Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88903/Gau-19440.inp" -scrdir="/home/scan-user-1/run/88903/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 19441. 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: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6624399.cx1b/rwf ---------------------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafi ne scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -2.88102 -0.10056 0.02365 H -3.22227 0.93502 0.02935 H -3.25567 -0.6105 -0.86351 H -3.22243 -0.61675 0.92138 C -0.88538 0.58908 -1.25945 C -0.85757 0.5942 1.23239 C -0.88547 -1.55656 -0.02602 H -1.28143 0.06476 -2.12879 H -1.25053 1.61645 -1.243 H 0.2041 0.57559 -1.27505 H -1.25672 0.07123 2.10588 H -1.25662 1.61225 1.21994 H 0.204 -1.56336 -0.04581 H -1.25043 -2.05922 0.87021 H -1.28179 -2.04399 -0.91644 N -1.37003 -0.12234 -0.01409 C 0.60133 0.62092 1.279 N 1.76077 0.63057 1.29586 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.881015 -0.100556 0.023652 2 1 0 -3.222274 0.935023 0.029350 3 1 0 -3.255674 -0.610502 -0.863507 4 1 0 -3.222431 -0.616747 0.921383 5 6 0 -0.885375 0.589078 -1.259452 6 6 0 -0.857572 0.594203 1.232386 7 6 0 -0.885466 -1.556561 -0.026022 8 1 0 -1.281434 0.064759 -2.128791 9 1 0 -1.250526 1.616452 -1.243002 10 1 0 0.204095 0.575586 -1.275046 11 1 0 -1.256718 0.071226 2.105880 12 1 0 -1.256623 1.612252 1.219937 13 1 0 0.204003 -1.563363 -0.045813 14 1 0 -1.250430 -2.059220 0.870205 15 1 0 -1.281788 -2.043994 -0.916444 16 7 0 -1.370029 -0.122340 -0.014094 17 6 0 0.601326 0.620919 1.278997 18 7 0 1.760772 0.630565 1.295859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090373 0.000000 3 H 1.089709 1.785205 0.000000 4 H 1.090385 1.789892 1.785210 0.000000 5 C 2.470735 2.691057 2.685904 3.416414 0.000000 6 C 2.457244 2.674934 3.405139 2.675010 2.491998 7 C 2.470756 3.416391 2.685944 2.691140 2.474897 8 H 2.686820 3.030147 2.440194 3.679060 1.089735 9 H 2.685335 2.443566 3.020589 3.682411 1.090460 10 H 3.414921 3.683836 3.680512 4.241113 1.089665 11 H 2.646417 2.986893 3.643877 2.395906 3.425131 12 H 2.646405 2.395813 3.643841 2.986967 2.707781 13 H 3.414962 4.241103 3.680480 3.684020 2.700494 14 H 2.685484 3.682485 3.020852 2.443795 3.417921 15 H 2.686682 3.678934 2.440067 3.029973 2.684747 16 N 1.511614 2.133241 2.124962 2.133295 1.513909 17 C 3.771355 4.034872 4.580739 4.034950 2.941941 18 N 4.868186 5.150484 5.600700 5.150566 3.678781 6 7 8 9 10 6 C 0.000000 7 C 2.492018 0.000000 8 H 3.428918 2.684605 0.000000 9 H 2.706834 3.417941 1.786989 0.000000 10 H 2.722994 2.700603 1.787910 1.788953 0.000000 11 H 1.093533 2.707863 4.234748 3.688194 3.717393 12 H 1.093536 3.425135 3.689082 2.462950 3.071370 13 H 2.723201 1.089670 3.032507 3.695963 2.467006 14 H 2.706689 1.090453 3.675082 4.239836 3.695937 15 H 3.428923 1.089731 2.432411 3.675117 3.032926 16 N 1.526355 1.513913 2.124806 2.132579 2.134237 17 C 1.459887 2.941946 3.932826 3.283431 2.585147 18 N 2.619366 3.678786 4.615559 4.060259 3.005964 11 12 13 14 15 11 H 0.000000 12 H 1.777542 0.000000 13 H 3.071705 3.717537 0.000000 14 H 2.462871 3.688097 1.788949 0.000000 15 H 3.689069 4.234725 1.787898 1.786989 0.000000 16 N 2.131806 2.131784 2.134275 2.132555 2.124800 17 C 2.106710 2.106704 2.585358 3.283178 3.932918 18 N 3.173994 3.173980 3.006149 4.059983 4.615704 16 17 18 16 N 0.000000 17 C 2.471995 0.000000 18 N 3.476314 1.159609 0.000000 Symmetry turned off by external request. Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 4.4765979 1.7563651 1.7396456 Standard basis: 6-31G(d,p) (6D, 7F) 160 basis functions, 273 primitive gaussians, 160 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.9044327851 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 160 RedAO= T EigKep= 1.10D-03 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -306.393761690 A.U. after 15 cycles NFock= 15 Conv=0.56D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 Alpha occ. eigenvalues -- -10.42455 -10.40307 -1.21469 -1.07875 -0.97239 Alpha occ. eigenvalues -- -0.94005 -0.93739 -0.83533 -0.74402 -0.72367 Alpha occ. eigenvalues -- -0.71782 -0.66917 -0.65223 -0.61722 -0.60855 Alpha occ. eigenvalues -- -0.60037 -0.59333 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50047 Alpha virt. eigenvalues -- -0.18182 -0.14117 -0.12381 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07108 -0.06116 -0.04149 -0.03693 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02023 -0.01671 0.00411 0.01293 Alpha virt. eigenvalues -- 0.02381 0.03357 0.03897 0.17189 0.27894 Alpha virt. eigenvalues -- 0.27958 0.28843 0.29389 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39366 0.41893 0.44265 0.47140 0.49043 Alpha virt. eigenvalues -- 0.51999 0.52642 0.54753 0.57855 0.58819 Alpha virt. eigenvalues -- 0.60941 0.61921 0.63650 0.64206 0.66896 Alpha virt. eigenvalues -- 0.68197 0.68247 0.69544 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73282 0.74515 0.77621 0.77824 0.80149 Alpha virt. eigenvalues -- 0.81859 0.82387 0.99770 1.02748 1.09793 Alpha virt. eigenvalues -- 1.24653 1.25280 1.26101 1.26315 1.29062 Alpha virt. eigenvalues -- 1.30690 1.34489 1.37102 1.45172 1.52360 Alpha virt. eigenvalues -- 1.55028 1.60006 1.60937 1.61379 1.63368 Alpha virt. eigenvalues -- 1.65753 1.66701 1.68698 1.68958 1.76404 Alpha virt. eigenvalues -- 1.77187 1.81552 1.82005 1.82650 1.83824 Alpha virt. eigenvalues -- 1.86020 1.86805 1.89076 1.89090 1.90517 Alpha virt. eigenvalues -- 1.90878 1.92030 1.94658 1.97169 2.07532 Alpha virt. eigenvalues -- 2.10270 2.11241 2.16830 2.20413 2.21350 Alpha virt. eigenvalues -- 2.31451 2.38771 2.40794 2.43289 2.43652 Alpha virt. eigenvalues -- 2.45535 2.46556 2.47905 2.49434 2.53354 Alpha virt. eigenvalues -- 2.61616 2.65556 2.67043 2.67451 2.71156 Alpha virt. eigenvalues -- 2.71236 2.73174 2.76836 2.80023 2.94405 Alpha virt. eigenvalues -- 2.99815 3.03127 3.03351 3.15006 3.19421 Alpha virt. eigenvalues -- 3.20223 3.21975 3.22345 3.23270 3.29895 Alpha virt. eigenvalues -- 3.31095 3.90478 3.97323 4.09732 4.30693 Alpha virt. eigenvalues -- 4.32287 4.33551 4.54455 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51515 -10.47139 -10.42987 -10.42456 1 1 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00002 2 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00001 3 2PX 0.00028 0.00000 -0.00005 0.00093 0.00000 4 2PY 0.00000 0.00000 -0.00003 0.00002 0.00013 5 2PZ -0.00001 0.00000 -0.00005 0.00003 -0.00007 6 3S -0.00008 -0.00002 0.00035 -0.01613 0.00004 7 3PX -0.00002 -0.00001 -0.00018 -0.00158 0.00002 8 3PY 0.00002 0.00001 0.00024 -0.00015 -0.00139 9 3PZ 0.00004 0.00001 0.00042 -0.00026 0.00078 10 4XX 0.00028 0.00000 -0.00005 -0.00896 0.00000 11 4YY 0.00001 0.00000 -0.00004 -0.00877 0.00004 12 4ZZ 0.00001 0.00000 0.00002 -0.00877 -0.00004 13 4XY 0.00000 0.00000 0.00003 0.00000 -0.00012 14 4XZ 0.00000 0.00000 0.00005 -0.00001 0.00007 15 4YZ 0.00000 0.00000 0.00005 0.00000 0.00003 16 2 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00014 17 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 18 3PX -0.00005 0.00000 -0.00002 0.00002 0.00002 19 3PY 0.00002 0.00000 0.00000 0.00019 0.00000 20 3PZ 0.00000 0.00000 -0.00004 0.00001 -0.00005 21 3 H 1S -0.00002 0.00000 0.00003 -0.00006 0.00000 22 2S -0.00003 0.00001 0.00016 0.00227 -0.00001 23 3PX -0.00006 0.00000 0.00003 0.00001 0.00000 24 3PY -0.00001 0.00000 -0.00001 -0.00010 0.00009 25 3PZ -0.00001 0.00000 -0.00002 -0.00017 -0.00005 26 4 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00014 27 2S -0.00004 0.00000 -0.00039 0.00250 -0.00071 28 3PX -0.00005 0.00000 -0.00002 0.00002 -0.00002 29 3PY -0.00001 0.00000 -0.00003 -0.00008 0.00005 30 3PZ 0.00001 0.00000 -0.00002 0.00017 0.00003 31 5 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.68938 32 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.03491 33 2PX -0.00009 0.00000 -0.00001 0.00015 0.00021 34 2PY -0.00012 0.00000 -0.00008 0.00000 0.00039 35 2PZ 0.00022 0.00000 -0.00014 -0.00003 -0.00053 36 3S -0.00024 0.00011 0.00171 0.00150 0.01198 37 3PX 0.00002 0.00002 0.00023 -0.00155 0.00002 38 3PY 0.00006 0.00001 0.00057 -0.00001 -0.00138 39 3PZ -0.00006 0.00005 0.00138 0.00028 0.00077 40 4XX 0.00004 -0.00001 -0.00019 -0.00003 0.00603 41 4YY 0.00007 -0.00001 -0.00014 -0.00013 0.00614 42 4ZZ 0.00019 -0.00001 0.00001 -0.00011 0.00611 43 4XY 0.00004 0.00000 0.00000 0.00004 0.00001 44 4XZ -0.00008 0.00000 0.00002 -0.00009 -0.00002 45 4YZ -0.00012 0.00000 0.00001 -0.00002 -0.00010 46 6 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 47 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00001 48 2PX -0.00009 0.00025 0.00029 0.00013 0.00000 49 2PY -0.00012 0.00000 -0.00037 0.00001 0.00018 50 2PZ -0.00020 0.00000 -0.00064 0.00003 -0.00010 51 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00005 52 3PX 0.00020 -0.00032 -0.00364 -0.00338 0.00001 53 3PY -0.00004 0.00001 0.00084 -0.00023 -0.00168 54 3PZ -0.00008 0.00002 0.00146 -0.00040 0.00094 55 4XX 0.00004 0.00054 -0.00865 -0.00004 0.00000 56 4YY 0.00005 0.00006 -0.00854 -0.00005 0.00008 57 4ZZ 0.00017 0.00006 -0.00866 -0.00002 -0.00008 58 4XY 0.00005 0.00001 -0.00005 0.00004 0.00002 59 4XZ 0.00009 0.00002 -0.00008 0.00007 -0.00001 60 4YZ 0.00012 0.00000 -0.00012 0.00002 0.00005 61 7 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.71479 62 2S -0.00002 -0.00002 -0.00046 -0.00045 0.03617 63 2PX -0.00009 0.00000 -0.00001 0.00015 -0.00022 64 2PY 0.00025 0.00000 -0.00008 -0.00002 0.00067 65 2PZ 0.00000 0.00000 -0.00014 -0.00001 -0.00006 66 3S -0.00024 0.00011 0.00171 0.00150 -0.01234 67 3PX 0.00002 0.00002 0.00023 -0.00155 0.00000 68 3PY -0.00008 0.00004 0.00091 0.00024 -0.00137 69 3PZ 0.00002 0.00003 0.00119 0.00013 0.00078 70 4XX 0.00004 -0.00001 -0.00019 -0.00003 -0.00626 71 4YY 0.00025 -0.00001 -0.00004 -0.00010 -0.00642 72 4ZZ 0.00001 -0.00001 -0.00010 -0.00014 -0.00628 73 4XY -0.00010 0.00000 0.00001 -0.00010 0.00003 74 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 75 4YZ 0.00000 0.00000 0.00008 0.00000 0.00006 76 8 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00006 77 2S -0.00003 0.00001 0.00063 -0.00039 -0.00205 78 3PX 0.00001 0.00000 0.00003 0.00009 0.00003 79 3PY 0.00002 0.00000 0.00001 -0.00001 0.00014 80 3PZ -0.00005 0.00000 0.00002 -0.00002 0.00005 81 9 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 82 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00129 83 3PX 0.00001 0.00000 -0.00002 0.00009 0.00007 84 3PY 0.00004 0.00000 -0.00002 0.00002 -0.00011 85 3PZ -0.00004 0.00000 -0.00008 -0.00001 -0.00004 86 10 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00005 87 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00211 88 3PX 0.00003 0.00001 -0.00002 -0.00003 -0.00010 89 3PY 0.00002 0.00000 -0.00005 0.00000 0.00009 90 3PZ -0.00003 0.00000 -0.00011 -0.00001 -0.00004 91 11 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00019 92 2S -0.00003 0.00008 0.00255 -0.00040 -0.00084 93 3PX 0.00001 0.00000 0.00001 0.00012 -0.00005 94 3PY 0.00002 0.00000 -0.00016 -0.00001 0.00005 95 3PZ 0.00005 0.00000 0.00009 0.00004 0.00004 96 12 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00019 97 2S -0.00003 0.00008 0.00256 -0.00040 0.00084 98 3PX 0.00001 0.00000 0.00001 0.00012 0.00004 99 3PY 0.00003 0.00000 0.00016 0.00004 -0.00001 100 3PZ 0.00005 0.00000 -0.00009 0.00001 -0.00006 101 13 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00005 102 2S -0.00001 -0.00004 -0.00035 0.00076 0.00216 103 3PX 0.00003 0.00001 -0.00002 -0.00003 0.00011 104 3PY -0.00004 0.00000 -0.00007 -0.00001 0.00008 105 3PZ 0.00000 0.00000 -0.00009 0.00000 -0.00005 106 14 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 107 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00137 108 3PX 0.00001 0.00000 -0.00002 0.00009 -0.00007 109 3PY 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0.00000 0.00001 -0.00007 0.00002 -0.00010 130 4YZ 0.00000 0.00000 -0.00015 -0.00001 -0.00015 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 0.00000 132 2S 0.00008 0.00017 -0.00025 -0.00022 0.00000 133 2PX 0.00000 -0.00077 0.00020 0.00003 0.00000 134 2PY 0.00000 0.00000 -0.00004 -0.00003 0.00005 135 2PZ 0.00001 -0.00001 -0.00006 -0.00006 -0.00002 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00001 137 3PX 0.00039 -0.00236 -0.00749 -0.00363 0.00001 138 3PY 0.00007 -0.00003 -0.00025 0.00011 0.00022 139 3PZ 0.00012 -0.00006 -0.00044 0.00019 -0.00013 140 4XX -0.00004 -0.00176 -0.00075 0.00002 0.00000 141 4YY 0.00001 0.00005 -0.00017 -0.00007 0.00003 142 4ZZ -0.00001 0.00005 -0.00019 -0.00007 -0.00004 143 4XY -0.00002 -0.00002 0.00001 0.00000 -0.00007 144 4XZ -0.00003 -0.00003 0.00002 0.00001 0.00004 145 4YZ -0.00002 0.00000 -0.00002 0.00000 0.00002 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00000 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00000 148 2PX -0.00001 -0.00239 -0.00020 0.00000 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0.229815 0.221229 17 C 0.004182 0.000126 -0.000216 0.000126 -0.005725 0.258820 18 N -0.000043 0.000001 0.000000 0.000001 -0.001583 -0.080168 7 8 9 10 11 12 1 C -0.043509 -0.002942 -0.002728 0.003516 -0.002246 -0.002247 2 H 0.003738 -0.000404 0.003107 0.000025 -0.000471 0.003455 3 H -0.003012 0.002966 -0.000379 -0.000007 -0.000018 -0.000018 4 H -0.002931 0.000032 0.000011 -0.000174 0.003454 -0.000470 5 C -0.044241 0.389953 0.388590 0.387882 0.003579 -0.002918 6 C -0.042352 0.003877 -0.001306 -0.006126 0.386246 0.386248 7 C 4.953215 -0.003284 0.003663 -0.002683 -0.002919 0.003579 8 H -0.003284 0.490772 -0.022774 -0.020525 -0.000144 -0.000047 9 H 0.003663 -0.022774 0.497753 -0.021642 0.000016 0.003120 10 H -0.002683 -0.020525 -0.021642 0.469174 0.000103 -0.000257 11 H -0.002919 -0.000144 0.000016 0.000103 0.471662 -0.020932 12 H 0.003579 -0.000047 0.003120 -0.000257 -0.020932 0.471667 13 H 0.387884 -0.000364 0.000029 0.002660 -0.000256 0.000103 14 H 0.388591 0.000030 -0.000188 0.000029 0.003120 0.000016 15 H 0.389953 0.003274 0.000030 -0.000363 -0.000047 -0.000144 16 N 0.229812 -0.028144 -0.029744 -0.027984 -0.031023 -0.031026 17 C -0.005721 0.000176 -0.001203 0.009685 -0.029259 -0.029261 18 N -0.001582 0.000025 -0.000019 0.002226 -0.000374 -0.000375 13 14 15 16 17 18 1 C 0.003515 -0.002727 -0.002942 0.234964 0.004182 -0.000043 2 H -0.000174 0.000011 0.000032 -0.028732 0.000126 0.000001 3 H -0.000007 -0.000379 0.002967 -0.028043 -0.000216 0.000000 4 H 0.000025 0.003106 -0.000405 -0.028728 0.000126 0.000001 5 C -0.002682 0.003663 -0.003285 0.229815 -0.005725 -0.001583 6 C -0.006124 -0.001304 0.003877 0.221229 0.258820 -0.080168 7 C 0.387884 0.388591 0.389953 0.229812 -0.005721 -0.001582 8 H -0.000364 0.000030 0.003274 -0.028144 0.000176 0.000025 9 H 0.000029 -0.000188 0.000030 -0.029744 -0.001203 -0.000019 10 H 0.002660 0.000029 -0.000363 -0.027984 0.009685 0.002226 11 H -0.000256 0.003120 -0.000047 -0.031023 -0.029259 -0.000374 12 H 0.000103 0.000016 -0.000144 -0.031026 -0.029261 -0.000375 13 H 0.469175 -0.021643 -0.020528 -0.027982 0.009680 0.002225 14 H -0.021643 0.497754 -0.022773 -0.029746 -0.001204 -0.000019 15 H -0.020528 -0.022773 0.490777 -0.028144 0.000176 0.000025 16 N -0.027982 -0.029746 -0.028144 6.853279 -0.037538 -0.001096 17 C 0.009680 -0.001204 0.000176 -0.037538 4.680690 0.792346 18 N 0.002225 -0.000019 0.000025 -0.001096 0.792346 6.682878 Mulliken charges: 1 1 C -0.194364 2 H 0.185336 3 H 0.189832 4 H 0.185342 5 C -0.208215 6 C -0.088515 7 C -0.208203 8 H 0.187523 9 H 0.183664 10 H 0.204460 11 H 0.219509 12 H 0.219506 13 H 0.204462 14 H 0.183662 15 H 0.187519 16 N -0.411169 17 C 0.354119 18 N -0.394470 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.366146 5 C 0.367433 6 C 0.350500 7 C 0.367441 16 N -0.411169 17 C 0.354119 18 N -0.394470 Electronic spatial extent (au): = 932.5574 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -9.2778 Y= -0.6923 Z= -0.2501 Tot= 9.3070 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1276 YY= -34.4735 ZZ= -34.4732 XY= -0.6966 XZ= -3.0558 YZ= 0.1112 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5638 YY= -1.7821 ZZ= -1.7818 XY= -0.6966 XZ= -3.0558 YZ= 0.1112 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 43.1989 YYY= -9.5108 ZZZ= -35.3914 XYY= 21.7532 XXY= -6.3125 XXZ= -16.7722 XZZ= 18.6750 YZZ= -1.8447 YYZ= -11.8271 XYZ= -2.0523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -569.0766 YYYY= -201.3704 ZZZZ= -271.5413 XXXY= -39.9883 XXXZ= -60.9903 YYYX= -40.6954 YYYZ= -22.5779 ZZZX= -54.8804 ZZZY= -23.5117 XXYY= -136.4037 XXZZ= -152.0641 YYZZ= -79.4730 XXYZ= -9.9615 YYXZ= -17.7959 ZZXY= -10.9140 N-N= 3.159044327851D+02 E-N=-1.330067847220D+03 KE= 3.033943330951D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668347 21.960815 2 O -14.515147 21.963301 3 O -10.471391 15.887314 4 O -10.429871 15.884225 5 O -10.424563 15.884852 6 O -10.424554 15.882891 7 O -10.403067 15.874280 8 O -1.214694 1.767795 9 O -1.078755 2.253436 10 O -0.972395 1.571616 11 O -0.940046 1.425660 12 O -0.937388 1.421665 13 O -0.835334 1.536420 14 O -0.744018 1.384190 15 O -0.723670 1.201497 16 O -0.717818 1.173980 17 O -0.669172 1.321353 18 O -0.652235 1.056796 19 O -0.617217 1.177028 20 O -0.608553 1.205913 21 O -0.600367 1.270104 22 O -0.593333 1.182072 23 O -0.591763 1.246112 24 O -0.591129 1.178329 25 O -0.525539 2.046972 26 O -0.508917 1.479363 27 O -0.500470 1.459189 28 V -0.181825 1.690694 29 V -0.141172 1.515179 30 V -0.123806 1.241621 31 V -0.082986 1.576862 32 V -0.078086 1.435701 33 V -0.071079 1.592700 34 V -0.061156 1.451593 35 V -0.041487 1.283543 36 V -0.036928 1.206005 37 V -0.035578 1.382397 38 V -0.020972 0.989762 39 V -0.020235 1.150517 40 V -0.016714 1.457191 41 V 0.004109 1.340122 42 V 0.012934 1.885352 43 V 0.023805 1.118526 44 V 0.033567 1.132186 45 V 0.038972 1.695112 46 V 0.171889 1.422217 47 V 0.278944 1.736723 48 V 0.279576 1.763222 49 V 0.288432 1.831232 50 V 0.293889 1.791382 51 V 0.349912 2.150620 52 V 0.360618 2.219508 53 V 0.393664 2.048393 54 V 0.418933 1.876399 55 V 0.442652 1.889636 56 V 0.471395 2.233964 57 V 0.490429 2.239948 58 V 0.519990 1.883205 59 V 0.526420 2.607474 60 V 0.547530 2.502469 61 V 0.578553 2.330726 62 V 0.588194 2.403202 63 V 0.609406 2.541788 64 V 0.619209 2.195214 65 V 0.636505 2.376525 66 V 0.642060 2.202718 67 V 0.668956 2.491217 68 V 0.681968 2.117161 69 V 0.682467 2.232110 70 V 0.695439 2.260460 71 V 0.714814 2.541001 72 V 0.726546 2.381185 73 V 0.732816 2.464174 74 V 0.745152 2.345483 75 V 0.776214 2.508616 76 V 0.778245 2.644679 77 V 0.801488 2.417273 78 V 0.818590 3.491220 79 V 0.823867 2.292905 80 V 0.997699 2.417571 81 V 1.027476 2.361951 82 V 1.097933 2.726294 83 V 1.246525 2.456834 84 V 1.252802 2.639923 85 V 1.261006 2.517756 86 V 1.263148 2.563671 87 V 1.290623 2.562848 88 V 1.306903 2.577441 89 V 1.344894 2.648037 90 V 1.371025 2.654080 91 V 1.451724 2.820414 92 V 1.523598 2.940757 93 V 1.550285 3.162028 94 V 1.600059 3.231507 95 V 1.609365 3.164618 96 V 1.613793 3.154786 97 V 1.633680 2.951228 98 V 1.657527 3.336659 99 V 1.667015 3.288821 100 V 1.686983 3.372872 101 V 1.689583 3.090553 102 V 1.764042 3.075174 103 V 1.771873 3.178156 104 V 1.815522 2.887085 105 V 1.820050 3.056498 106 V 1.826505 2.875386 107 V 1.838243 3.141169 108 V 1.860202 3.205439 109 V 1.868047 3.299437 110 V 1.890762 3.234087 111 V 1.890896 3.400581 112 V 1.905168 3.356132 113 V 1.908777 3.390924 114 V 1.920297 3.184975 115 V 1.946580 3.321930 116 V 1.971694 3.582618 117 V 2.075320 3.269918 118 V 2.102697 3.508258 119 V 2.112407 3.502427 120 V 2.168299 3.522460 121 V 2.204128 3.374140 122 V 2.213501 3.366000 123 V 2.314509 3.574180 124 V 2.387709 3.698811 125 V 2.407941 3.723003 126 V 2.432886 3.733654 127 V 2.436517 3.608465 128 V 2.455354 3.595541 129 V 2.465556 3.665358 130 V 2.479053 3.829987 131 V 2.494339 3.929312 132 V 2.533542 3.915088 133 V 2.616159 4.493562 134 V 2.655561 3.792804 135 V 2.670425 3.904572 136 V 2.674512 3.899427 137 V 2.711560 4.080419 138 V 2.712356 4.107277 139 V 2.731736 4.215248 140 V 2.768358 4.285510 141 V 2.800227 4.289727 142 V 2.944050 5.217692 143 V 2.998150 5.257857 144 V 3.031268 4.966977 145 V 3.033512 4.946370 146 V 3.150056 5.538962 147 V 3.194210 5.054467 148 V 3.202234 5.058146 149 V 3.219748 5.088178 150 V 3.223451 5.112149 151 V 3.232700 5.216201 152 V 3.298948 5.172262 153 V 3.310949 5.146331 154 V 3.904781 10.327469 155 V 3.973226 10.477800 156 V 4.097325 10.384711 157 V 4.306933 10.109476 158 V 4.322866 10.125460 159 V 4.335511 10.131164 160 V 4.544554 10.579305 Total kinetic energy from orbitals= 3.033943330951D+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: Title Card Required Storage needed: 77950 in NPA, 103219 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30720 2 C 1 S Val( 2S) 1.11685 -0.49285 3 C 1 S Ryd( 3S) 0.00127 1.11986 4 C 1 S Ryd( 4S) 0.00001 4.12124 5 C 1 px Val( 2p) 0.77208 -0.27697 6 C 1 px Ryd( 3p) 0.00341 0.39046 7 C 1 py Val( 2p) 1.28987 -0.31720 8 C 1 py Ryd( 3p) 0.00308 0.51537 9 C 1 pz Val( 2p) 1.29236 -0.31809 10 C 1 pz Ryd( 3p) 0.00319 0.51975 11 C 1 dxy Ryd( 3d) 0.00038 1.99376 12 C 1 dxz Ryd( 3d) 0.00039 1.99736 13 C 1 dyz Ryd( 3d) 0.00069 2.17162 14 C 1 dx2y2 Ryd( 3d) 0.00135 2.13716 15 C 1 dz2 Ryd( 3d) 0.00091 2.16090 16 H 2 S Val( 1S) 0.72824 -0.10601 17 H 2 S Ryd( 2S) 0.00051 0.46551 18 H 2 px Ryd( 2p) 0.00012 2.15548 19 H 2 py Ryd( 2p) 0.00033 2.74938 20 H 2 pz Ryd( 2p) 0.00006 2.15944 21 H 3 S Val( 1S) 0.72218 -0.10115 22 H 3 S Ryd( 2S) 0.00046 0.46224 23 H 3 px Ryd( 2p) 0.00012 2.17890 24 H 3 py Ryd( 2p) 0.00012 2.30363 25 H 3 pz Ryd( 2p) 0.00025 2.59603 26 H 4 S Val( 1S) 0.72824 -0.10602 27 H 4 S Ryd( 2S) 0.00051 0.46550 28 H 4 px Ryd( 2p) 0.00012 2.15554 29 H 4 py Ryd( 2p) 0.00013 2.30366 30 H 4 pz Ryd( 2p) 0.00026 2.60508 31 C 5 S Cor( 1S) 1.99946 -10.30175 32 C 5 S Val( 2S) 1.11894 -0.48845 33 C 5 S Ryd( 3S) 0.00134 1.10038 34 C 5 S Ryd( 4S) 0.00001 4.12382 35 C 5 px Val( 2p) 1.24696 -0.30827 36 C 5 px Ryd( 3p) 0.00308 0.50522 37 C 5 py Val( 2p) 1.17348 -0.30316 38 C 5 py Ryd( 3p) 0.00316 0.48888 39 C 5 pz Val( 2p) 0.93504 -0.28580 40 C 5 pz Ryd( 3p) 0.00337 0.43825 41 C 5 dxy Ryd( 3d) 0.00050 2.00098 42 C 5 dxz Ryd( 3d) 0.00055 1.97378 43 C 5 dyz Ryd( 3d) 0.00094 2.06824 44 C 5 dx2y2 Ryd( 3d) 0.00086 2.29428 45 C 5 dz2 Ryd( 3d) 0.00086 2.13022 46 C 6 S Cor( 1S) 1.99915 -10.34205 47 C 6 S Val( 2S) 1.05526 -0.47724 48 C 6 S Ryd( 3S) 0.00201 1.23118 49 C 6 S Ryd( 4S) 0.00004 4.18105 50 C 6 px Val( 2p) 1.08800 -0.32445 51 C 6 px Ryd( 3p) 0.00308 0.47839 52 C 6 py Val( 2p) 1.21013 -0.33854 53 C 6 py Ryd( 3p) 0.00376 0.63412 54 C 6 pz Val( 2p) 0.98916 -0.31902 55 C 6 pz Ryd( 3p) 0.00264 0.50854 56 C 6 dxy Ryd( 3d) 0.00064 1.98626 57 C 6 dxz Ryd( 3d) 0.00073 1.93748 58 C 6 dyz Ryd( 3d) 0.00100 2.03425 59 C 6 dx2y2 Ryd( 3d) 0.00100 2.19756 60 C 6 dz2 Ryd( 3d) 0.00100 2.09223 61 C 7 S Cor( 1S) 1.99946 -10.30175 62 C 7 S Val( 2S) 1.11894 -0.48845 63 C 7 S Ryd( 3S) 0.00134 1.10036 64 C 7 S Ryd( 4S) 0.00001 4.12382 65 C 7 px Val( 2p) 1.24698 -0.30828 66 C 7 px Ryd( 3p) 0.00308 0.50523 67 C 7 py Val( 2p) 0.81853 -0.27642 68 C 7 py Ryd( 3p) 0.00345 0.40593 69 C 7 pz Val( 2p) 1.28996 -0.31253 70 C 7 pz Ryd( 3p) 0.00307 0.52120 71 C 7 dxy Ryd( 3d) 0.00056 1.94050 72 C 7 dxz Ryd( 3d) 0.00049 2.03431 73 C 7 dyz Ryd( 3d) 0.00059 2.13515 74 C 7 dx2y2 Ryd( 3d) 0.00115 2.19129 75 C 7 dz2 Ryd( 3d) 0.00091 2.16626 76 H 8 S Val( 1S) 0.72527 -0.09952 77 H 8 S Ryd( 2S) 0.00048 0.46685 78 H 8 px Ryd( 2p) 0.00008 2.23964 79 H 8 py Ryd( 2p) 0.00010 2.28455 80 H 8 pz Ryd( 2p) 0.00032 2.55557 81 H 9 S Val( 1S) 0.72951 -0.10256 82 H 9 S Ryd( 2S) 0.00050 0.46722 83 H 9 px Ryd( 2p) 0.00008 2.22356 84 H 9 py Ryd( 2p) 0.00037 2.74522 85 H 9 pz Ryd( 2p) 0.00006 2.10865 86 H 10 S Val( 1S) 0.71681 -0.09015 87 H 10 S Ryd( 2S) 0.00062 0.50401 88 H 10 px Ryd( 2p) 0.00040 2.83582 89 H 10 py Ryd( 2p) 0.00005 2.14854 90 H 10 pz Ryd( 2p) 0.00006 2.12830 91 H 11 S Val( 1S) 0.68974 -0.10785 92 H 11 S Ryd( 2S) 0.00091 0.44779 93 H 11 px Ryd( 2p) 0.00010 2.26512 94 H 11 py Ryd( 2p) 0.00011 2.31019 95 H 11 pz Ryd( 2p) 0.00031 2.55537 96 H 12 S Val( 1S) 0.68974 -0.10786 97 H 12 S Ryd( 2S) 0.00091 0.44779 98 H 12 px Ryd( 2p) 0.00010 2.26508 99 H 12 py Ryd( 2p) 0.00037 2.71471 100 H 12 pz Ryd( 2p) 0.00005 2.15088 101 H 13 S Val( 1S) 0.71681 -0.09015 102 H 13 S Ryd( 2S) 0.00062 0.50399 103 H 13 px Ryd( 2p) 0.00040 2.83580 104 H 13 py Ryd( 2p) 0.00006 2.10646 105 H 13 pz Ryd( 2p) 0.00006 2.17036 106 H 14 S Val( 1S) 0.72951 -0.10255 107 H 14 S Ryd( 2S) 0.00050 0.46722 108 H 14 px Ryd( 2p) 0.00008 2.22351 109 H 14 py Ryd( 2p) 0.00017 2.25129 110 H 14 pz Ryd( 2p) 0.00025 2.60266 111 H 15 S Val( 1S) 0.72527 -0.09951 112 H 15 S Ryd( 2S) 0.00048 0.46685 113 H 15 px Ryd( 2p) 0.00008 2.23975 114 H 15 py Ryd( 2p) 0.00016 2.23987 115 H 15 pz Ryd( 2p) 0.00026 2.60015 116 N 16 S Cor( 1S) 1.99950 -14.50012 117 N 16 S Val( 2S) 1.25952 -0.83729 118 N 16 S Ryd( 3S) 0.00071 1.53825 119 N 16 S Ryd( 4S) 0.00001 3.83141 120 N 16 px Val( 2p) 1.34608 -0.51607 121 N 16 px Ryd( 3p) 0.00047 0.80239 122 N 16 py Val( 2p) 1.34718 -0.51478 123 N 16 py Ryd( 3p) 0.00037 0.81067 124 N 16 pz Val( 2p) 1.33035 -0.51360 125 N 16 pz Ryd( 3p) 0.00032 0.77901 126 N 16 dxy Ryd( 3d) 0.00082 1.83400 127 N 16 dxz Ryd( 3d) 0.00081 1.83277 128 N 16 dyz Ryd( 3d) 0.00097 1.97552 129 N 16 dx2y2 Ryd( 3d) 0.00101 2.09281 130 N 16 dz2 Ryd( 3d) 0.00092 2.01324 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83805 -0.32312 133 C 17 S Ryd( 3S) 0.00738 0.93431 134 C 17 S Ryd( 4S) 0.00029 3.48944 135 C 17 px Val( 2p) 0.99083 -0.12119 136 C 17 px Ryd( 3p) 0.01877 0.58849 137 C 17 py Val( 2p) 0.95786 -0.27701 138 C 17 py Ryd( 3p) 0.00234 0.47950 139 C 17 pz Val( 2p) 0.97199 -0.27779 140 C 17 pz Ryd( 3p) 0.00235 0.50119 141 C 17 dxy Ryd( 3d) 0.00074 2.23196 142 C 17 dxz Ryd( 3d) 0.00063 2.22217 143 C 17 dyz Ryd( 3d) 0.00002 1.60006 144 C 17 dx2y2 Ryd( 3d) 0.00050 2.66484 145 C 17 dz2 Ryd( 3d) 0.00017 1.95218 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59681 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73396 149 N 18 S Ryd( 4S) 0.00000 3.91903 150 N 18 px Val( 2p) 1.50996 -0.34032 151 N 18 px Ryd( 3p) 0.00217 0.64270 152 N 18 py Val( 2p) 1.04445 -0.30425 153 N 18 py Ryd( 3p) 0.00025 0.65095 154 N 18 pz Val( 2p) 1.01462 -0.30314 155 N 18 pz Ryd( 3p) 0.00029 0.65013 156 N 18 dxy Ryd( 3d) 0.00426 1.72291 157 N 18 dxz Ryd( 3d) 0.00414 1.71730 158 N 18 dyz Ryd( 3d) 0.00001 1.57875 159 N 18 dx2y2 Ryd( 3d) 0.00410 2.19030 160 N 18 dz2 Ryd( 3d) 0.00138 1.78206 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48531 1.99946 4.47116 0.01468 6.48531 H 2 0.27074 0.00000 0.72824 0.00101 0.72926 H 3 0.27686 0.00000 0.72218 0.00096 0.72314 H 4 0.27075 0.00000 0.72824 0.00101 0.72925 C 5 -0.48855 1.99946 4.47442 0.01468 6.48855 C 6 -0.35759 1.99915 4.34255 0.01589 6.35759 C 7 -0.48855 1.99946 4.47442 0.01468 6.48855 H 8 0.27376 0.00000 0.72527 0.00098 0.72624 H 9 0.26948 0.00000 0.72951 0.00101 0.73052 H 10 0.28206 0.00000 0.71681 0.00113 0.71794 H 11 0.30883 0.00000 0.68974 0.00143 0.69117 H 12 0.30883 0.00000 0.68974 0.00143 0.69117 H 13 0.28206 0.00000 0.71681 0.00113 0.71794 H 14 0.26948 0.00000 0.72951 0.00101 0.73052 H 15 0.27375 0.00000 0.72527 0.00098 0.72625 N 16 -0.28904 1.99950 5.28314 0.00641 7.28904 C 17 0.20869 1.99940 3.75873 0.03319 5.79131 N 18 -0.18624 1.99966 5.16585 0.02074 7.18624 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86767 ( 99.7549% of 54) Natural Rydberg Basis 0.13233 ( 0.2451% of 54) -------------------------------------------------------- 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( 0.72) H 4 1S( 0.73) C 5 [core]2S( 1.12)2p( 3.36)3p( 0.01) C 6 [core]2S( 1.06)2p( 3.29)3p( 0.01) C 7 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 8 1S( 0.73) H 9 1S( 0.73) H 10 1S( 0.72) H 11 1S( 0.69) H 12 1S( 0.69) H 13 1S( 0.72) H 14 1S( 0.73) H 15 1S( 0.73) N 16 [core]2S( 1.26)2p( 4.02) C 17 [core]2S( 0.84)2p( 2.92)3S( 0.01)3p( 0.02) N 18 [core]2S( 1.60)2p( 3.57)3d( 0.01) 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 53.68735 0.31265 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69129 ( 99.228% of 40) ================== ============================ Total Lewis 53.68735 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23955 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31265 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99104) BD ( 1) C 1 - H 2 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2507 -0.0239 0.8192 -0.0140 0.0068 -0.0010 -0.0076 0.0000 0.0004 -0.0186 -0.0111 ( 36.45%) 0.6037* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0113 -0.0203 0.0002 2. (1.98974) BD ( 1) C 1 - H 3 ( 63.82%) 0.7988* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2798 -0.0213 -0.4035 0.0079 -0.7019 0.0137 0.0044 0.0076 0.0159 -0.0039 0.0129 ( 36.18%) 0.6015* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0116 0.0100 0.0174 3. (1.99104) BD ( 1) C 1 - H 4 ( 63.55%) 0.7972* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2508 -0.0239 -0.4063 0.0062 0.7113 -0.0126 0.0039 -0.0066 -0.0163 -0.0044 0.0137 ( 36.45%) 0.6037* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0113 0.0104 -0.0174 4. (1.98350) BD ( 1) C 1 - N 16 ( 33.36%) 0.5776* C 1 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.8892 -0.0380 0.0105 0.0022 0.0181 0.0038 0.0008 0.0014 -0.0003 -0.0353 0.0202 ( 66.64%) 0.8163* N 16 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 0.8642 -0.0008 -0.0132 0.0021 -0.0229 0.0037 0.0009 0.0015 -0.0005 -0.0156 0.0086 5. (1.98975) BD ( 1) C 5 - H 8 ( 63.66%) 0.7979* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.3193 0.0147 -0.4223 0.0196 -0.6733 -0.0101 0.0091 0.0120 0.0160 -0.0026 0.0058 ( 36.34%) 0.6028* H 8 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0063 0.0082 0.0207 6. (1.99102) BD ( 1) C 5 - H 9 ( 63.48%) 0.7968* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2952 0.0137 0.8043 -0.0003 0.0288 -0.0241 -0.0143 -0.0016 0.0049 -0.0134 -0.0110 ( 36.52%) 0.6043* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 -0.0222 0.0036 7. (1.98996) BD ( 1) C 5 - H 10 ( 64.14%) 0.8009* C 5 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.8540 -0.0077 -0.0183 0.0126 0.0036 -0.0236 -0.0029 0.0039 0.0001 0.0190 -0.0111 ( 35.86%) 0.5989* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0231 -0.0017 0.0036 8. (1.98448) BD ( 1) C 5 - N 16 ( 33.12%) 0.5755* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2832 0.0135 0.4153 0.0199 -0.7361 -0.0312 -0.0107 0.0186 0.0273 0.0042 -0.0216 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2800 0.0006 -0.4086 0.0013 0.7077 0.0008 -0.0050 0.0079 0.0119 0.0020 -0.0084 9. (1.97039) BD ( 1) C 6 - H 11 ( 65.40%) 0.8087* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.3126 0.0061 -0.4257 0.0256 0.6774 0.0058 0.0059 -0.0085 -0.0166 -0.0028 0.0082 ( 34.60%) 0.5882* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0079 0.0091 -0.0203 10. (1.97039) BD ( 1) C 6 - H 12 ( 65.40%) 0.8087* C 6 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.3125 0.0061 0.7996 -0.0079 -0.0270 0.0250 -0.0103 0.0008 -0.0032 -0.0143 -0.0117 ( 34.60%) 0.5882* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0079 -0.0221 -0.0023 11. (1.97747) BD ( 1) C 6 - N 16 ( 35.48%) 0.5956* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.2731 -0.0136 -0.4214 -0.0136 -0.7330 -0.0236 0.0083 0.0144 0.0266 -0.0043 0.0204 ( 64.52%) 0.8033* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.3098 -0.0037 0.4057 0.0011 0.7058 0.0020 0.0055 0.0096 0.0127 -0.0016 0.0094 12. (1.98885) BD ( 1) C 6 - C 17 ( 51.35%) 0.7166* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5196 -0.0093 0.0016 0.8538 0.0035 0.0017 0.0082 0.0030 0.0142 -0.0012 -0.0021 -0.0005 0.0225 -0.0133 ( 48.65%) 0.6975* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 0.7202 0.0407 0.0020 -0.6915 0.0068 -0.0149 0.0071 -0.0259 0.0124 0.0021 0.0036 0.0008 0.0170 -0.0093 13. (1.98996) BD ( 1) C 7 - H 13 ( 64.14%) 0.8009* C 7 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.8540 -0.0077 0.0123 -0.0267 -0.0142 -0.0010 0.0048 -0.0005 0.0000 0.0191 -0.0109 ( 35.86%) 0.5988* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0231 0.0040 0.0004 14. (1.99102) BD ( 1) C 7 - H 14 ( 63.48%) 0.7968* C 7 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2950 0.0137 -0.3798 -0.0206 0.7097 -0.0124 0.0058 -0.0131 -0.0117 0.0008 0.0137 ( 36.52%) 0.6043* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 0.0143 -0.0174 15. (1.98975) BD ( 1) C 7 - H 15 ( 63.66%) 0.7979* C 7 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.3195 0.0147 -0.3694 -0.0186 -0.7036 0.0118 0.0058 0.0139 0.0111 0.0016 0.0130 ( 36.34%) 0.6028* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0063 0.0138 0.0175 16. (1.98448) BD ( 1) C 7 - N 16 ( 33.12%) 0.5755* C 7 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2831 0.0135 -0.8451 -0.0370 -0.0116 0.0014 0.0215 0.0001 -0.0010 0.0285 0.0205 ( 66.88%) 0.8178* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2799 0.0006 0.8172 0.0000 0.0030 0.0015 0.0093 -0.0004 0.0005 0.0119 0.0087 17. (1.99595) BD ( 1) C 17 - N 18 ( 42.68%) 0.6533* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.7184 0.0647 -0.0028 0.0024 -0.0048 0.0042 -0.0002 -0.0004 0.0005 0.0137 -0.0076 ( 57.32%) 0.7571* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.7374 -0.0081 -0.0160 0.0003 -0.0278 0.0005 0.0019 0.0034 0.0004 0.0520 -0.0298 18. (1.98640) BD ( 2) C 17 - N 18 ( 47.13%) 0.6865* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8666 -0.0138 -0.4982 0.0079 0.0202 -0.0116 -0.0013 0.0011 0.0019 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8651 0.0124 -0.4973 -0.0071 -0.0552 0.0317 -0.0014 0.0012 0.0021 19. (1.96827) BD ( 3) C 17 - N 18 ( 49.36%) 0.7026* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 -0.0178 0.0023 0.4978 -0.0112 0.8660 -0.0195 0.0100 0.0175 -0.0012 -0.0001 -0.0008 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.0287 -0.0017 0.4970 0.0076 0.8646 0.0133 -0.0316 -0.0550 -0.0023 0.0027 -0.0031 20. (1.99946) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99945) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99915) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99945) CR ( 1) C 7 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (1.99950) CR ( 1) N 16 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99940) CR ( 1) C 17 s(100.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0001 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99965) CR ( 1) N 18 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96784) LP ( 1) N 18 s( 54.91%)p 0.82( 45.03%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 0.6704 -0.0274 0.0037 0.0009 0.0064 0.0015 -0.0006 -0.0011 0.0004 -0.0221 0.0130 28. (0.00310) RY*( 1) C 1 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0058 -0.0008 0.0028 0.0333 0.0115 0.4742 0.0201 0.8274 0.1429 0.2495 0.0678 0.0279 0.0293 29. (0.00304) RY*( 2) C 1 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0179 0.8245 -0.0103 -0.4725 0.2565 -0.1470 -0.0481 0.0414 0.0717 30. (0.00137) RY*( 3) C 1 s( 61.05%)p 0.61( 37.07%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 0.0440 -0.6071 -0.0013 0.0057 -0.0023 0.0098 0.0045 0.0078 0.0097 0.1210 -0.0633 31. (0.00027) RY*( 4) C 1 s( 36.53%)p 1.66( 60.48%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1891 -0.0351 0.7759 0.0008 -0.0200 0.0013 -0.0346 0.0126 0.0220 0.0025 0.1488 -0.0842 32. (0.00001) RY*( 5) C 1 s( 0.07%)p99.99( 8.71%)d99.99( 91.22%) 33. (0.00002) RY*( 6) C 1 s( 0.21%)p40.23( 8.46%)d99.99( 91.33%) 34. (0.00001) RY*( 7) C 1 s( 0.08%)p 8.61( 0.70%)d99.99( 99.22%) 35. (0.00002) RY*( 8) C 1 s( 4.99%)p 0.09( 0.46%)d18.94( 94.55%) 36. (0.00001) RY*( 9) C 1 s( 1.23%)p 0.56( 0.69%)d79.80( 98.08%) 37. (0.00000) RY*(10) C 1 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 38. (0.00051) RY*( 1) H 2 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0297 0.0319 -0.0129 39. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00006) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 41. (0.00000) RY*( 4) H 2 s( 0.24%)p99.99( 99.76%) 42. (0.00046) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0208 -0.0186 -0.0324 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00005) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 45. (0.00000) RY*( 4) H 3 s( 0.23%)p99.99( 99.77%) 46. (0.00051) RY*( 1) H 4 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0297 -0.0272 0.0211 47. (0.00005) RY*( 2) H 4 s( 0.01%)p99.99( 99.99%) 48. (0.00005) RY*( 3) H 4 s( 0.01%)p99.99( 99.99%) 49. (0.00000) RY*( 4) H 4 s( 0.24%)p99.99( 99.76%) 50. (0.00309) RY*( 1) C 5 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 0.0101 0.4748 -0.0174 -0.7750 -0.0046 -0.2900 -0.0412 0.1017 -0.1474 -0.2044 -0.1147 51. (0.00283) RY*( 2) C 5 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0184 -0.7744 -0.0064 -0.3030 -0.0120 -0.4672 0.0885 -0.1489 -0.0525 0.0847 -0.2230 52. (0.00149) RY*( 3) C 5 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0155 0.1771 -0.0217 0.3162 0.0380 -0.5049 0.0343 -0.0416 -0.0658 -0.0026 0.0934 53. (0.00029) RY*( 4) C 5 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0107 -0.2385 0.0168 -0.3636 -0.0292 0.6296 0.0272 -0.0936 -0.1192 -0.0230 0.1118 54. (0.00001) RY*( 5) C 5 s( 0.20%)p 5.05( 1.02%)d99.99( 98.78%) 55. (0.00002) RY*( 6) C 5 s( 0.76%)p 4.92( 3.73%)d99.99( 95.51%) 56. (0.00002) RY*( 7) C 5 s( 2.76%)p 1.05( 2.89%)d34.19( 94.35%) 57. (0.00001) RY*( 8) C 5 s( 1.89%)p 2.42( 4.57%)d49.49( 93.54%) 58. (0.00002) RY*( 9) C 5 s( 3.53%)p 1.75( 6.17%)d25.59( 90.30%) 59. (0.00000) RY*(10) C 5 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.09%) 60. (0.00384) RY*( 1) C 6 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0281 0.8267 -0.0162 -0.4753 0.0536 -0.0308 -0.1475 0.1266 0.2193 61. (0.00324) RY*( 2) C 6 s( 0.73%)p99.99( 88.44%)d14.90( 10.83%) 0.0000 -0.0011 0.0801 0.0293 0.0027 0.9399 -0.0100 0.0127 -0.0174 0.0223 -0.1284 -0.2234 0.0219 -0.1696 0.1125 62. (0.00182) RY*( 3) C 6 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 0.0015 -0.1126 -0.0161 0.1493 -0.0279 0.2596 -0.0622 -0.1082 0.0168 0.0495 -0.0173 63. (0.00064) RY*( 4) C 6 s( 1.70%)p30.66( 51.97%)d27.34( 46.34%) 0.0000 0.0128 0.1262 -0.0294 0.0044 -0.1484 0.0027 -0.3516 0.0048 -0.6115 -0.3163 -0.5501 -0.2094 -0.0229 -0.1277 64. (0.00038) RY*( 5) C 6 s( 4.03%)p 4.68( 18.84%)d19.16( 77.13%) 0.0000 0.0063 0.2005 -0.0037 0.0131 0.0547 0.0201 -0.2300 0.0205 -0.3626 0.8088 -0.0187 0.2830 -0.1270 0.1436 65. (0.00038) RY*( 6) C 6 s( 4.24%)p 4.68( 19.86%)d17.88( 75.90%) 0.0000 0.0065 0.2059 -0.0038 0.0135 0.0562 0.0082 -0.2038 0.0283 -0.3910 -0.4018 0.6893 0.2001 -0.0529 0.2820 66. (0.00004) RY*( 7) C 6 s( 0.67%)p15.45( 10.30%)d99.99( 89.04%) 67. (0.00003) RY*( 8) C 6 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 68. (0.00001) RY*( 9) C 6 s( 3.19%)p 0.35( 1.13%)d29.99( 95.68%) 69. (0.00001) RY*(10) C 6 s( 0.28%)p29.32( 8.25%)d99.99( 91.47%) 70. (0.00309) RY*( 1) C 7 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 0.0101 0.4748 0.0048 0.1393 -0.0174 -0.8156 0.1086 0.0156 -0.2480 -0.1180 0.0350 71. (0.00283) RY*( 2) C 7 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0184 -0.7744 -0.0072 -0.2512 -0.0115 -0.4969 -0.1733 0.0015 -0.1571 0.1744 -0.0675 72. (0.00149) RY*( 3) C 7 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0035 -0.0155 0.1771 0.0438 -0.5954 0.0003 0.0192 -0.0532 0.0087 0.0367 -0.0907 -0.0591 73. (0.00029) RY*( 4) C 7 s( 37.65%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5871 0.1777 0.0107 -0.2385 -0.0337 0.7270 -0.0002 0.0026 -0.0946 -0.0237 0.0154 -0.1386 -0.0884 74. (0.00002) RY*( 5) C 7 s( 0.96%)p 4.78( 4.61%)d97.96( 94.43%) 75. (0.00001) RY*( 6) C 7 s( 0.04%)p 2.76( 0.11%)d99.99( 99.84%) 76. (0.00002) RY*( 7) C 7 s( 0.18%)p49.19( 8.70%)d99.99( 91.12%) 77. (0.00002) RY*( 8) C 7 s( 6.97%)p 0.61( 4.23%)d12.74( 88.80%) 78. (0.00001) RY*( 9) C 7 s( 0.98%)p 0.74( 0.72%)d99.84( 98.29%) 79. (0.00000) RY*(10) C 7 s( 93.55%)p 0.03( 2.37%)d 0.04( 4.08%) 80. (0.00048) RY*( 1) H 8 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0086 -0.0105 -0.0422 81. (0.00005) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 82. (0.00005) RY*( 3) H 8 s( 0.00%)p 1.00(100.00%) 83. (0.00000) RY*( 4) H 8 s( 0.25%)p99.99( 99.75%) 84. (0.00050) RY*( 1) H 9 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0039 0.0404 -0.0115 85. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 86. (0.00005) RY*( 3) H 9 s( 0.00%)p 1.00(100.00%) 87. (0.00000) RY*( 4) H 9 s( 0.23%)p99.99( 99.77%) 88. (0.00062) RY*( 1) H 10 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0061 -0.0040 -0.0409 89. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 90. (0.00006) RY*( 3) H 10 s( 0.14%)p99.99( 99.86%) 91. (0.00001) RY*( 4) H 10 s( 0.09%)p99.99( 99.91%) 92. (0.00094) RY*( 1) H 11 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1182 -0.0421 0.0672 93. (0.00005) RY*( 2) H 11 s( 1.71%)p57.61( 98.29%) 94. (0.00005) RY*( 3) H 11 s( 0.08%)p99.99( 99.92%) 95. (0.00001) RY*( 4) H 11 s( 0.29%)p99.99( 99.71%) 96. (0.00094) RY*( 1) H 12 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1182 0.0793 -0.0026 97. (0.00005) RY*( 2) H 12 s( 1.77%)p55.52( 98.23%) 98. (0.00005) RY*( 3) H 12 s( 0.02%)p99.99( 99.98%) 99. (0.00001) RY*( 4) H 12 s( 0.29%)p99.99( 99.71%) 100. (0.00062) RY*( 1) H 13 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0061 -0.0333 -0.0240 101. (0.00006) RY*( 2) H 13 s( 0.09%)p99.99( 99.91%) 102. (0.00005) RY*( 3) H 13 s( 0.05%)p99.99( 99.95%) 103. (0.00001) RY*( 4) H 13 s( 0.09%)p99.99( 99.91%) 104. (0.00050) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0039 -0.0303 0.0291 105. (0.00005) RY*( 2) H 14 s( 0.00%)p 1.00(100.00%) 106. (0.00005) RY*( 3) H 14 s( 0.00%)p 1.00(100.00%) 107. (0.00000) RY*( 4) H 14 s( 0.23%)p99.99( 99.77%) 108. (0.00048) RY*( 1) H 15 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0085 -0.0312 -0.0303 109. (0.00005) RY*( 2) H 15 s( 0.00%)p 1.00(100.00%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.25%)p99.99( 99.75%) 112. (0.00075) RY*( 1) N 16 s( 71.49%)p 0.10( 7.02%)d 0.30( 21.49%) 0.0000 0.0011 0.8455 -0.0029 0.0035 -0.2613 0.0020 0.0429 0.0022 -0.0072 -0.1846 -0.3989 0.1100 0.0810 -0.0551 113. (0.00075) RY*( 2) N 16 s( 0.50%)p47.36( 23.72%)d99.99( 75.78%) 0.0000 0.0001 0.0708 -0.0002 0.0003 -0.0219 -0.0059 -0.4212 0.0037 0.2436 -0.4199 0.1990 -0.3638 0.3269 0.5501 114. (0.00068) RY*( 3) N 16 s( 14.53%)p 0.02( 0.23%)d 5.87( 85.24%) 0.0000 0.0008 0.3805 0.0225 -0.0028 0.0457 0.0034 -0.0063 0.0059 -0.0109 0.2630 0.4574 -0.6488 -0.2769 -0.2763 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.04%)d 8.96( 89.96%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 -0.0141 -0.2743 0.0081 0.1578 0.7656 -0.4399 -0.1741 0.1499 0.2593 116. (0.00061) RY*( 5) N 16 s( 5.14%)p 7.61( 39.11%)d10.85( 55.75%) 0.0000 0.0008 0.2237 -0.0363 0.0149 0.5758 -0.0031 -0.1213 -0.0055 -0.2112 0.1382 0.2411 0.2244 0.6218 -0.2081 117. (0.00057) RY*( 6) N 16 s( 6.31%)p 0.42( 2.64%)d14.42( 91.05%) 0.0000 0.0000 0.2504 0.0209 -0.0107 -0.1495 -0.0093 0.0299 -0.0162 0.0519 0.3004 0.5230 0.5183 -0.2237 0.4775 118. (0.00040) RY*( 7) N 16 s( 1.67%)p32.13( 53.54%)d26.87( 44.79%) 0.0000 0.0003 0.1158 -0.0570 -0.0088 0.5860 0.0033 -0.2184 0.0058 -0.3798 -0.1392 -0.2423 -0.0121 -0.5301 0.2978 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.16%)d 0.51( 33.84%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0006 -0.0080 0.7056 0.0046 -0.4045 0.0558 -0.0323 -0.2909 0.2496 0.4328 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.21%)d 2.02( 1.86%) 0.0000 0.0031 0.0955 0.0096 -0.0038 0.4788 -0.0002 0.4287 -0.0003 0.7477 -0.0458 -0.0793 0.0113 -0.0842 0.0552 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01850) RY*( 1) C 17 s( 17.98%)p 4.53( 81.39%)d 0.03( 0.63%) 0.0000 0.0440 0.4154 -0.0725 0.0628 -0.8998 0.0039 -0.0082 0.0067 -0.0142 0.0069 0.0119 0.0009 0.0678 -0.0385 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0205 0.8011 -0.0118 -0.4605 -0.3293 0.1893 0.0180 -0.0155 -0.0268 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.25( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0734 0.0215 0.1551 0.0154 0.4370 0.0268 0.7603 -0.1126 -0.1959 -0.0324 0.0249 -0.0361 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.73%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 0.0324 0.3287 -0.0004 -0.1640 -0.0007 -0.2852 0.1552 0.2699 0.0461 -0.0618 0.0667 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.12%) 127. (0.00002) RY*( 6) C 17 s( 1.49%)p 9.54( 14.25%)d56.41( 84.25%) 128. (0.00002) RY*( 7) C 17 s( 6.37%)p 2.10( 13.41%)d12.59( 80.22%) 129. (0.00002) RY*( 8) C 17 s( 19.44%)p 0.01( 0.14%)d 4.14( 80.42%) 130. (0.00002) RY*( 9) C 17 s( 4.66%)p 0.07( 0.31%)d20.39( 95.03%) 131. (0.00000) RY*(10) C 17 s( 0.48%)p 0.10( 0.05%)d99.99( 99.48%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.08%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 -0.0363 0.5008 0.0005 -0.0680 0.0010 -0.1182 -0.0226 -0.0392 0.0002 -0.0714 0.0414 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.54%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 -0.0034 -0.7487 -0.0004 -0.1167 -0.0008 -0.2031 -0.0243 -0.0422 0.0046 0.3582 -0.2037 134. (0.00001) RY*( 3) N 18 s( 1.88%)p46.95( 88.04%)d 5.38( 10.08%) 135. (0.00002) RY*( 4) N 18 s( 4.84%)p17.17( 83.11%)d 2.49( 12.05%) 136. (0.00000) RY*( 5) N 18 s( 96.07%)p 0.04( 3.86%)d 0.00( 0.07%) 137. (0.00000) RY*( 6) N 18 s( 0.02%)p99.99( 9.67%)d99.99( 90.31%) 138. (0.00000) RY*( 7) N 18 s( 0.07%)p75.28( 5.12%)d99.99( 94.82%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.11%)d99.99( 99.88%) 140. (0.00000) RY*( 9) N 18 s( 2.95%)p 6.09( 17.99%)d26.79( 79.06%) 141. (0.00000) RY*(10) N 18 s( 0.82%)p 5.89( 4.81%)d99.99( 94.38%) 142. (0.00470) BD*( 1) C 1 - H 2 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2507 0.0239 -0.8192 0.0140 -0.0068 0.0010 0.0076 0.0000 -0.0004 0.0186 0.0111 ( 63.55%) -0.7972* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0113 0.0203 -0.0002 143. (0.00406) BD*( 1) C 1 - H 3 ( 36.18%) 0.6015* C 1 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2798 0.0213 0.4035 -0.0079 0.7019 -0.0137 -0.0044 -0.0076 -0.0159 0.0039 -0.0129 ( 63.82%) -0.7988* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0116 -0.0100 -0.0174 144. (0.00470) BD*( 1) C 1 - H 4 ( 36.45%) 0.6037* C 1 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2508 0.0239 0.4063 -0.0062 -0.7113 0.0126 -0.0039 0.0066 0.0163 0.0044 -0.0137 ( 63.55%) -0.7972* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0113 -0.0104 0.0174 145. (0.01630) BD*( 1) C 1 - N 16 ( 66.64%) 0.8163* C 1 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) -0.0003 -0.4529 0.0236 -0.0025 -0.8892 -0.0380 0.0105 0.0022 0.0181 0.0038 0.0008 0.0014 -0.0003 -0.0353 0.0202 ( 33.36%) -0.5776* N 16 s( 25.21%)p 2.96( 74.75%)d 0.00( 0.03%) 0.0000 -0.5021 -0.0001 0.0000 0.8642 -0.0008 -0.0132 0.0021 -0.0229 0.0037 0.0009 0.0015 -0.0005 -0.0156 0.0086 146. (0.00412) BD*( 1) C 5 - H 8 ( 36.34%) 0.6028* C 5 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.3193 -0.0147 0.4223 -0.0196 0.6733 0.0101 -0.0091 -0.0120 -0.0160 0.0026 -0.0058 ( 63.66%) -0.7979* H 8 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0063 -0.0082 -0.0207 147. (0.00443) BD*( 1) C 5 - H 9 ( 36.52%) 0.6043* C 5 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2952 -0.0137 -0.8043 0.0003 -0.0288 0.0241 0.0143 0.0016 -0.0049 0.0134 0.0110 ( 63.48%) -0.7968* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 0.0222 -0.0036 148. (0.00555) BD*( 1) C 5 - H 10 ( 35.86%) 0.5989* C 5 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.8540 0.0077 0.0183 -0.0126 -0.0036 0.0236 0.0029 -0.0039 -0.0001 -0.0190 0.0111 ( 64.14%) -0.8009* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0231 0.0017 -0.0036 149. (0.01787) BD*( 1) C 5 - N 16 ( 66.88%) 0.8178* C 5 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2832 0.0135 0.4153 0.0199 -0.7361 -0.0312 -0.0107 0.0186 0.0273 0.0042 -0.0216 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2800 0.0006 -0.4086 0.0013 0.7077 0.0008 -0.0050 0.0079 0.0119 0.0020 -0.0084 150. (0.01270) BD*( 1) C 6 - H 11 ( 34.60%) 0.5882* C 6 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.3126 -0.0061 0.4257 -0.0256 -0.6774 -0.0058 -0.0059 0.0085 0.0166 0.0028 -0.0082 ( 65.40%) -0.8087* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0079 -0.0091 0.0203 151. (0.01270) BD*( 1) C 6 - H 12 ( 34.60%) 0.5882* C 6 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.3125 -0.0061 -0.7996 0.0079 0.0270 -0.0250 0.0103 -0.0008 0.0032 0.0143 0.0117 ( 65.40%) -0.8087* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0079 0.0221 0.0023 152. (0.04331) BD*( 1) C 6 - N 16 ( 64.52%) 0.8033* C 6 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.2731 -0.0136 -0.4214 -0.0136 -0.7330 -0.0236 0.0083 0.0144 0.0266 -0.0043 0.0204 ( 35.48%) -0.5956* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.3098 -0.0037 0.4057 0.0011 0.7058 0.0020 0.0055 0.0096 0.0127 -0.0016 0.0094 153. (0.02336) BD*( 1) C 6 - C 17 ( 48.65%) 0.6975* C 6 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5196 0.0093 -0.0016 -0.8538 -0.0035 -0.0017 -0.0082 -0.0030 -0.0142 0.0012 0.0021 0.0005 -0.0225 0.0133 ( 51.35%) -0.7166* C 17 s( 52.03%)p 0.92( 47.93%)d 0.00( 0.04%) 0.0000 -0.7202 -0.0407 -0.0020 0.6915 -0.0068 0.0149 -0.0071 0.0259 -0.0124 -0.0021 -0.0036 -0.0008 -0.0170 0.0093 154. (0.00555) BD*( 1) C 7 - H 13 ( 35.86%) 0.5988* C 7 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.8540 0.0077 -0.0123 0.0267 0.0142 0.0010 -0.0048 0.0005 0.0000 -0.0191 0.0109 ( 64.14%) -0.8009* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0231 -0.0040 -0.0004 155. (0.00443) BD*( 1) C 7 - H 14 ( 36.52%) 0.6043* C 7 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2950 -0.0137 0.3798 0.0206 -0.7097 0.0124 -0.0058 0.0131 0.0117 -0.0008 -0.0137 ( 63.48%) -0.7968* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 -0.0143 0.0174 156. (0.00412) BD*( 1) C 7 - H 15 ( 36.34%) 0.6028* C 7 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.3195 -0.0147 0.3694 0.0186 0.7036 -0.0118 -0.0058 -0.0139 -0.0111 -0.0016 -0.0130 ( 63.66%) -0.7979* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0063 -0.0138 -0.0175 157. (0.01787) BD*( 1) C 7 - N 16 ( 66.88%) 0.8178* C 7 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2831 0.0135 -0.8451 -0.0370 -0.0116 0.0014 0.0215 0.0001 -0.0010 0.0285 0.0205 ( 33.12%) -0.5755* N 16 s( 25.35%)p 2.94( 74.62%)d 0.00( 0.03%) 0.0000 -0.5035 0.0013 0.0001 -0.2799 0.0006 0.8172 0.0000 0.0030 0.0015 0.0093 -0.0004 0.0005 0.0119 0.0087 158. (0.00989) BD*( 1) C 17 - N 18 ( 57.32%) 0.7571* C 17 s( 47.95%)p 1.09( 52.03%)d 0.00( 0.02%) -0.0002 0.6910 -0.0450 -0.0044 0.7184 0.0647 -0.0028 0.0024 -0.0048 0.0042 -0.0002 -0.0004 0.0005 0.0137 -0.0076 ( 42.68%) -0.6533* N 18 s( 45.15%)p 1.21( 54.49%)d 0.01( 0.36%) 0.0000 0.6707 -0.0407 0.0003 -0.7374 -0.0081 -0.0160 0.0003 -0.0278 0.0005 0.0019 0.0034 0.0004 0.0520 -0.0298 159. (0.02867) BD*( 2) C 17 - N 18 ( 52.87%) 0.7271* C 17 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8666 -0.0138 -0.4982 0.0079 0.0202 -0.0116 -0.0013 0.0011 0.0019 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8651 0.0124 -0.4973 -0.0071 -0.0552 0.0317 -0.0014 0.0012 0.0021 160. (0.01520) BD*( 3) C 17 - N 18 ( 50.64%) 0.7116* C 17 s( 0.09%)p99.99( 99.87%)d 0.45( 0.04%) -0.0001 0.0255 -0.0157 -0.0026 -0.0178 0.0023 0.4978 -0.0112 0.8660 -0.0195 0.0100 0.0175 -0.0012 -0.0001 -0.0008 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.40( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.0287 -0.0017 0.4970 0.0076 0.8646 0.0133 -0.0316 -0.0550 -0.0023 0.0027 -0.0031 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 ======================================================================================== 11. BD ( 1) C 6 - N 16 144.7 234.4 145.5 236.6 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 89.2 0.5 90.0 0.0 1.0 92.1 181.2 1.5 18. BD ( 2) C 17 - N 18 89.2 0.5 119.9 90.0 90.0 119.9 90.0 90.0 19. BD ( 3) C 17 - N 18 89.2 0.5 29.9 91.8 90.0 29.9 93.4 89.2 27. LP ( 1) N 18 -- -- 89.3 0.4 -- -- -- -- 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 /157. BD*( 1) C 7 - N 16 2.55 0.77 0.040 2. BD ( 1) C 1 - H 3 /152. BD*( 1) C 6 - N 16 2.64 0.74 0.040 3. BD ( 1) C 1 - H 4 /149. BD*( 1) C 5 - N 16 2.55 0.77 0.040 4. BD ( 1) C 1 - N 16 / 51. RY*( 2) C 5 0.82 1.60 0.032 4. BD ( 1) C 1 - N 16 / 61. RY*( 2) C 6 1.13 1.57 0.038 4. BD ( 1) C 1 - N 16 / 71. RY*( 2) C 7 0.82 1.60 0.032 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 5 - H 10 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /149. BD*( 1) C 5 - N 16 0.68 0.97 0.023 4. BD ( 1) C 1 - N 16 /152. BD*( 1) C 6 - N 16 0.71 0.94 0.023 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 6 - C 17 1.59 1.18 0.039 4. BD ( 1) C 1 - N 16 /154. BD*( 1) C 7 - H 13 1.05 1.20 0.032 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 7 - N 16 0.68 0.97 0.023 5. BD ( 1) C 5 - H 8 /152. BD*( 1) C 6 - N 16 3.00 0.74 0.042 6. BD ( 1) C 5 - H 9 /157. BD*( 1) C 7 - N 16 2.59 0.77 0.040 7. BD ( 1) C 5 - H 10 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 8. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.95 1.60 0.035 8. BD ( 1) C 5 - N 16 / 60. RY*( 1) C 6 1.22 1.81 0.042 8. BD ( 1) C 5 - N 16 / 70. RY*( 1) C 7 1.27 1.59 0.040 8. BD ( 1) C 5 - N 16 /144. BD*( 1) C 1 - H 4 1.06 1.18 0.032 8. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 8. BD ( 1) C 5 - N 16 /150. BD*( 1) C 6 - H 11 0.99 1.17 0.030 8. BD ( 1) C 5 - N 16 /152. BD*( 1) C 6 - N 16 0.56 0.94 0.021 8. BD ( 1) C 5 - N 16 /155. BD*( 1) C 7 - H 14 1.01 1.19 0.031 8. BD ( 1) C 5 - N 16 /157. BD*( 1) C 7 - N 16 0.64 0.96 0.022 9. BD ( 1) C 6 - H 11 /123. RY*( 2) C 17 1.12 1.45 0.036 9. BD ( 1) C 6 - H 11 /149. BD*( 1) C 5 - N 16 2.64 0.78 0.041 9. BD ( 1) C 6 - H 11 /153. BD*( 1) C 6 - C 17 0.97 0.99 0.028 9. BD ( 1) C 6 - H 11 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 9. BD ( 1) C 6 - H 11 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 9. BD ( 1) C 6 - H 11 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 10. BD ( 1) C 6 - H 12 /123. RY*( 2) C 17 1.12 1.45 0.036 10. BD ( 1) C 6 - H 12 /153. BD*( 1) C 6 - C 17 0.97 0.99 0.028 10. BD ( 1) C 6 - H 12 /157. BD*( 1) C 7 - N 16 2.64 0.78 0.041 10. BD ( 1) C 6 - H 12 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 10. BD ( 1) C 6 - H 12 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 10. BD ( 1) C 6 - H 12 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 11. BD ( 1) C 6 - N 16 / 28. RY*( 1) C 1 1.30 1.60 0.041 11. BD ( 1) C 6 - N 16 / 51. RY*( 2) C 5 0.86 1.60 0.033 11. BD ( 1) C 6 - N 16 / 71. RY*( 2) C 7 0.86 1.60 0.033 11. BD ( 1) C 6 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 11. BD ( 1) C 6 - N 16 /143. BD*( 1) C 1 - H 3 0.97 1.19 0.031 11. BD ( 1) C 6 - N 16 /146. BD*( 1) C 5 - H 8 0.95 1.19 0.030 11. BD ( 1) C 6 - N 16 /149. BD*( 1) C 5 - N 16 0.53 0.97 0.020 11. BD ( 1) C 6 - N 16 /156. BD*( 1) C 7 - H 15 0.95 1.19 0.030 11. BD ( 1) C 6 - N 16 /157. BD*( 1) C 7 - N 16 0.53 0.97 0.020 11. BD ( 1) C 6 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 11. BD ( 1) C 6 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 12. BD ( 1) C 6 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 12. BD ( 1) C 6 - C 17 /145. BD*( 1) C 1 - N 16 1.53 0.96 0.034 12. BD ( 1) C 6 - C 17 /150. BD*( 1) C 6 - H 11 0.61 1.16 0.024 12. BD ( 1) C 6 - C 17 /151. BD*( 1) C 6 - H 12 0.61 1.16 0.024 12. BD ( 1) C 6 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 13. BD ( 1) C 7 - H 13 /145. BD*( 1) C 1 - N 16 2.58 0.76 0.040 14. BD ( 1) C 7 - H 14 /149. BD*( 1) C 5 - N 16 2.59 0.77 0.040 15. BD ( 1) C 7 - H 15 /152. BD*( 1) C 6 - N 16 3.00 0.74 0.042 16. BD ( 1) C 7 - N 16 / 29. RY*( 2) C 1 0.95 1.60 0.035 16. BD ( 1) C 7 - N 16 / 50. RY*( 1) C 5 1.27 1.59 0.040 16. BD ( 1) C 7 - N 16 / 60. RY*( 1) C 6 1.22 1.81 0.042 16. BD ( 1) C 7 - N 16 /142. BD*( 1) C 1 - H 2 1.06 1.18 0.032 16. BD ( 1) C 7 - N 16 /145. BD*( 1) C 1 - N 16 0.71 0.96 0.023 16. BD ( 1) C 7 - N 16 /147. BD*( 1) C 5 - H 9 1.01 1.19 0.031 16. BD ( 1) C 7 - N 16 /149. BD*( 1) C 5 - N 16 0.64 0.96 0.022 16. BD ( 1) C 7 - N 16 /151. BD*( 1) C 6 - H 12 0.99 1.17 0.030 16. BD ( 1) C 7 - N 16 /152. BD*( 1) C 6 - N 16 0.56 0.94 0.021 17. BD ( 1) C 17 - N 18 / 62. RY*( 3) C 6 0.54 2.41 0.032 17. BD ( 1) C 17 - N 18 /122. RY*( 1) C 17 1.17 1.74 0.040 17. BD ( 1) C 17 - N 18 /153. BD*( 1) C 6 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /150. BD*( 1) C 6 - H 11 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /151. BD*( 1) C 6 - H 12 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 63. RY*( 4) C 6 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /150. BD*( 1) C 6 - H 11 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /151. BD*( 1) C 6 - H 12 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /152. BD*( 1) C 6 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.77 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.55 10.76 0.069 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.54 10.77 0.068 21. CR ( 1) C 5 / 80. RY*( 1) H 8 0.54 10.76 0.068 21. CR ( 1) C 5 / 84. RY*( 1) H 9 0.53 10.76 0.068 21. CR ( 1) C 5 / 88. RY*( 1) H 10 0.62 10.81 0.073 22. CR ( 1) C 6 / 92. RY*( 1) H 11 0.56 10.82 0.069 22. CR ( 1) C 6 / 96. RY*( 1) H 12 0.56 10.82 0.069 22. CR ( 1) C 6 /120. RY*( 9) N 16 0.74 11.12 0.081 22. CR ( 1) C 6 /122. RY*( 1) C 17 1.23 10.86 0.104 22. CR ( 1) C 6 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 23. CR ( 1) C 7 /100. RY*( 1) H 13 0.62 10.81 0.073 23. CR ( 1) C 7 /104. RY*( 1) H 14 0.53 10.76 0.068 23. CR ( 1) C 7 /108. RY*( 1) H 15 0.54 10.76 0.068 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.76 15.43 0.097 24. CR ( 1) N 16 / 52. RY*( 3) C 5 0.78 15.39 0.098 24. CR ( 1) N 16 / 72. RY*( 3) C 7 0.78 15.39 0.098 25. CR ( 1) C 17 / 61. RY*( 2) C 6 1.10 10.92 0.098 25. CR ( 1) C 17 /132. RY*( 1) N 18 0.91 11.82 0.093 25. CR ( 1) C 17 /133. RY*( 2) N 18 0.85 11.40 0.088 25. CR ( 1) C 17 /158. BD*( 1) C 17 - N 18 0.74 10.99 0.081 26. CR ( 1) N 18 /122. RY*( 1) C 17 6.68 14.77 0.282 26. CR ( 1) N 18 /153. BD*( 1) C 6 - C 17 4.76 14.50 0.236 27. LP ( 1) N 18 /122. RY*( 1) C 17 16.69 1.20 0.127 27. LP ( 1) N 18 /126. RY*( 5) C 17 0.81 4.49 0.054 27. LP ( 1) N 18 /153. BD*( 1) C 6 - C 17 12.71 0.94 0.098 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.99104 -0.72680 157(v) 2. BD ( 1) C 1 - H 3 1.98974 -0.72525 152(v) 3. BD ( 1) C 1 - H 4 1.99104 -0.72679 149(v) 4. BD ( 1) C 1 - N 16 1.98350 -0.92281 153(v),61(v),154(v),148(v) 51(v),71(v),152(g),149(g) 157(g) 5. BD ( 1) C 5 - H 8 1.98975 -0.72135 152(v) 6. BD ( 1) C 5 - H 9 1.99102 -0.72199 157(v) 7. BD ( 1) C 5 - H 10 1.98996 -0.72016 145(v) 8. BD ( 1) C 5 - N 16 1.98448 -0.92015 70(v),60(v),144(v),155(v) 150(v),29(v),145(g),157(g) 152(g) 9. BD ( 1) C 6 - H 11 1.97039 -0.74003 159(v),158(v),149(v),123(v) 160(v),153(g) 10. BD ( 1) C 6 - H 12 1.97039 -0.74003 159(v),158(v),157(v),123(v) 160(v),153(g) 11. BD ( 1) C 6 - N 16 1.97747 -0.92416 160(v),158(v),28(v),143(v) 146(v),156(v),51(v),71(v) 124(v),149(g),157(g) 12. BD ( 1) C 6 - C 17 1.98885 -0.91560 158(g),132(v),145(v),150(g) 151(g) 13. BD ( 1) C 7 - H 13 1.98996 -0.72015 145(v) 14. BD ( 1) C 7 - H 14 1.99102 -0.72199 149(v) 15. BD ( 1) C 7 - H 15 1.98975 -0.72135 152(v) 16. BD ( 1) C 7 - N 16 1.98448 -0.92015 50(v),60(v),142(v),147(v) 151(v),29(v),145(g),149(g) 152(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21720 153(g),122(g),62(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50921 151(v),150(v) 19. BD ( 3) C 17 - N 18 1.96827 -0.50995 152(v),150(v),151(v),63(v) 20. CR ( 1) C 1 1.99946 -10.30706 42(v),38(v),46(v) 21. CR ( 1) C 5 1.99945 -10.30162 88(v),80(v),84(v) 22. CR ( 1) C 6 1.99915 -10.34250 158(v),122(v),120(v),92(v) 96(v) 23. CR ( 1) C 7 1.99945 -10.30162 100(v),108(v),104(v) 24. CR ( 1) N 16 1.99950 -14.50021 52(v),72(v),30(v) 25. CR ( 1) C 17 1.99940 -10.27372 61(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25137 122(v),153(v) 27. LP ( 1) N 18 1.96784 -0.68177 122(v),153(v),126(v) 28. RY*( 1) C 1 0.00310 0.67163 29. RY*( 2) C 1 0.00304 0.67764 30. RY*( 3) C 1 0.00137 0.93127 31. RY*( 4) C 1 0.00027 0.82953 32. RY*( 5) C 1 0.00001 1.87267 33. RY*( 6) C 1 0.00002 1.87919 34. RY*( 7) C 1 0.00001 2.13500 35. RY*( 8) C 1 0.00002 2.11481 36. RY*( 9) C 1 0.00001 2.12063 37. RY*( 10) C 1 0.00000 3.86304 38. RY*( 1) H 2 0.00051 0.46156 39. RY*( 2) H 2 0.00005 2.14655 40. RY*( 3) H 2 0.00006 2.15919 41. RY*( 4) H 2 0.00000 2.75748 42. RY*( 1) H 3 0.00046 0.45757 43. RY*( 2) H 3 0.00005 2.15487 44. RY*( 3) H 3 0.00005 2.15880 45. RY*( 4) H 3 0.00000 2.76452 46. RY*( 1) H 4 0.00051 0.46155 47. RY*( 2) H 4 0.00005 2.14985 48. RY*( 3) H 4 0.00005 2.15588 49. RY*( 4) H 4 0.00000 2.75746 50. RY*( 1) C 5 0.00309 0.66729 51. RY*( 2) C 5 0.00283 0.67228 52. RY*( 3) C 5 0.00149 0.89008 53. RY*( 4) C 5 0.00029 0.83127 54. RY*( 5) C 5 0.00001 1.99142 55. RY*( 6) C 5 0.00002 1.92354 56. RY*( 7) C 5 0.00002 2.03419 57. RY*( 8) C 5 0.00001 2.21254 58. RY*( 9) C 5 0.00002 2.03507 59. RY*( 10) C 5 0.00000 3.83409 60. RY*( 1) C 6 0.00384 0.88527 61. RY*( 2) C 6 0.00324 0.64940 62. RY*( 3) C 6 0.00182 1.19153 63. RY*( 4) C 6 0.00064 1.18580 64. RY*( 5) C 6 0.00038 1.64688 65. RY*( 6) C 6 0.00038 1.63074 66. RY*( 7) C 6 0.00004 1.99907 67. RY*( 8) C 6 0.00003 4.09635 68. RY*( 9) C 6 0.00001 1.99020 69. RY*( 10) C 6 0.00001 1.97797 70. RY*( 1) C 7 0.00309 0.66729 71. RY*( 2) C 7 0.00283 0.67229 72. RY*( 3) C 7 0.00149 0.89004 73. RY*( 4) C 7 0.00029 0.83130 74. RY*( 5) C 7 0.00002 1.88332 75. RY*( 6) C 7 0.00001 2.03066 76. RY*( 7) C 7 0.00002 1.98461 77. RY*( 8) C 7 0.00002 2.17779 78. RY*( 9) C 7 0.00001 2.12034 79. RY*( 10) C 7 0.00000 3.83413 80. RY*( 1) H 8 0.00048 0.46249 81. RY*( 2) H 8 0.00005 2.16440 82. RY*( 3) H 8 0.00005 2.14819 83. RY*( 4) H 8 0.00000 2.76651 84. RY*( 1) H 9 0.00050 0.46296 85. RY*( 2) H 9 0.00005 2.16285 86. RY*( 3) H 9 0.00005 2.14793 87. RY*( 4) H 9 0.00000 2.76596 88. RY*( 1) H 10 0.00062 0.50558 89. RY*( 2) H 10 0.00005 2.16393 90. RY*( 3) H 10 0.00006 2.18672 91. RY*( 4) H 10 0.00001 2.75521 92. RY*( 1) H 11 0.00094 0.47824 93. RY*( 2) H 11 0.00005 2.15878 94. RY*( 3) H 11 0.00005 2.19139 95. RY*( 4) H 11 0.00001 2.74346 96. RY*( 1) H 12 0.00094 0.47824 97. RY*( 2) H 12 0.00005 2.16028 98. RY*( 3) H 12 0.00005 2.18990 99. RY*( 4) H 12 0.00001 2.74346 100. RY*( 1) H 13 0.00062 0.50556 101. RY*( 2) H 13 0.00006 2.18174 102. RY*( 3) H 13 0.00005 2.16886 103. RY*( 4) H 13 0.00001 2.75522 104. RY*( 1) H 14 0.00050 0.46295 105. RY*( 2) H 14 0.00005 2.16236 106. RY*( 3) H 14 0.00005 2.14843 107. RY*( 4) H 14 0.00000 2.76598 108. RY*( 1) H 15 0.00048 0.46249 109. RY*( 2) H 15 0.00005 2.16497 110. RY*( 3) H 15 0.00005 2.14762 111. RY*( 4) H 15 0.00000 2.76652 112. RY*( 1) N 16 0.00075 1.51335 113. RY*( 2) N 16 0.00075 1.57163 114. RY*( 3) N 16 0.00068 1.71949 115. RY*( 4) N 16 0.00065 1.94760 116. RY*( 5) N 16 0.00061 1.72954 117. RY*( 6) N 16 0.00057 2.03468 118. RY*( 7) N 16 0.00040 1.26577 119. RY*( 8) N 16 0.00022 1.12441 120. RY*( 9) N 16 0.00021 0.77739 121. RY*( 10) N 16 0.00001 3.81911 122. RY*( 1) C 17 0.01850 0.52129 123. RY*( 2) C 17 0.00266 0.70687 124. RY*( 3) C 17 0.00211 0.69736 125. RY*( 4) C 17 0.00086 0.93530 126. RY*( 5) C 17 0.00009 3.80477 127. RY*( 6) C 17 0.00002 2.00219 128. RY*( 7) C 17 0.00002 2.01477 129. RY*( 8) C 17 0.00002 2.50242 130. RY*( 9) C 17 0.00002 1.85137 131. RY*( 10) C 17 0.00000 1.61526 132. RY*( 1) N 18 0.00222 1.54144 133. RY*( 2) N 18 0.00016 1.12184 134. RY*( 3) N 18 0.00001 0.85008 135. RY*( 4) N 18 0.00002 0.97562 136. RY*( 5) N 18 0.00000 3.82148 137. RY*( 6) N 18 0.00000 1.56518 138. RY*( 7) N 18 0.00000 1.62799 139. RY*( 8) N 18 0.00000 1.57782 140. RY*( 9) N 18 0.00000 1.84337 141. RY*( 10) N 18 0.00000 1.64789 142. BD*( 1) C 1 - H 2 0.00470 0.26294 143. BD*( 1) C 1 - H 3 0.00406 0.26671 144. BD*( 1) C 1 - H 4 0.00470 0.26293 145. BD*( 1) C 1 - N 16 0.01630 0.04340 146. BD*( 1) C 5 - H 8 0.00412 0.26945 147. BD*( 1) C 5 - H 9 0.00443 0.26685 148. BD*( 1) C 5 - H 10 0.00555 0.27686 149. BD*( 1) C 5 - N 16 0.01787 0.04443 150. BD*( 1) C 6 - H 11 0.01270 0.24914 151. BD*( 1) C 6 - H 12 0.01270 0.24913 152. BD*( 1) C 6 - N 16 0.04331 0.01931 153. BD*( 1) C 6 - C 17 0.02336 0.25339 154. BD*( 1) C 7 - H 13 0.00555 0.27686 155. BD*( 1) C 7 - H 14 0.00443 0.26686 156. BD*( 1) C 7 - H 15 0.00412 0.26946 157. BD*( 1) C 7 - N 16 0.01787 0.04443 158. BD*( 1) C 17 - N 18 0.00989 0.71768 159. BD*( 2) C 17 - N 18 0.02867 -0.07050 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23955 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-34-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\02-M ar-2014\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9\\Title Card Required\\1,1\C,0,-2.881015,-0. 100556,0.023652\H,0,-3.222274,0.935023,0.02935\H,0,-3.255674,-0.610502 ,-0.863507\H,0,-3.222431,-0.616747,0.921383\C,0,-0.885375,0.589078,-1. 259452\C,0,-0.857572,0.594203,1.232386\C,0,-0.885466,-1.556561,-0.0260 22\H,0,-1.281434,0.064759,-2.128791\H,0,-1.250526,1.616452,-1.243002\H ,0,0.204095,0.575586,-1.275046\H,0,-1.256718,0.071226,2.10588\H,0,-1.2 56623,1.612252,1.219937\H,0,0.204003,-1.563363,-0.045813\H,0,-1.25043, -2.05922,0.870205\H,0,-1.281788,-2.043994,-0.916444\N,0,-1.370029,-0.1 2234,-0.014094\C,0,0.601326,0.620919,1.278997\N,0,1.760772,0.630565,1. 295859\\Version=ES64L-G09RevD.01\HF=-306.3937617\RMSD=5.558e-10\Dipole =-2.152714,-0.3555821,-0.6187204\Quadrupole=2.6496218,-1.3249315,-1.32 46904,-0.5178743,-2.2719064,0.0826739\PG=C01 [X(C5H11N2)]\\@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 3 minutes 20.2 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 18:05:15 2014.