p99.99( 99.74%) 84. (0.00050) RY*( 1) H 12 s( 99.79%)p 0.00( 0.21%) 0.0005 0.9989 -0.0305 0.0045 -0.0345 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 0.0003 0.0000 0.0008 0.0361 -0.0218 -0.9476 0.0009 0.0387 0.1600 -0.0413 0.2670 0.0144 0.0022 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 -0.0156 -0.6777 0.0000 0.0013 0.0153 0.6645 0.0495 -0.0307 -0.0435 0.2041 -0.2277 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 -0.0306 0.4246 -0.0024 0.0341 -0.0312 0.4330 0.0087 0.1136 0.0089 0.0553 0.0345 91. (0.00027) RY*( 4) C 13 s( 36.88%)p 1.64( 60.47%)d 0.07( 2.66%) 0.0000 0.0160 0.5762 0.1910 0.0236 -0.5431 0.0019 -0.0431 0.0241 -0.5538 0.0109 0.1406 0.0111 0.0686 0.0427 92. (0.00001) RY*( 5) C 13 s( 0.02%)p99.99( 2.99%)d99.99( 96.99%) 93. (0.00002) RY*( 6) C 13 s( 4.27%)p 0.11( 0.48%)d22.30( 95.25%) 94. (0.00001) RY*( 7) C 13 s( 0.02%)p99.99( 7.19%)d99.99( 92.79%) 95. (0.00001) RY*( 8) C 13 s( 0.93%)p 4.84( 4.51%)d99.99( 94.56%) 96. (0.00001) RY*( 9) C 13 s( 0.40%)p12.72( 5.03%)d99.99( 94.58%) 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 0.0436 0.0092 -0.0123 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 -0.0048 0.0316 0.0334 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 0.0078 -0.0371 0.0264 107. (0.00006) 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 0.0010 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 -0.0002 -0.9216 -0.0661 -0.1956 0.3280 -0.0200 111. (0.00070) RY*( 2) N 17 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 -0.0465 0.2737 0.2147 -0.0046 -0.9364 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 -0.0004 0.0000 -0.0002 0.0012 -0.0002 -0.0012 -0.0003 0.0003 113. (0.00058) RY*( 4) N 17 s( 0.00%)p 1.00( 5.78%)d16.31( 94.22%) 0.0000 0.0000 0.0014 0.0000 -0.0071 -0.0852 0.0183 0.2188 0.0039 0.0472 -0.1948 -0.0579 0.9267 0.0058 0.2052 114. (0.00058) RY*( 5) N 17 s( 0.00%)p 1.00( 5.76%)d16.37( 94.24%) 0.0000 0.0000 -0.0001 0.0000 0.0058 0.0696 0.0062 0.0732 -0.0181 -0.2167 0.3131 0.0036 0.0616 0.9168 -0.0048 115. (0.00058) RY*( 6) N 17 s( 0.00%)p 1.00( 5.75%)d16.39( 94.25%) 0.0000 0.0000 0.0002 0.0000 -0.0178 -0.2121 -0.0053 -0.0638 -0.0075 -0.0897 -0.0621 0.9297 -0.0150 0.0200 0.2713 116. (0.00022) RY*( 7) N 17 s( 0.00%)p 1.00( 94.28%)d 0.06( 5.72%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0038 0.0000 0.0014 -0.0048 0.9709 0.0737 0.0889 -0.0334 0.2064 0.0135 117. (0.00022) RY*( 8) N 17 s( 0.00%)p 1.00( 94.30%)d 0.06( 5.70%) 0.0000 0.0000 0.0000 0.0000 -0.0048 0.9710 0.0000 0.0009 0.0000 0.0039 -0.0533 0.1980 0.0731 -0.0600 0.0777 118. (0.00022) RY*( 9) N 17 s( 0.00%)p 1.00( 94.27%)d 0.06( 5.73%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0009 -0.0048 0.9709 0.0000 -0.0016 0.0162 0.0736 -0.2145 -0.0693 -0.0282 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 0.6116 -0.0172 0.0286 0.0189 0.5998 0.0066 0.0009 -0.0195 0.0014 -0.0114 -0.0032 ( 63.47%) -0.7967* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0141 -0.0040 -0.0178 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 -0.7605 0.0071 -0.1952 0.0229 0.3438 0.0112 -0.0107 0.0120 0.0046 -0.0138 0.0073 ( 63.47%) -0.7967* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0199 0.0015 -0.0115 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 -0.0387 -0.0057 0.7365 0.0064 -0.4366 0.0250 0.0006 -0.0007 0.0191 0.0126 -0.0002 ( 63.47%) -0.7967* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0020 -0.0216 0.0079 123. (0.01803) BD*( 1) C 1 - N 17 ( 66.35%) 0.8145* C 1 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 0.2121 0.0090 -0.6446 -0.0274 -0.5733 -0.0243 0.0122 0.0108 -0.0329 0.0165 -0.0051 ( 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 -0.2068 0.0000 0.6282 -0.0001 0.5588 -0.0001 0.0053 0.0048 -0.0144 0.0072 -0.0022 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 0.0687 -0.0249 -0.7504 0.0079 0.4083 0.0039 -0.0060 0.0033 -0.0153 -0.0149 -0.0044 ( 63.47%) -0.7967* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0023 0.0195 -0.0120 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 0.1831 0.0204 -0.6335 0.0166 -0.5475 -0.0015 0.0042 0.0028 -0.0188 0.0119 -0.0016 ( 63.47%) -0.7967* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0086 0.0148 0.0155 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 0.5815 0.0134 0.0427 0.0047 0.6282 -0.0223 -0.0006 -0.0193 -0.0011 -0.0069 -0.0101 ( 63.47%) -0.7967* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0184 -0.0020 -0.0137 127. (0.01803) BD*( 1) C 5 - N 17 ( 66.35%) 0.8146* C 5 s( 20.78%)p 3.81( 79.06%)d 0.01( 0.16%) -0.0003 -0.4552 0.0237 -0.0026 -0.7870 -0.0334 -0.1804 -0.0077 0.3705 0.0157 -0.0127 0.0260 0.0060 -0.0261 0.0097 ( 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 0.7670 -0.0001 0.1759 0.0000 -0.3611 0.0001 -0.0056 0.0114 0.0026 -0.0115 0.0043 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 0.2052 -0.0022 -0.6048 -0.0126 -0.5716 0.0231 0.0060 0.0069 -0.0187 0.0065 -0.0069 ( 63.47%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0053 0.0190 0.0120 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 -0.7682 0.0150 -0.1525 -0.0206 0.3482 0.0068 -0.0036 0.0134 0.0010 -0.0169 0.0066 ( 63.47%) -0.7967* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0188 0.0078 -0.0108 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 -0.6039 0.0093 -0.0713 0.0246 -0.6041 -0.0023 0.0048 0.0190 0.0049 0.0099 0.0043 ( 63.47%) -0.7967* H 12 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0152 -0.0022 0.0172 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 0.0462 0.0020 -0.7757 -0.0329 0.4304 0.0183 -0.0032 0.0018 -0.0297 -0.0267 -0.0060 ( 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 -0.0450 0.0000 0.7561 -0.0001 -0.4195 0.0001 -0.0014 0.0008 -0.0131 -0.0117 -0.0026 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 -0.7482 -0.0055 -0.1744 0.0016 0.3800 -0.0258 -0.0066 0.0175 0.0042 -0.0124 0.0021 ( 63.47%) -0.7967* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0217 0.0046 -0.0062 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 0.2254 -0.0227 -0.6265 0.0096 -0.5397 -0.0095 0.0099 0.0081 -0.0168 0.0089 0.0002 ( 63.47%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0024 0.0158 0.0166 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 0.0264 0.0182 -0.7574 0.0149 0.4003 0.0120 0.0013 -0.0011 -0.0147 -0.0165 -0.0058 ( 63.47%) -0.7967* H 16 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0038 0.0185 -0.0132 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 -0.6211 -0.0264 -0.0492 -0.0021 -0.6332 -0.0269 0.0027 0.0350 0.0028 0.0171 0.0106 ( 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 0.6053 -0.0001 0.0480 0.0000 0.6172 -0.0001 0.0012 0.0154 0.0012 0.0075 0.0047 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 2. BD ( 1) C 1 - H 3 /127. BD*( 1) C 5 - N 17 2.62 0.77 0.040 3. BD ( 1) C 1 - H 4 /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 0.88 1.60 0.034 4. BD ( 1) C 1 - N 17 / 67. RY*( 2) C 9 1.21 1.60 0.039 4. BD ( 1) C 1 - N 17 / 88. RY*( 1) C 13 0.72 1.60 0.030 4. BD ( 1) C 1 - N 17 / 89. RY*( 2) C 13 0.56 1.60 0.027 4. BD ( 1) C 1 - N 17 /125. BD*( 1) C 5 - H 7 1.08 1.18 0.032 4. BD ( 1) C 1 - N 17 /127. BD*( 1) C 5 - N 17 0.66 0.97 0.023 4. BD ( 1) C 1 - N 17 /128. BD*( 1) C 9 - H 10 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 /131. BD*( 1) C 9 - 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 /135. BD*( 1) C 13 - N 17 2.62 0.77 0.040 8. BD ( 1) C 5 - N 17 / 22. RY*( 1) C 1 1.16 1.60 0.039 8. BD ( 1) C 5 - N 17 / 66. RY*( 1) C 9 1.18 1.60 0.039 8. BD ( 1) C 5 - N 17 / 89. RY*( 2) C 13 1.23 1.60 0.040 8. BD ( 1) C 5 - N 17 /121. BD*( 1) C 1 - H 3 1.08 1.18 0.032 8. BD ( 1) C 5 - N 17 /123. BD*( 1) C 1 - N 17 0.66 0.97 0.023 8. BD ( 1) C 5 - N 17 /129. BD*( 1) C 9 - H 11 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 /132. BD*( 1) C 13 - H 14 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 /123. BD*( 1) C 1 - N 17 2.62 0.77 0.040 10. BD ( 1) C 9 - H 11 /127. BD*( 1) C 5 - 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 1.22 1.60 0.040 12. BD ( 1) C 9 - N 17 / 44. RY*( 1) C 5 1.04 1.60 0.036 12. BD ( 1) C 9 - N 17 / 88. RY*( 1) C 13 1.15 1.60 0.038 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 /124. BD*( 1) C 5 - H 6 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 /134. BD*( 1) C 13 - H 16 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 /127. BD*( 1) C 5 - 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 /131. BD*( 1) C 9 - N 17 2.62 0.77 0.040 16. BD ( 1) C 13 - N 17 / 22. RY*( 1) C 1 0.71 1.60 0.030 16. BD ( 1) C 13 - N 17 / 23. RY*( 2) C 1 0.57 1.60 0.027 16. BD ( 1) C 13 - N 17 / 45. RY*( 2) C 5 1.27 1.60 0.040 16. BD ( 1) C 13 - N 17 / 66. RY*( 1) C 9 0.68 1.60 0.029 16. BD ( 1) C 13 - N 17 / 67. RY*( 2) C 9 0.60 1.60 0.028 16. BD ( 1) C 13 - N 17 /120. BD*( 1) C 1 - H 2 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 /126. BD*( 1) C 5 - H 8 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 0.69 11.08 0.078 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 /118. RY*( 9) N 17 0.68 11.08 0.077 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 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 -0.71142 135(v) 2. BD ( 1) C 1 - H 3 1.99118 -0.71141 127(v) 3. BD ( 1) C 1 - H 4 1.99118 -0.71141 131(v) 4. BD ( 1) C 1 - N 17 1.98452 -0.90689 67(v),133(v),125(v),128(v) 44(v),88(v),127(g),131(g) 135(g),89(v) 5. BD ( 1) C 5 - H 6 1.99118 -0.71141 131(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 135(v) 8. BD ( 1) C 5 - N 17 1.98452 -0.90689 89(v),66(v),22(v),121(v) 129(v),132(v),123(g),131(g) 135(g) 9. BD ( 1) C 9 - H 10 1.99118 -0.71141 123(v) 10. BD ( 1) C 9 - H 11 1.99118 -0.71141 127(v) 11. BD ( 1) C 9 - H 12 1.99118 -0.71141 135(v) 12. BD ( 1) C 9 - N 17 1.98452 -0.90689 23(v),88(v),122(v),124(v) 134(v),44(v),123(g),127(g) 135(g) 13. BD ( 1) C 13 - H 14 1.99118 -0.71141 127(v) 14. BD ( 1) C 13 - H 15 1.99118 -0.71140 123(v) 15. BD ( 1) C 13 - H 16 1.99118 -0.71141 131(v) 16. BD ( 1) C 13 - N 17 1.98452 -0.90689 45(v),120(v),126(v),130(v) 22(v),66(v),123(g),127(g) 131(g),67(v),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 118(v),76(v),80(v),84(v) 20. CR ( 1) C 13 1.99946 -10.29151 98(v),102(v),106(v) 21. CR ( 1) N 17 1.99950 -14.47988 46(v),68(v),90(v),24(v) 22. RY*( 1) C 1 0.00304 0.69113 23. RY*( 2) C 1 0.00304 0.69110 24. RY*( 3) C 1 0.00145 0.91450 25. RY*( 4) C 1 0.00027 0.83233 26. RY*( 5) C 1 0.00001 1.88970 27. RY*( 6) C 1 0.00001 2.14972 28. RY*( 7) C 1 0.00002 2.12437 29. RY*( 8) C 1 0.00001 2.12906 30. RY*( 9) C 1 0.00001 1.85244 31. RY*( 10) C 1 0.00000 3.88470 32. RY*( 1) H 2 0.00050 0.46983 33. RY*( 2) H 2 0.00005 2.16551 34. RY*( 3) H 2 0.00005 2.16463 35. RY*( 4) H 2 0.00000 2.77211 36. RY*( 1) H 3 0.00050 0.46984 37. RY*( 2) H 3 0.00005 2.16248 38. RY*( 3) H 3 0.00005 2.16769 39. RY*( 4) H 3 0.00000 2.77207 40. RY*( 1) H 4 0.00050 0.46984 41. RY*( 2) H 4 0.00006 2.16995 42. RY*( 3) H 4 0.00005 2.16024 43. RY*( 4) H 4 0.00000 2.77205 44. RY*( 1) C 5 0.00304 0.69104 45. RY*( 2) C 5 0.00304 0.69106 46. RY*( 3) C 5 0.00145 0.91445 47. RY*( 4) C 5 0.00027 0.83233 48. RY*( 5) C 5 0.00001 1.84958 49. RY*( 6) C 5 0.00001 2.09132 50. RY*( 7) C 5 0.00001 2.19010 51. RY*( 8) C 5 0.00001 2.11130 52. RY*( 9) C 5 0.00001 1.90313 53. RY*( 10) C 5 0.00000 3.88478 54. RY*( 1) H 6 0.00050 0.46984 55. RY*( 2) H 6 0.00005 2.16069 56. RY*( 3) H 6 0.00006 2.16945 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 2.16689 60. RY*( 3) H 7 0.00005 2.16327 61. RY*( 4) H 7 0.00000 2.77211 62. RY*( 1) H 8 0.00050 0.46985 63. RY*( 2) H 8 0.00006 2.16999 64. RY*( 3) H 8 0.00005 2.16015 65. RY*( 4) H 8 0.00000 2.77211 66. RY*( 1) C 9 0.00304 0.69105 67. RY*( 2) C 9 0.00304 0.69104 68. RY*( 3) C 9 0.00145 0.91448 69. RY*( 4) C 9 0.00027 0.83231 70. RY*( 5) C 9 0.00001 1.85150 71. RY*( 6) C 9 0.00001 2.18765 72. RY*( 7) C 9 0.00002 2.09627 73. RY*( 8) C 9 0.00001 2.12197 74. RY*( 9) C 9 0.00001 1.88809 75. RY*( 10) C 9 0.00000 3.88479 76. RY*( 1) H 10 0.00050 0.46984 77. RY*( 2) H 10 0.00006 2.16993 78. RY*( 3) H 10 0.00005 2.16022 79. RY*( 4) H 10 0.00000 2.77211 80. RY*( 1) H 11 0.00050 0.46984 81. RY*( 2) H 11 0.00005 2.16074 82. RY*( 3) H 11 0.00006 2.16937 83. RY*( 4) H 11 0.00000 2.77214 84. RY*( 1) H 12 0.00050 0.46984 85. RY*( 2) H 12 0.00006 2.16920 86. RY*( 3) H 12 0.00005 2.16094 87. RY*( 4) H 12 0.00000 2.77211 88. RY*( 1) C 13 0.00304 0.69108 89. RY*( 2) C 13 0.00304 0.69104 90. RY*( 3) C 13 0.00145 0.91448 91. RY*( 4) C 13 0.00027 0.83229 92. RY*( 5) C 13 0.00001 1.89698 93. RY*( 6) C 13 0.00002 2.12219 94. RY*( 7) C 13 0.00001 2.13860 95. RY*( 8) C 13 0.00001 2.14552 96. RY*( 9) C 13 0.00001 1.84214 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 2.17031 100. RY*( 3) H 14 0.00005 2.15982 101. RY*( 4) H 14 0.00000 2.77213 102. RY*( 1) H 15 0.00050 0.46985 103. RY*( 2) H 15 0.00005 2.16258 104. RY*( 3) H 15 0.00005 2.16760 105. RY*( 4) H 15 0.00000 2.77210 106. RY*( 1) H 16 0.00050 0.46984 107. RY*( 2) H 16 0.00006 2.16868 108. RY*( 3) H 16 0.00005 2.16143 109. RY*( 4) H 16 0.00000 2.77215 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 1.57254 113. RY*( 4) N 17 0.00058 2.12415 114. RY*( 5) N 17 0.00058 2.12432 115. RY*( 6) N 17 0.00058 2.12436 116. RY*( 7) N 17 0.00022 0.79011 117. RY*( 8) N 17 0.00022 0.78994 118. RY*( 9) N 17 0.00022 0.79014 119. RY*( 10) N 17 0.00000 3.84418 120. BD*( 1) C 1 - H 2 0.00459 0.27782 121. BD*( 1) C 1 - H 3 0.00459 0.27782 122. BD*( 1) C 1 - H 4 0.00459 0.27782 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 0.27783 126. BD*( 1) C 5 - H 8 0.00459 0.27782 127. BD*( 1) C 5 - N 17 0.01803 0.06156 128. BD*( 1) C 9 - H 10 0.00459 0.27783 129. BD*( 1) C 9 - H 11 0.00459 0.27782 130. BD*( 1) C 9 - H 12 0.00459 0.27783 131. BD*( 1) C 9 - N 17 0.01803 0.06157 132. BD*( 1) C 13 - H 14 0.00459 0.27783 133. BD*( 1) C 13 - H 15 0.00459 0.27783 134. BD*( 1) C 13 - H 16 0.00459 0.27783 135. BD*( 1) C 13 - N 17 0.01803 0.06157 ------------------------------- 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-273|SP|RB3LYP|6-31G(d,p)|C4H12N1(1+)|PJM11| 19-Nov-2014|0||# b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity||N+ MO||1,1|C,0,-0.885081,-1.170172,-0.354492|H,0,-1.654569,-1.275231,0.4 10563|H,0,-1.345792,-0.983067,-1.324645|H,0,-0.275771,-2.073111,-0.398 105|C,0,0.645098,-0.245573,1.342353|H,0,1.242623,-1.155629,1.285598|H, 0,1.281495,0.604515,1.588938|H,0,-0.136298,-0.357894,2.094194|C,0,-0.8 31184,1.258328,0.063892|H,0,-0.183229,2.096727,0.320211|H,0,-1.292374, 1.426489,-0.909496|H,0,-1.60103,1.134492,0.825769|C,0,1.071165,0.15741 7,-1.051751|H,0,0.595271,0.3343,-2.016477|H,0,1.704415,1.004266,-0.786 612|H,0,1.66522,-0.755871,-1.089981|N,0,0.000007,0.000002,0.000006||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-214.1812757|RMSD=3.580e-009|Dipol e=-0.0000534,-0.0000676,-0.0000139|Quadrupole=-0.0000909,0.0000622,0.0 000287,0.00009,0.0000183,-0.0000217|PG=C01 [X(C4H12N1)]||@ The chemist is a guest at the physicist's table and frequently dines well. -- Richard Bersohn Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 19 13:55:42 2014.