Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80025/Gau-31519.inp" -scrdir="/home/scan-user-1/run/80025/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31520. 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 13-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5412762.cx1b/rwf ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------------------------ [N(CH3)3(CH2CN)]+ NBO analysis ------------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.33327 1.38473 1.23509 H -0.06668 2.40239 1.21901 H -0.06821 0.86334 2.10846 C 0.31222 -0.76856 -0.0195 H -0.05573 -1.2709 0.8757 H -0.07973 -1.25781 -0.91089 H 1.40175 -0.77371 -0.03478 C -1.68551 0.68503 0.02185 H -2.02749 1.72038 0.02426 H -2.05682 0.17266 -0.86529 H -2.02855 0.17034 0.91979 C 0.31289 1.37508 -1.25656 H 1.40243 1.36312 -1.26912 H -0.08021 0.84901 -2.12616 H -0.05365 2.40204 -1.24243 N -0.1744 0.66499 -0.01151 C 1.79201 1.41317 1.28613 N 2.95139 1.42398 1.30625 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.333267 1.384729 1.235093 2 1 0 -0.066677 2.402392 1.219009 3 1 0 -0.068214 0.863341 2.108459 4 6 0 0.312217 -0.768556 -0.019497 5 1 0 -0.055731 -1.270900 0.875701 6 1 0 -0.079731 -1.257807 -0.910885 7 1 0 1.401745 -0.773713 -0.034780 8 6 0 -1.685505 0.685032 0.021846 9 1 0 -2.027492 1.720379 0.024256 10 1 0 -2.056817 0.172655 -0.865294 11 1 0 -2.028554 0.170335 0.919793 12 6 0 0.312885 1.375084 -1.256563 13 1 0 1.402429 1.363117 -1.269124 14 1 0 -0.080212 0.849005 -2.126162 15 1 0 -0.053652 2.402038 -1.242429 16 7 0 -0.174399 0.664992 -0.011512 17 6 0 1.792008 1.413171 1.286131 18 7 0 2.951388 1.423984 1.306251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093550 0.000000 3 H 1.093527 1.777583 0.000000 4 C 2.492203 3.425255 2.708507 0.000000 5 H 2.707923 3.689316 2.464718 1.090465 0.000000 6 H 3.429109 4.234817 3.689965 1.089753 1.786795 7 H 2.722700 3.716974 3.071514 1.089647 1.788968 8 C 2.457028 2.646343 2.646012 2.470935 2.685312 9 H 2.674317 2.395281 2.986166 3.416277 3.682465 10 H 3.404886 3.643721 3.643459 2.685810 3.019811 11 H 2.674391 2.986732 2.395019 2.691281 2.443590 12 C 2.491758 2.707007 3.424980 2.474980 3.418137 13 H 2.722990 3.070695 3.717611 2.700770 3.696559 14 H 3.428702 3.688274 4.234662 2.684873 3.675021 15 H 2.706056 2.461472 3.687309 3.417907 4.239924 16 N 1.526358 2.131747 2.131876 1.513908 2.132817 17 C 1.459911 2.106602 2.106884 2.941833 3.284331 18 N 2.619382 3.173895 3.174249 3.678323 4.060854 6 7 8 9 10 6 H 0.000000 7 H 1.787926 0.000000 8 C 2.687586 3.415005 0.000000 9 H 3.679382 4.240713 1.090369 0.000000 10 H 2.440731 3.680627 1.089688 1.785388 0.000000 11 H 3.031317 3.683665 1.090369 1.790146 1.785312 12 C 2.684354 2.701055 2.470640 2.690184 2.685966 13 H 3.032223 2.467721 3.414929 3.683046 3.680579 14 H 2.432191 3.033692 2.686595 3.029107 2.440124 15 H 3.674924 3.696213 2.685041 2.442375 3.020770 16 N 2.124851 2.134161 1.511607 2.132856 2.124815 17 C 3.932481 2.584487 3.771167 4.034264 4.580498 18 N 4.614691 3.004934 4.867907 5.149816 5.600317 11 12 13 14 15 11 H 0.000000 12 C 3.416179 0.000000 13 H 4.240959 1.089682 0.000000 14 H 3.678923 1.089719 1.788030 0.000000 15 H 3.681839 1.090497 1.788922 1.787065 0.000000 16 N 2.133051 1.513879 2.134327 2.124730 2.132385 17 C 4.034295 2.941861 2.585267 3.932841 3.282976 18 N 5.149836 3.678601 3.005917 4.615480 4.059880 16 17 18 16 N 0.000000 17 C 2.471923 0.000000 18 N 3.476077 1.159605 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): 4.4763133 1.7565609 1.7398491 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 315.9106383859 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=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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=85137826. 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) = -306.393769234 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66834 -14.51515 -10.47140 -10.42988 -10.42457 Alpha occ. eigenvalues -- -10.42456 -10.40307 -1.21471 -1.07876 -0.97239 Alpha occ. eigenvalues -- -0.94006 -0.93740 -0.83532 -0.74402 -0.72365 Alpha occ. eigenvalues -- -0.71783 -0.66917 -0.65225 -0.61722 -0.60856 Alpha occ. eigenvalues -- -0.60036 -0.59336 -0.59176 -0.59113 -0.52554 Alpha occ. eigenvalues -- -0.50892 -0.50048 Alpha virt. eigenvalues -- -0.18182 -0.14118 -0.12382 -0.08299 -0.07809 Alpha virt. eigenvalues -- -0.07106 -0.06116 -0.04150 -0.03689 -0.03558 Alpha virt. eigenvalues -- -0.02097 -0.02022 -0.01673 0.00413 0.01289 Alpha virt. eigenvalues -- 0.02379 0.03357 0.03898 0.17195 0.27891 Alpha virt. eigenvalues -- 0.27959 0.28843 0.29388 0.34991 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41895 0.44262 0.47138 0.49042 Alpha virt. eigenvalues -- 0.51999 0.52645 0.54755 0.57852 0.58818 Alpha virt. eigenvalues -- 0.60938 0.61916 0.63652 0.64204 0.66895 Alpha virt. eigenvalues -- 0.68194 0.68249 0.69543 0.71480 0.72655 Alpha virt. eigenvalues -- 0.73279 0.74518 0.77620 0.77828 0.80150 Alpha virt. eigenvalues -- 0.81860 0.82387 0.99765 1.02745 1.09793 Alpha virt. eigenvalues -- 1.24648 1.25275 1.26121 1.26317 1.29065 Alpha virt. eigenvalues -- 1.30696 1.34489 1.37103 1.45174 1.52362 Alpha virt. eigenvalues -- 1.55029 1.60007 1.60938 1.61382 1.63379 Alpha virt. eigenvalues -- 1.65752 1.66706 1.68703 1.68970 1.76403 Alpha virt. eigenvalues -- 1.77194 1.81544 1.82004 1.82650 1.83820 Alpha virt. eigenvalues -- 1.86015 1.86799 1.89072 1.89094 1.90510 Alpha virt. eigenvalues -- 1.90869 1.92024 1.94655 1.97169 2.07533 Alpha virt. eigenvalues -- 2.10274 2.11239 2.16829 2.20408 2.21359 Alpha virt. eigenvalues -- 2.31456 2.38777 2.40804 2.43291 2.43652 Alpha virt. eigenvalues -- 2.45518 2.46547 2.47897 2.49437 2.53350 Alpha virt. eigenvalues -- 2.61613 2.65555 2.67041 2.67447 2.71164 Alpha virt. eigenvalues -- 2.71233 2.73170 2.76835 2.80022 2.94406 Alpha virt. eigenvalues -- 2.99817 3.03137 3.03348 3.15001 3.19418 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22348 3.23271 3.29890 Alpha virt. eigenvalues -- 3.31088 3.90477 3.97327 4.09727 4.30692 Alpha virt. eigenvalues -- 4.32284 4.33554 4.54456 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66834 -14.51515 -10.47140 -10.42988 -10.42457 1 1 C 1S -0.00002 0.00004 0.99318 0.00003 0.00001 2 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00015 3 2PX -0.00009 0.00025 0.00030 0.00013 -0.00002 4 2PY -0.00012 0.00000 -0.00037 0.00002 -0.00016 5 2PZ -0.00020 0.00000 -0.00064 0.00003 0.00012 6 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00063 7 3PX 0.00020 -0.00032 -0.00364 -0.00338 0.00020 8 3PY -0.00004 0.00001 0.00084 -0.00024 0.00149 9 3PZ -0.00008 0.00002 0.00145 -0.00041 -0.00115 10 4XX 0.00004 0.00054 -0.00865 -0.00004 -0.00005 11 4YY 0.00005 0.00006 -0.00854 -0.00005 -0.00011 12 4ZZ 0.00017 0.00006 -0.00866 -0.00002 0.00005 13 4XY 0.00005 0.00001 -0.00005 0.00004 -0.00001 14 4XZ 0.00009 0.00002 -0.00008 0.00007 0.00001 15 4YZ 0.00012 0.00000 -0.00012 0.00002 -0.00004 16 2 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 17 2S -0.00003 0.00008 0.00256 -0.00040 -0.00080 18 3PX 0.00001 0.00000 0.00001 0.00012 -0.00005 19 3PY 0.00003 0.00000 0.00016 0.00004 0.00000 20 3PZ 0.00005 0.00000 -0.00009 0.00001 0.00007 21 3 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00017 22 2S -0.00003 0.00008 0.00255 -0.00040 0.00082 23 3PX 0.00001 0.00000 0.00001 0.00012 0.00004 24 3PY 0.00002 0.00000 -0.00016 -0.00001 -0.00003 25 3PZ 0.00005 0.00000 0.00009 0.00004 -0.00004 26 4 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.50754 27 2S -0.00002 -0.00002 -0.00046 -0.00045 -0.02583 28 2PX -0.00009 0.00000 0.00000 0.00015 0.00014 29 2PY 0.00025 0.00000 -0.00008 -0.00002 -0.00050 30 2PZ 0.00000 0.00000 -0.00014 -0.00001 0.00009 31 3S -0.00024 0.00011 0.00171 0.00149 0.00932 32 3PX 0.00002 0.00002 0.00023 -0.00155 0.00015 33 3PY -0.00008 0.00004 0.00091 0.00024 0.00125 34 3PZ 0.00002 0.00003 0.00118 0.00013 -0.00097 35 4XX 0.00004 -0.00001 -0.00019 -0.00003 0.00439 36 4YY 0.00025 -0.00001 -0.00004 -0.00010 0.00454 37 4ZZ 0.00001 -0.00001 -0.00010 -0.00014 0.00443 38 4XY -0.00010 0.00000 0.00001 -0.00010 -0.00001 39 4XZ 0.00000 0.00000 0.00001 -0.00001 0.00000 40 4YZ 0.00000 0.00000 0.00008 0.00000 -0.00008 41 5 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 42 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00076 43 3PX 0.00001 0.00000 -0.00002 0.00009 0.00005 44 3PY -0.00005 0.00000 -0.00006 -0.00002 0.00002 45 3PZ 0.00001 0.00000 -0.00005 0.00002 -0.00009 46 6 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00010 47 2S -0.00003 0.00001 0.00063 -0.00039 -0.00166 48 3PX 0.00001 0.00000 0.00003 0.00009 0.00001 49 3PY -0.00005 0.00000 0.00001 -0.00001 -0.00003 50 3PZ -0.00001 0.00000 0.00002 -0.00002 0.00012 51 7 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00008 52 2S -0.00001 -0.00004 -0.00035 0.00077 -0.00172 53 3PX 0.00003 0.00001 -0.00002 -0.00003 -0.00008 54 3PY -0.00004 0.00000 -0.00007 -0.00001 -0.00007 55 3PZ 0.00000 0.00000 -0.00009 0.00000 0.00006 56 8 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00028 57 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00013 58 2PX 0.00028 0.00000 -0.00005 0.00093 -0.00002 59 2PY 0.00000 0.00000 -0.00003 0.00002 -0.00012 60 2PZ -0.00001 0.00000 -0.00005 0.00003 0.00009 61 3S -0.00008 -0.00002 0.00035 -0.01614 0.00055 62 3PX -0.00002 -0.00001 -0.00018 -0.00158 0.00022 63 3PY 0.00002 0.00001 0.00024 -0.00015 0.00123 64 3PZ 0.00004 0.00001 0.00042 -0.00027 -0.00096 65 4XX 0.00028 0.00000 -0.00005 -0.00896 -0.00002 66 4YY 0.00001 0.00000 -0.00004 -0.00877 -0.00008 67 4ZZ 0.00001 0.00000 0.00002 -0.00877 -0.00001 68 4XY 0.00000 0.00000 0.00003 0.00000 0.00010 69 4XZ 0.00000 0.00000 0.00005 -0.00001 -0.00008 70 4YZ 0.00000 0.00000 0.00005 0.00000 -0.00003 71 9 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00016 72 2S -0.00004 0.00000 -0.00039 0.00250 -0.00067 73 3PX -0.00005 0.00000 -0.00002 0.00002 -0.00003 74 3PY 0.00002 0.00000 0.00000 0.00019 -0.00001 75 3PZ 0.00000 0.00000 -0.00004 0.00001 0.00006 76 10 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00005 77 2S -0.00003 0.00001 0.00016 0.00227 -0.00015 78 3PX -0.00006 0.00000 0.00003 0.00001 -0.00001 79 3PY -0.00001 0.00000 -0.00001 -0.00010 -0.00008 80 3PZ -0.00001 0.00000 -0.00002 -0.00017 0.00006 81 11 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00012 82 2S -0.00004 0.00000 -0.00039 0.00250 0.00071 83 3PX -0.00005 0.00000 -0.00002 0.00002 0.00001 84 3PY -0.00001 0.00000 -0.00003 -0.00008 -0.00003 85 3PZ 0.00001 0.00000 -0.00002 0.00017 -0.00002 86 12 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.85356 87 2S -0.00002 -0.00002 -0.00046 -0.00045 0.04307 88 2PX -0.00009 0.00000 -0.00001 0.00015 -0.00027 89 2PY -0.00012 0.00000 -0.00008 0.00000 -0.00043 90 2PZ 0.00022 0.00000 -0.00014 -0.00003 0.00066 91 3S -0.00024 0.00011 0.00171 0.00150 -0.01425 92 3PX 0.00002 0.00002 0.00023 -0.00155 0.00014 93 3PY 0.00006 0.00001 0.00057 -0.00001 0.00119 94 3PZ -0.00006 0.00005 0.00138 0.00028 -0.00092 95 4XX 0.00004 -0.00001 -0.00019 -0.00003 -0.00752 96 4YY 0.00007 -0.00001 -0.00014 -0.00013 -0.00760 97 4ZZ 0.00019 -0.00001 0.00001 -0.00011 -0.00761 98 4XY 0.00004 0.00000 0.00000 0.00004 -0.00002 99 4XZ -0.00008 0.00000 0.00002 -0.00009 0.00003 100 4YZ -0.00012 0.00000 0.00001 -0.00002 0.00010 101 13 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00002 102 2S -0.00001 -0.00004 -0.00035 0.00077 0.00241 103 3PX 0.00003 0.00001 -0.00002 -0.00003 0.00013 104 3PY 0.00002 0.00000 -0.00005 0.00000 -0.00007 105 3PZ -0.00003 0.00000 -0.00011 -0.00001 0.00005 106 14 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00002 107 2S -0.00003 0.00001 0.00063 -0.00039 0.00236 108 3PX 0.00001 0.00000 0.00003 0.00009 -0.00006 109 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-0.00016 129 4XZ 0.00000 0.00001 -0.00007 0.00002 0.00012 130 4YZ 0.00000 0.00000 -0.00015 -0.00001 0.00018 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00004 132 2S 0.00008 0.00017 -0.00025 -0.00022 -0.00001 133 2PX 0.00000 -0.00077 0.00020 0.00003 0.00003 134 2PY 0.00000 -0.00001 -0.00004 -0.00003 -0.00003 135 2PZ 0.00001 -0.00001 -0.00006 -0.00006 0.00005 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00010 137 3PX 0.00039 -0.00236 -0.00748 -0.00363 0.00016 138 3PY 0.00007 -0.00003 -0.00026 0.00011 -0.00023 139 3PZ 0.00012 -0.00006 -0.00046 0.00018 0.00010 140 4XX -0.00004 -0.00176 -0.00075 0.00002 -0.00002 141 4YY 0.00001 0.00005 -0.00017 -0.00007 -0.00006 142 4ZZ -0.00001 0.00005 -0.00019 -0.00007 0.00002 143 4XY -0.00002 -0.00002 0.00001 0.00000 0.00006 144 4XZ -0.00003 -0.00004 0.00002 0.00001 -0.00005 145 4YZ -0.00002 0.00000 -0.00002 0.00000 -0.00002 146 18 N 1S 0.00000 0.99280 -0.00004 -0.00005 0.00001 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00002 148 2PX -0.00001 -0.00239 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-0.031026 -0.031021 0.229858 -0.029727 -0.028146 17 C 0.258842 -0.029272 -0.029232 -0.005731 -0.001198 0.000176 18 N -0.080164 -0.000373 -0.000373 -0.001588 -0.000019 0.000025 7 8 9 10 11 12 1 C -0.006126 -0.045900 -0.003101 0.003617 -0.003103 -0.042381 2 H 0.000104 -0.002252 0.003458 -0.000018 -0.000471 -0.002925 3 H -0.000257 -0.002252 -0.000472 -0.000017 0.003461 0.003580 4 C 0.387872 -0.043477 0.003739 -0.003004 -0.002932 -0.044216 5 H -0.021633 -0.002726 0.000012 -0.000381 0.003107 0.003660 6 H -0.020516 -0.002941 0.000031 0.002964 -0.000403 -0.003287 7 H 0.469131 0.003514 -0.000174 -0.000007 0.000025 -0.002680 8 C 0.003514 4.926216 0.389366 0.391940 0.389369 -0.043517 9 H -0.000174 0.389366 0.496015 -0.022237 -0.023081 -0.002935 10 H -0.000007 0.391940 -0.022237 0.488264 -0.022239 -0.003011 11 H 0.000025 0.389369 -0.023081 -0.022239 0.495957 0.003740 12 C -0.002680 -0.043517 -0.002935 -0.003011 0.003740 4.953253 13 H 0.002656 0.003516 0.000025 -0.000007 -0.000174 0.387882 14 H -0.000363 -0.002939 -0.000406 0.002967 0.000032 0.389961 15 H 0.000029 -0.002739 0.003115 -0.000379 0.000012 0.388582 16 N -0.027994 0.234918 -0.028765 -0.028061 -0.028748 0.229819 17 C 0.009698 0.004185 0.000127 -0.000216 0.000126 -0.005732 18 N 0.002233 -0.000043 0.000001 0.000000 0.000001 -0.001584 13 14 15 16 17 18 1 C -0.006123 0.003878 -0.001308 0.221288 0.258842 -0.080164 2 H -0.000258 -0.000046 0.003128 -0.031026 -0.029272 -0.000373 3 H 0.000103 -0.000144 0.000016 -0.031021 -0.029232 -0.000373 4 C -0.002678 -0.003286 0.003663 0.229858 -0.005731 -0.001588 5 H 0.000029 0.000030 -0.000188 -0.029727 -0.001198 -0.000019 6 H -0.000364 0.003276 0.000031 -0.028146 0.000176 0.000025 7 H 0.002656 -0.000363 0.000029 -0.027994 0.009698 0.002233 8 C 0.003516 -0.002939 -0.002739 0.234918 0.004185 -0.000043 9 H 0.000025 -0.000406 0.003115 -0.028765 0.000127 0.000001 10 H -0.000007 0.002967 -0.000379 -0.028061 -0.000216 0.000000 11 H -0.000174 0.000032 0.000012 -0.028748 0.000126 0.000001 12 C 0.387882 0.389961 0.388582 0.229819 -0.005732 -0.001584 13 H 0.469154 -0.020517 -0.021649 -0.027981 0.009680 0.002226 14 H -0.020517 0.490768 -0.022770 -0.028158 0.000176 0.000025 15 H -0.021649 -0.022770 0.497827 -0.029759 -0.001206 -0.000019 16 N -0.027981 -0.028158 -0.029759 6.853214 -0.037573 -0.001099 17 C 0.009680 0.000176 -0.001206 -0.037573 4.680687 0.792297 18 N 0.002226 0.000025 -0.000019 -0.001099 0.792297 6.682947 Mulliken charges: 1 1 C -0.088593 2 H 0.219495 3 H 0.219511 4 C -0.208411 5 H 0.183725 6 H 0.187563 7 H 0.204488 8 C -0.194237 9 H 0.185282 10 H 0.189825 11 H 0.185322 12 C -0.208209 13 H 0.204479 14 H 0.187515 15 H 0.183613 16 N -0.411039 17 C 0.354166 18 N -0.394494 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.350413 4 C 0.367365 8 C 0.366192 12 C 0.367398 16 N -0.411039 17 C 0.354166 18 N -0.394494 Electronic spatial extent (au): = 987.1641 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.5341 Y= 3.0870 Z= -0.2452 Tot= 4.6989 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.4242 YY= -32.5904 ZZ= -34.4970 XY= -4.3247 XZ= -3.3918 YZ= -0.0919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2537 YY= 4.5801 ZZ= 2.6736 XY= -4.3247 XZ= -3.3918 YZ= -0.0919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -92.5607 YYY= -90.0657 ZZZ= -35.8805 XYY= -24.0563 XXY= -44.0574 XXZ= -24.6794 XZZ= -22.5860 YZZ= -29.0780 YYZ= -11.9698 XYZ= -4.6354 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -663.8588 YYYY= -360.0591 ZZZZ= -272.9060 XXXY= -140.0996 XXXZ= -135.3057 YYYX= -102.9142 YYYZ= -51.1807 ZZZX= -97.8591 ZZZY= -52.0762 XXYY= -175.3922 XXZZ= -156.9333 YYZZ= -104.1754 XXYZ= -34.4241 YYXZ= -37.3049 ZZXY= -31.0830 N-N= 3.159106383859D+02 E-N=-1.330080204990D+03 KE= 3.033944898502D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668338 21.960813 2 O -14.515150 21.963300 3 O -10.471395 15.887316 4 O -10.429875 15.884226 5 O -10.424566 15.884735 6 O -10.424556 15.883010 7 O -10.403071 15.874280 8 O -1.214705 1.767766 9 O -1.078762 2.253450 10 O -0.972390 1.571606 11 O -0.940061 1.425683 12 O -0.937401 1.421644 13 O -0.835319 1.536435 14 O -0.744021 1.384149 15 O -0.723652 1.201488 16 O -0.717833 1.173935 17 O -0.669166 1.321365 18 O -0.652254 1.056693 19 O -0.617223 1.176959 20 O -0.608564 1.206251 21 O -0.600359 1.270137 22 O -0.593364 1.181966 23 O -0.591759 1.246316 24 O -0.591128 1.178197 25 O -0.525545 2.046922 26 O -0.508921 1.479410 27 O -0.500478 1.459192 28 V -0.181821 1.690710 29 V -0.141178 1.515144 30 V -0.123822 1.241636 31 V -0.082994 1.576753 32 V -0.078086 1.435352 33 V -0.071055 1.592862 34 V -0.061158 1.451365 35 V -0.041498 1.283082 36 V -0.036894 1.205875 37 V -0.035583 1.382662 38 V -0.020973 0.990192 39 V -0.020223 1.150797 40 V -0.016729 1.456845 41 V 0.004129 1.340483 42 V 0.012887 1.885599 43 V 0.023787 1.118438 44 V 0.033570 1.132050 45 V 0.038984 1.695208 46 V 0.171950 1.422291 47 V 0.278914 1.736896 48 V 0.279587 1.763375 49 V 0.288426 1.831314 50 V 0.293881 1.791395 51 V 0.349912 2.150657 52 V 0.360619 2.219444 53 V 0.393670 2.047918 54 V 0.418954 1.876482 55 V 0.442624 1.889583 56 V 0.471375 2.234431 57 V 0.490416 2.239550 58 V 0.519991 1.883130 59 V 0.526448 2.607709 60 V 0.547554 2.502737 61 V 0.578523 2.330260 62 V 0.588181 2.403490 63 V 0.609375 2.541895 64 V 0.619164 2.194403 65 V 0.636524 2.376626 66 V 0.642044 2.203069 67 V 0.668950 2.491529 68 V 0.681942 2.117015 69 V 0.682495 2.231762 70 V 0.695433 2.261013 71 V 0.714795 2.540931 72 V 0.726551 2.381193 73 V 0.732795 2.464451 74 V 0.745176 2.344826 75 V 0.776199 2.508647 76 V 0.778282 2.645055 77 V 0.801496 2.417102 78 V 0.818599 3.491249 79 V 0.823868 2.292894 80 V 0.997655 2.417512 81 V 1.027455 2.361949 82 V 1.097929 2.726047 83 V 1.246484 2.456789 84 V 1.252754 2.638426 85 V 1.261211 2.519784 86 V 1.263166 2.563495 87 V 1.290651 2.562882 88 V 1.306963 2.577608 89 V 1.344890 2.648082 90 V 1.371029 2.654088 91 V 1.451736 2.820227 92 V 1.523618 2.940805 93 V 1.550290 3.162120 94 V 1.600070 3.231568 95 V 1.609384 3.164843 96 V 1.613818 3.154332 97 V 1.633788 2.951378 98 V 1.657521 3.337208 99 V 1.667062 3.288200 100 V 1.687033 3.372596 101 V 1.689702 3.091021 102 V 1.764032 3.075233 103 V 1.771943 3.178170 104 V 1.815439 2.886788 105 V 1.820042 3.056531 106 V 1.826502 2.875701 107 V 1.838200 3.141237 108 V 1.860148 3.205386 109 V 1.867994 3.299129 110 V 1.890718 3.233849 111 V 1.890942 3.399645 112 V 1.905096 3.356138 113 V 1.908695 3.391993 114 V 1.920243 3.185009 115 V 1.946554 3.322000 116 V 1.971686 3.582726 117 V 2.075331 3.269948 118 V 2.102737 3.508369 119 V 2.112386 3.502532 120 V 2.168292 3.522321 121 V 2.204082 3.373963 122 V 2.213593 3.366218 123 V 2.314556 3.574078 124 V 2.387772 3.698637 125 V 2.408040 3.723079 126 V 2.432911 3.733916 127 V 2.436515 3.608472 128 V 2.455180 3.593919 129 V 2.465469 3.667808 130 V 2.478973 3.828931 131 V 2.494370 3.929192 132 V 2.533504 3.915173 133 V 2.616129 4.493382 134 V 2.655547 3.792763 135 V 2.670410 3.904565 136 V 2.674474 3.899545 137 V 2.711643 4.080772 138 V 2.712335 4.107081 139 V 2.731697 4.215205 140 V 2.768353 4.285521 141 V 2.800218 4.289694 142 V 2.944057 5.217992 143 V 2.998169 5.257443 144 V 3.031367 4.967012 145 V 3.033480 4.946331 146 V 3.150013 5.539071 147 V 3.194184 5.054436 148 V 3.202221 5.058147 149 V 3.219724 5.088212 150 V 3.223484 5.112099 151 V 3.232706 5.216244 152 V 3.298903 5.172208 153 V 3.310876 5.146306 154 V 3.904768 10.327400 155 V 3.973270 10.477971 156 V 4.097272 10.384518 157 V 4.306916 10.109590 158 V 4.322839 10.125422 159 V 4.335545 10.131277 160 V 4.544561 10.579316 Total kinetic energy from orbitals= 3.033944898502D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: [N(CH3)3(CH2CN)]+ NBO analysis 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) 1.99915 -10.34206 2 C 1 S Val( 2S) 1.05528 -0.47725 3 C 1 S Ryd( 3S) 0.00201 1.23123 4 C 1 S Ryd( 4S) 0.00004 4.18104 5 C 1 px Val( 2p) 1.08893 -0.32454 6 C 1 px Ryd( 3p) 0.00308 0.47843 7 C 1 py Val( 2p) 1.20912 -0.33847 8 C 1 py Ryd( 3p) 0.00375 0.63355 9 C 1 pz Val( 2p) 0.98923 -0.31903 10 C 1 pz Ryd( 3p) 0.00265 0.50915 11 C 1 dxy Ryd( 3d) 0.00064 1.98679 12 C 1 dxz Ryd( 3d) 0.00073 1.93828 13 C 1 dyz Ryd( 3d) 0.00100 2.03394 14 C 1 dx2y2 Ryd( 3d) 0.00100 2.19672 15 C 1 dz2 Ryd( 3d) 0.00100 2.09200 16 H 2 S Val( 1S) 0.68976 -0.10790 17 H 2 S Ryd( 2S) 0.00092 0.44788 18 H 2 px Ryd( 2p) 0.00010 2.26564 19 H 2 py Ryd( 2p) 0.00037 2.71421 20 H 2 pz Ryd( 2p) 0.00005 2.15077 21 H 3 S Val( 1S) 0.68973 -0.10783 22 H 3 S Ryd( 2S) 0.00091 0.44772 23 H 3 px Ryd( 2p) 0.00010 2.26624 24 H 3 py Ryd( 2p) 0.00011 2.30920 25 H 3 pz Ryd( 2p) 0.00031 2.55527 26 C 4 S Cor( 1S) 1.99946 -10.30175 27 C 4 S Val( 2S) 1.11893 -0.48844 28 C 4 S Ryd( 3S) 0.00134 1.10018 29 C 4 S Ryd( 4S) 0.00001 4.12386 30 C 4 px Val( 2p) 1.24652 -0.30824 31 C 4 px Ryd( 3p) 0.00308 0.50502 32 C 4 py Val( 2p) 0.81904 -0.27645 33 C 4 py Ryd( 3p) 0.00345 0.40604 34 C 4 pz Val( 2p) 1.29000 -0.31255 35 C 4 pz Ryd( 3p) 0.00307 0.52110 36 C 4 dxy Ryd( 3d) 0.00057 1.94084 37 C 4 dxz Ryd( 3d) 0.00049 2.03324 38 C 4 dyz Ryd( 3d) 0.00060 2.13593 39 C 4 dx2y2 Ryd( 3d) 0.00115 2.19115 40 C 4 dz2 Ryd( 3d) 0.00091 2.16628 41 H 5 S Val( 1S) 0.72947 -0.10253 42 H 5 S Ryd( 2S) 0.00050 0.46715 43 H 5 px Ryd( 2p) 0.00008 2.22451 44 H 5 py Ryd( 2p) 0.00017 2.25117 45 H 5 pz Ryd( 2p) 0.00025 2.60177 46 H 6 S Val( 1S) 0.72525 -0.09953 47 H 6 S Ryd( 2S) 0.00048 0.46685 48 H 6 px Ryd( 2p) 0.00008 2.23782 49 H 6 py Ryd( 2p) 0.00016 2.24096 50 H 6 pz Ryd( 2p) 0.00026 2.60098 51 H 7 S Val( 1S) 0.71680 -0.09012 52 H 7 S Ryd( 2S) 0.00062 0.50406 53 H 7 px Ryd( 2p) 0.00040 2.83598 54 H 7 py Ryd( 2p) 0.00006 2.10656 55 H 7 pz Ryd( 2p) 0.00006 2.17019 56 C 8 S Cor( 1S) 1.99946 -10.30719 57 C 8 S Val( 2S) 1.11688 -0.49285 58 C 8 S Ryd( 3S) 0.00127 1.12001 59 C 8 S Ryd( 4S) 0.00001 4.12116 60 C 8 px Val( 2p) 0.77190 -0.27697 61 C 8 px Ryd( 3p) 0.00341 0.39041 62 C 8 py Val( 2p) 1.28985 -0.31719 63 C 8 py Ryd( 3p) 0.00307 0.51532 64 C 8 pz Val( 2p) 1.29240 -0.31809 65 C 8 pz Ryd( 3p) 0.00319 0.51980 66 C 8 dxy Ryd( 3d) 0.00038 1.99396 67 C 8 dxz Ryd( 3d) 0.00039 1.99655 68 C 8 dyz Ryd( 3d) 0.00069 2.17239 69 C 8 dx2y2 Ryd( 3d) 0.00135 2.13690 70 C 8 dz2 Ryd( 3d) 0.00091 2.16118 71 H 9 S Val( 1S) 0.72829 -0.10606 72 H 9 S Ryd( 2S) 0.00051 0.46560 73 H 9 px Ryd( 2p) 0.00012 2.15570 74 H 9 py Ryd( 2p) 0.00033 2.74906 75 H 9 pz Ryd( 2p) 0.00006 2.15934 76 H 10 S Val( 1S) 0.72219 -0.10114 77 H 10 S Ryd( 2S) 0.00046 0.46221 78 H 10 px Ryd( 2p) 0.00012 2.17736 79 H 10 py Ryd( 2p) 0.00012 2.30504 80 H 10 pz Ryd( 2p) 0.00025 2.59616 81 H 11 S Val( 1S) 0.72826 -0.10603 82 H 11 S Ryd( 2S) 0.00051 0.46554 83 H 11 px Ryd( 2p) 0.00012 2.15618 84 H 11 py Ryd( 2p) 0.00013 2.30282 85 H 11 pz Ryd( 2p) 0.00026 2.60521 86 C 12 S Cor( 1S) 1.99946 -10.30175 87 C 12 S Val( 2S) 1.11895 -0.48846 88 C 12 S Ryd( 3S) 0.00134 1.10046 89 C 12 S Ryd( 4S) 0.00001 4.12382 90 C 12 px Val( 2p) 1.24643 -0.30823 91 C 12 px Ryd( 3p) 0.00308 0.50514 92 C 12 py Val( 2p) 1.17383 -0.30320 93 C 12 py Ryd( 3p) 0.00316 0.48893 94 C 12 pz Val( 2p) 0.93520 -0.28582 95 C 12 pz Ryd( 3p) 0.00337 0.43834 96 C 12 dxy Ryd( 3d) 0.00050 2.00145 97 C 12 dxz Ryd( 3d) 0.00055 1.97275 98 C 12 dyz Ryd( 3d) 0.00094 2.06907 99 C 12 dx2y2 Ryd( 3d) 0.00086 2.29380 100 C 12 dz2 Ryd( 3d) 0.00086 2.13043 101 H 13 S Val( 1S) 0.71679 -0.09015 102 H 13 S Ryd( 2S) 0.00062 0.50397 103 H 13 px Ryd( 2p) 0.00040 2.83587 104 H 13 py Ryd( 2p) 0.00005 2.14855 105 H 13 pz Ryd( 2p) 0.00006 2.12821 106 H 14 S Val( 1S) 0.72527 -0.09950 107 H 14 S Ryd( 2S) 0.00048 0.46683 108 H 14 px Ryd( 2p) 0.00008 2.23830 109 H 14 py Ryd( 2p) 0.00010 2.28560 110 H 14 pz Ryd( 2p) 0.00032 2.55588 111 H 15 S Val( 1S) 0.72955 -0.10264 112 H 15 S Ryd( 2S) 0.00050 0.46734 113 H 15 px Ryd( 2p) 0.00008 2.22397 114 H 15 py Ryd( 2p) 0.00037 2.74465 115 H 15 pz Ryd( 2p) 0.00006 2.10867 116 N 16 S Cor( 1S) 1.99950 -14.50010 117 N 16 S Val( 2S) 1.25952 -0.83728 118 N 16 S Ryd( 3S) 0.00071 1.53828 119 N 16 S Ryd( 4S) 0.00001 3.83144 120 N 16 px Val( 2p) 1.34620 -0.51608 121 N 16 px Ryd( 3p) 0.00047 0.80263 122 N 16 py Val( 2p) 1.34710 -0.51479 123 N 16 py Ryd( 3p) 0.00037 0.81055 124 N 16 pz Val( 2p) 1.33032 -0.51360 125 N 16 pz Ryd( 3p) 0.00032 0.77889 126 N 16 dxy Ryd( 3d) 0.00082 1.83461 127 N 16 dxz Ryd( 3d) 0.00081 1.83206 128 N 16 dyz Ryd( 3d) 0.00097 1.97615 129 N 16 dx2y2 Ryd( 3d) 0.00101 2.09236 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 -0.32313 133 C 17 S Ryd( 3S) 0.00738 0.93431 134 C 17 S Ryd( 4S) 0.00029 3.48951 135 C 17 px Val( 2p) 0.99080 -0.12121 136 C 17 px Ryd( 3p) 0.01876 0.58852 137 C 17 py Val( 2p) 0.95791 -0.27702 138 C 17 py Ryd( 3p) 0.00234 0.47960 139 C 17 pz Val( 2p) 0.97194 -0.27777 140 C 17 pz Ryd( 3p) 0.00236 0.50110 141 C 17 dxy Ryd( 3d) 0.00074 2.23193 142 C 17 dxz Ryd( 3d) 0.00063 2.22246 143 C 17 dyz Ryd( 3d) 0.00002 1.60017 144 C 17 dx2y2 Ryd( 3d) 0.00050 2.66459 145 C 17 dz2 Ryd( 3d) 0.00017 1.95202 146 N 18 S Cor( 1S) 1.99966 -14.24950 147 N 18 S Val( 2S) 1.59680 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73395 149 N 18 S Ryd( 4S) 0.00000 3.91898 150 N 18 px Val( 2p) 1.50994 -0.34033 151 N 18 px Ryd( 3p) 0.00217 0.64270 152 N 18 py Val( 2p) 1.04435 -0.30426 153 N 18 py Ryd( 3p) 0.00025 0.65094 154 N 18 pz Val( 2p) 1.01478 -0.30316 155 N 18 pz Ryd( 3p) 0.00029 0.65011 156 N 18 dxy Ryd( 3d) 0.00426 1.72290 157 N 18 dxz Ryd( 3d) 0.00414 1.71748 158 N 18 dyz Ryd( 3d) 0.00001 1.57875 159 N 18 dx2y2 Ryd( 3d) 0.00410 2.19019 160 N 18 dz2 Ryd( 3d) 0.00138 1.78200 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.35760 1.99915 4.34256 0.01589 6.35760 H 2 0.30881 0.00000 0.68976 0.00143 0.69119 H 3 0.30884 0.00000 0.68973 0.00143 0.69116 C 4 -0.48863 1.99946 4.47449 0.01468 6.48863 H 5 0.26952 0.00000 0.72947 0.00101 0.73048 H 6 0.27377 0.00000 0.72525 0.00098 0.72623 H 7 0.28207 0.00000 0.71680 0.00113 0.71793 C 8 -0.48519 1.99946 4.47104 0.01468 6.48519 H 9 0.27069 0.00000 0.72829 0.00102 0.72931 H 10 0.27684 0.00000 0.72219 0.00096 0.72316 H 11 0.27072 0.00000 0.72826 0.00101 0.72928 C 12 -0.48854 1.99946 4.47441 0.01468 6.48854 H 13 0.28208 0.00000 0.71679 0.00113 0.71792 H 14 0.27375 0.00000 0.72527 0.00098 0.72625 H 15 0.26945 0.00000 0.72955 0.00101 0.73055 N 16 -0.28903 1.99950 5.28313 0.00641 7.28903 C 17 0.20871 1.99940 3.75871 0.03319 5.79129 N 18 -0.18627 1.99966 5.16587 0.02074 7.18627 ======================================================================= * Total * 1.00000 13.99608 39.87159 0.13234 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87159 ( 99.6790% of 40) Natural Minimal Basis 53.86766 ( 99.7549% of 54) Natural Rydberg Basis 0.13234 ( 0.2451% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.06)2p( 3.29)3p( 0.01) H 2 1S( 0.69) H 3 1S( 0.69) C 4 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 5 1S( 0.73) H 6 1S( 0.73) H 7 1S( 0.72) C 8 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 9 1S( 0.73) H 10 1S( 0.72) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.36)3p( 0.01) 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 0.23956 ( 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. (1.97038) BD ( 1) C 1 - H 2 ( 65.40%) 0.8087* C 1 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 -0.3132 0.0061 0.7992 -0.0078 -0.0299 0.0251 -0.0103 0.0009 -0.0034 -0.0142 -0.0117 ( 34.60%) 0.5883* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0079 -0.0221 -0.0023 2. (1.97041) BD ( 1) C 1 - H 3 ( 65.40%) 0.8087* C 1 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5110 0.0071 -0.0006 -0.3143 0.0061 -0.4244 0.0256 0.6773 0.0057 0.0059 -0.0085 -0.0166 -0.0027 0.0082 ( 34.60%) 0.5882* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 0.0080 0.0091 -0.0203 3. (1.97746) BD ( 1) C 1 - N 16 ( 35.48%) 0.5956* C 1 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.2703 -0.0135 -0.4233 -0.0136 -0.7330 -0.0236 0.0082 0.0142 0.0267 -0.0044 0.0203 ( 64.52%) 0.8033* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.3072 -0.0037 0.4074 0.0011 0.7060 0.0020 0.0055 0.0096 0.0127 -0.0017 0.0095 4. (1.98886) BD ( 1) C 1 - C 17 ( 51.35%) 0.7166* C 1 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0093 0.0016 0.8538 0.0035 0.0026 0.0082 0.0057 0.0142 -0.0012 -0.0020 -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 -0.6914 0.0067 -0.0157 0.0071 -0.0279 0.0124 0.0021 0.0037 0.0008 0.0170 -0.0093 5. (1.99102) BD ( 1) C 4 - H 5 ( 63.48%) 0.7968* C 4 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 -0.2974 0.0138 -0.3793 -0.0206 0.7089 -0.0123 0.0058 -0.0132 -0.0117 0.0009 0.0136 ( 36.52%) 0.6043* H 5 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0057 0.0143 -0.0173 6. (1.98975) BD ( 1) C 4 - H 6 ( 63.66%) 0.7979* C 4 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.3160 0.0147 -0.3708 -0.0186 -0.7045 0.0119 0.0058 0.0138 0.0112 0.0015 0.0131 ( 36.34%) 0.6028* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0062 0.0138 0.0175 7. (1.98996) BD ( 1) C 4 - H 7 ( 64.14%) 0.8009* C 4 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.8540 -0.0076 0.0136 -0.0267 -0.0107 -0.0010 0.0049 -0.0004 0.0000 0.0191 -0.0110 ( 35.86%) 0.5988* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0231 0.0040 0.0003 8. (1.98448) BD ( 1) C 4 - N 16 ( 33.12%) 0.5755* C 4 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2844 0.0135 -0.8447 -0.0370 -0.0093 0.0015 0.0215 0.0000 -0.0009 0.0284 0.0205 ( 66.88%) 0.8178* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.2810 0.0006 0.8168 0.0000 0.0007 0.0016 0.0094 -0.0004 0.0005 0.0119 0.0087 9. (1.99103) BD ( 1) C 8 - H 9 ( 63.55%) 0.7972* C 8 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 -0.2515 -0.0239 0.8189 -0.0140 0.0043 -0.0011 -0.0076 0.0000 0.0003 -0.0186 -0.0111 ( 36.45%) 0.6037* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0113 -0.0203 0.0003 10. (1.98974) BD ( 1) C 8 - H 10 ( 63.81%) 0.7988* C 8 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.2773 -0.0213 -0.4053 0.0079 -0.7018 0.0137 0.0043 0.0075 0.0159 -0.0040 0.0129 ( 36.19%) 0.6015* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0115 0.0101 0.0174 11. (1.99103) BD ( 1) C 8 - H 11 ( 63.55%) 0.7972* C 8 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5146 0.0037 -0.0004 -0.2523 -0.0239 -0.4050 0.0061 0.7115 -0.0127 0.0039 -0.0066 -0.0162 -0.0043 0.0137 ( 36.45%) 0.6037* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0113 0.0104 -0.0174 12. (1.98349) BD ( 1) C 8 - N 16 ( 33.36%) 0.5776* C 8 s( 20.56%)p 3.86( 79.27%)d 0.01( 0.17%) -0.0003 -0.4528 0.0236 -0.0025 -0.8894 -0.0380 0.0096 0.0022 0.0156 0.0037 0.0007 0.0012 -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 0.8643 -0.0009 -0.0121 0.0022 -0.0203 0.0037 0.0009 0.0014 -0.0005 -0.0156 0.0087 13. (1.98997) BD ( 1) C 12 - H 13 ( 64.14%) 0.8009* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 0.8540 -0.0076 -0.0172 0.0125 0.0060 -0.0236 -0.0028 0.0040 0.0000 0.0190 -0.0110 ( 35.86%) 0.5988* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 -0.0231 -0.0017 0.0036 14. (1.98976) BD ( 1) C 12 - H 14 ( 63.66%) 0.7979* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 -0.3169 0.0147 -0.4236 0.0196 -0.6736 -0.0101 0.0091 0.0119 0.0160 -0.0026 0.0058 ( 36.34%) 0.6028* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0062 0.0082 0.0207 15. (1.99101) BD ( 1) C 12 - H 15 ( 63.48%) 0.7967* C 12 s( 26.37%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5135 0.0034 -0.0004 -0.2963 0.0137 0.8040 -0.0003 0.0269 -0.0240 -0.0143 -0.0016 0.0048 -0.0134 -0.0110 ( 36.52%) 0.6043* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0056 -0.0222 0.0037 16. (1.98447) BD ( 1) C 12 - N 16 ( 33.12%) 0.5755* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2847 0.0135 0.4146 0.0199 -0.7359 -0.0312 -0.0108 0.0187 0.0272 0.0041 -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 -0.2815 0.0006 -0.4078 0.0014 0.7076 0.0008 -0.0050 0.0079 0.0119 0.0020 -0.0084 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 0.0646 -0.0021 0.0025 -0.0028 0.0044 -0.0002 -0.0003 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 -0.7373 -0.0081 -0.0167 0.0003 -0.0299 0.0005 0.0020 0.0037 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 0.0006 0.0000 0.8655 -0.0138 -0.5002 0.0080 0.0202 -0.0117 -0.0012 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 0.0006 0.0000 0.8640 0.0124 -0.4993 -0.0072 -0.0551 0.0319 -0.0016 0.0012 0.0023 19. (1.96828) 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 0.0256 -0.0157 -0.0026 -0.0209 0.0024 0.4998 -0.0113 0.8648 -0.0195 0.0101 0.0175 -0.0012 -0.0001 -0.0007 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.47( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.0316 -0.0017 0.4990 0.0077 0.8634 0.0133 -0.0317 -0.0549 -0.0024 0.0029 -0.0034 20. (1.99915) CR ( 1) C 1 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 21. (1.99945) CR ( 1) C 4 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 22. (1.99946) CR ( 1) C 8 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 23. (1.99945) CR ( 1) C 12 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 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 0.0044 0.0009 0.0083 0.0015 -0.0007 -0.0012 0.0004 -0.0221 0.0130 28. (0.00384) RY*( 1) C 1 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0016 -0.0280 -0.8256 0.0162 0.4771 -0.0541 0.0318 0.1463 -0.1267 -0.2198 29. (0.00324) RY*( 2) C 1 s( 0.73%)p99.99( 88.43%)d14.80( 10.84%) 0.0000 -0.0011 0.0804 0.0293 0.0027 0.9397 -0.0101 0.0130 -0.0174 0.0259 -0.1295 -0.2244 0.0214 -0.1687 0.1111 30. (0.00182) RY*( 3) C 1 s( 87.81%)p 0.12( 10.33%)d 0.02( 1.86%) 0.0000 0.0025 0.9370 0.0108 0.0016 -0.1140 -0.0161 0.1499 -0.0279 0.2585 -0.0623 -0.1076 0.0166 0.0500 -0.0179 31. (0.00064) RY*( 4) C 1 s( 1.70%)p30.66( 52.00%)d27.30( 46.30%) 0.0000 0.0128 0.1262 -0.0294 0.0044 -0.1461 0.0028 -0.3533 0.0048 -0.6114 -0.3166 -0.5485 -0.2114 -0.0200 -0.1297 32. (0.00038) RY*( 5) C 1 s( 4.03%)p 4.69( 18.89%)d19.13( 77.08%) 0.0000 0.0063 0.2006 -0.0037 0.0131 0.0564 0.0202 -0.2310 0.0206 -0.3624 0.8070 -0.0206 0.2861 -0.1293 0.1431 33. (0.00038) RY*( 6) C 1 s( 4.22%)p 4.69( 19.79%)d18.00( 75.99%) 0.0000 0.0065 0.2053 -0.0038 0.0134 0.0576 0.0082 -0.2041 0.0282 -0.3897 -0.4023 0.6884 0.2000 -0.0545 0.2849 34. (0.00004) RY*( 7) C 1 s( 0.67%)p15.38( 10.30%)d99.99( 89.03%) 35. (0.00003) RY*( 8) C 1 s( 97.32%)p 0.00( 0.17%)d 0.03( 2.51%) 36. (0.00001) RY*( 9) C 1 s( 3.21%)p 0.34( 1.10%)d29.77( 95.69%) 37. (0.00001) RY*(10) C 1 s( 0.27%)p30.44( 8.28%)d99.99( 91.44%) 38. (0.00094) RY*( 1) H 2 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.1182 0.0794 -0.0023 39. (0.00005) RY*( 2) H 2 s( 1.77%)p55.39( 98.23%) 40. (0.00005) RY*( 3) H 2 s( 0.02%)p99.99( 99.98%) 41. (0.00001) RY*( 4) H 2 s( 0.29%)p99.99( 99.71%) 42. (0.00094) RY*( 1) H 3 s( 97.98%)p 0.02( 2.02%) -0.0020 0.9898 0.1179 -0.0419 0.0677 43. (0.00005) RY*( 2) H 3 s( 1.70%)p57.67( 98.30%) 44. (0.00005) RY*( 3) H 3 s( 0.08%)p99.99( 99.92%) 45. (0.00001) RY*( 4) H 3 s( 0.29%)p99.99( 99.71%) 46. (0.00309) RY*( 1) C 4 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0266 -0.0017 0.0102 0.4765 0.0048 0.1386 -0.0173 -0.8148 0.1089 0.0152 -0.2479 -0.1178 0.0356 47. (0.00283) RY*( 2) C 4 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 -0.0015 0.0071 -0.0035 -0.0183 -0.7729 -0.0072 -0.2533 -0.0116 -0.4983 -0.1724 0.0030 -0.1572 0.1752 -0.0671 48. (0.00149) RY*( 3) C 4 s( 59.54%)p 0.65( 38.87%)d 0.03( 1.60%) 0.0000 -0.0069 0.7716 0.0035 -0.0156 0.1781 0.0438 -0.5953 0.0002 0.0206 -0.0535 0.0088 0.0363 -0.0906 -0.0592 49. (0.00029) RY*( 4) C 4 s( 37.68%)p 1.56( 58.65%)d 0.10( 3.68%) 0.0000 0.0167 0.5872 0.1778 0.0107 -0.2396 -0.0337 0.7265 -0.0001 0.0008 -0.0949 -0.0234 0.0147 -0.1383 -0.0885 50. (0.00002) RY*( 5) C 4 s( 0.97%)p 4.70( 4.58%)d96.93( 94.44%) 51. (0.00001) RY*( 6) C 4 s( 0.04%)p 2.65( 0.12%)d99.99( 99.84%) 52. (0.00002) RY*( 7) C 4 s( 0.17%)p50.04( 8.70%)d99.99( 91.13%) 53. (0.00002) RY*( 8) C 4 s( 6.97%)p 0.61( 4.26%)d12.74( 88.78%) 54. (0.00001) RY*( 9) C 4 s( 0.99%)p 0.73( 0.73%)d99.57( 98.29%) 55. (0.00000) RY*(10) C 4 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 56. (0.00050) RY*( 1) H 5 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0041 -0.0305 0.0289 57. (0.00005) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 58. (0.00005) RY*( 3) H 5 s( 0.00%)p 1.00(100.00%) 59. (0.00000) RY*( 4) H 5 s( 0.23%)p99.99( 99.77%) 60. (0.00048) RY*( 1) H 6 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0085 -0.0314 -0.0301 61. (0.00005) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 62. (0.00005) RY*( 3) H 6 s( 0.00%)p 1.00(100.00%) 63. (0.00000) RY*( 4) H 6 s( 0.25%)p99.99( 99.75%) 64. (0.00062) RY*( 1) H 7 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0062 -0.0332 -0.0238 65. (0.00006) RY*( 2) H 7 s( 0.09%)p99.99( 99.91%) 66. (0.00005) RY*( 3) H 7 s( 0.05%)p99.99( 99.95%) 67. (0.00001) RY*( 4) H 7 s( 0.09%)p99.99( 99.91%) 68. (0.00310) RY*( 1) C 8 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.90%) 0.0000 0.0025 0.0056 -0.0008 0.0027 0.0305 0.0113 0.4639 0.0202 0.8333 0.1396 0.2513 0.0694 0.0262 0.0293 69. (0.00303) RY*( 2) C 8 s( 0.00%)p 1.00( 90.34%)d 0.11( 9.66%) 0.0000 -0.0001 0.0003 0.0000 -0.0001 -0.0012 -0.0181 -0.8303 0.0100 0.4621 -0.2585 0.1441 0.0462 -0.0417 -0.0715 70. (0.00137) RY*( 3) C 8 s( 61.06%)p 0.61( 37.06%)d 0.03( 1.88%) 0.0000 -0.0071 0.7813 0.0068 0.0440 -0.6071 -0.0013 0.0055 -0.0021 0.0081 0.0049 0.0084 0.0097 0.1209 -0.0633 71. (0.00027) RY*( 4) C 8 s( 36.52%)p 1.66( 60.49%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1890 -0.0351 0.7761 0.0007 -0.0192 0.0012 -0.0324 0.0132 0.0227 0.0026 0.1486 -0.0841 72. (0.00001) RY*( 5) C 8 s( 0.07%)p99.99( 8.72%)d99.99( 91.21%) 73. (0.00002) RY*( 6) C 8 s( 0.21%)p40.37( 8.46%)d99.99( 91.33%) 74. (0.00001) RY*( 7) C 8 s( 0.08%)p 8.62( 0.70%)d99.99( 99.22%) 75. (0.00002) RY*( 8) C 8 s( 5.00%)p 0.09( 0.45%)d18.92( 94.55%) 76. (0.00001) RY*( 9) C 8 s( 1.23%)p 0.56( 0.69%)d79.87( 98.09%) 77. (0.00000) RY*(10) C 8 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 78. (0.00051) RY*( 1) H 9 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0293 0.0320 -0.0131 79. (0.00005) RY*( 2) H 9 s( 0.00%)p 1.00(100.00%) 80. (0.00006) RY*( 3) H 9 s( 0.02%)p99.99( 99.98%) 81. (0.00000) RY*( 4) H 9 s( 0.24%)p99.99( 99.76%) 82. (0.00046) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0205 -0.0189 -0.0326 83. (0.00005) RY*( 2) H 10 s( 0.00%)p 1.00(100.00%) 84. (0.00005) RY*( 3) H 10 s( 0.00%)p 1.00(100.00%) 85. (0.00000) RY*( 4) H 10 s( 0.23%)p99.99( 99.77%) 86. (0.00051) RY*( 1) H 11 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0293 -0.0274 0.0211 87. (0.00005) RY*( 2) H 11 s( 0.01%)p 1.00( 99.99%) 88. (0.00005) RY*( 3) H 11 s( 0.01%)p99.99( 99.99%) 89. (0.00000) RY*( 4) H 11 s( 0.24%)p99.99( 99.76%) 90. (0.00309) RY*( 1) C 12 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0270 -0.0018 0.0101 0.4764 -0.0174 -0.7748 -0.0045 -0.2878 -0.0411 0.1019 -0.1481 -0.2043 -0.1139 91. (0.00283) RY*( 2) C 12 s( 0.01%)p 1.00( 91.02%)d 0.10( 8.97%) 0.0000 -0.0015 0.0073 -0.0035 -0.0184 -0.7728 -0.0064 -0.3044 -0.0120 -0.4689 0.0887 -0.1477 -0.0529 0.0851 -0.2235 92. (0.00149) RY*( 3) C 12 s( 59.57%)p 0.65( 38.83%)d 0.03( 1.60%) 0.0000 -0.0069 0.7718 0.0035 -0.0156 0.1781 -0.0217 0.3160 0.0380 -0.5045 0.0344 -0.0420 -0.0655 -0.0025 0.0935 93. (0.00029) RY*( 4) C 12 s( 37.64%)p 1.56( 58.69%)d 0.10( 3.67%) 0.0000 0.0167 0.5870 0.1777 0.0107 -0.2398 0.0168 -0.3629 -0.0292 0.6296 0.0273 -0.0941 -0.1190 -0.0226 0.1117 94. (0.00001) RY*( 5) C 12 s( 0.20%)p 5.05( 1.02%)d99.99( 98.78%) 95. (0.00002) RY*( 6) C 12 s( 0.77%)p 4.81( 3.70%)d99.99( 95.53%) 96. (0.00002) RY*( 7) C 12 s( 2.76%)p 1.06( 2.91%)d34.23( 94.33%) 97. (0.00001) RY*( 8) C 12 s( 1.87%)p 2.45( 4.58%)d50.09( 93.56%) 98. (0.00002) RY*( 9) C 12 s( 3.53%)p 1.75( 6.18%)d25.59( 90.29%) 99. (0.00000) RY*(10) C 12 s( 93.56%)p 0.03( 2.37%)d 0.04( 4.07%) 100. (0.00062) RY*( 1) H 13 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 0.0063 -0.0039 -0.0408 101. (0.00005) RY*( 2) H 13 s( 0.00%)p 1.00(100.00%) 102. (0.00006) RY*( 3) H 13 s( 0.14%)p99.99( 99.86%) 103. (0.00001) RY*( 4) H 13 s( 0.09%)p99.99( 99.91%) 104. (0.00048) RY*( 1) H 14 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0086 -0.0107 -0.0421 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( 0.25%)p99.99( 99.75%) 108. (0.00050) RY*( 1) H 15 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0038 0.0404 -0.0115 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( 0.23%)p99.99( 99.77%) 112. (0.00075) RY*( 1) N 16 s( 71.66%)p 0.10( 6.99%)d 0.30( 21.35%) 0.0000 0.0011 0.8465 -0.0028 0.0035 -0.2608 0.0019 0.0423 0.0023 -0.0077 -0.1834 -0.3980 0.1070 0.0823 -0.0566 113. (0.00075) RY*( 2) N 16 s( 0.48%)p49.50( 23.68%)d99.99( 75.84%) 0.0000 0.0001 0.0692 -0.0002 0.0003 -0.0240 -0.0059 -0.4198 0.0037 0.2448 -0.4196 0.1989 -0.3614 0.3276 0.5522 114. (0.00068) RY*( 3) N 16 s( 14.40%)p 0.02( 0.22%)d 5.93( 85.38%) 0.0000 0.0008 0.3788 0.0225 -0.0029 0.0450 0.0035 -0.0053 0.0059 -0.0106 0.2608 0.4622 -0.6484 -0.2786 -0.2721 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 10.06%)d 8.94( 89.94%) 0.0000 0.0000 0.0012 -0.0004 0.0001 0.0050 0.0141 0.2728 -0.0082 -0.1608 -0.7660 0.4393 0.1774 -0.1445 -0.2594 116. (0.00061) RY*( 5) N 16 s( 5.16%)p 7.56( 39.03%)d10.81( 55.81%) 0.0000 0.0008 0.2243 -0.0362 0.0150 0.5762 -0.0033 -0.1233 -0.0053 -0.2069 0.1456 0.2414 0.2232 0.6221 -0.2044 117. (0.00057) RY*( 6) N 16 s( 6.27%)p 0.43( 2.67%)d14.53( 91.06%) 0.0000 0.0000 0.2495 0.0209 -0.0107 -0.1506 -0.0094 0.0312 -0.0163 0.0512 0.2986 0.5188 0.5212 -0.2268 0.4788 118. (0.00040) RY*( 7) N 16 s( 1.68%)p32.02( 53.64%)d26.67( 44.68%) 0.0000 0.0003 0.1162 -0.0570 -0.0088 0.5872 0.0033 -0.2206 0.0058 -0.3779 -0.1394 -0.2443 -0.0134 -0.5283 0.2974 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.20%)d 0.51( 33.80%) 0.0000 0.0000 0.0014 0.0002 0.0000 0.0017 0.0079 -0.7019 -0.0046 0.4113 -0.0565 0.0329 0.2897 -0.2501 -0.4327 120. (0.00020) RY*( 9) N 16 s( 0.92%)p99.99( 97.19%)d 2.07( 1.89%) 0.0000 0.0032 0.0951 0.0095 -0.0039 0.4766 -0.0002 0.4353 -0.0003 0.7451 -0.0461 -0.0801 0.0089 -0.0832 0.0583 121. (0.00001) RY*(10) N 16 s( 99.44%)p 0.00( 0.45%)d 0.00( 0.11%) 122. (0.01851) 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 -0.0091 0.0069 -0.0167 0.0070 0.0123 0.0010 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 0.0013 0.0004 0.0001 0.0000 -0.0204 -0.7992 0.0119 0.4639 0.3288 -0.1904 -0.0171 0.0155 0.0259 124. (0.00211) RY*( 3) C 17 s( 15.15%)p 5.24( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3818 0.0735 0.0214 0.1526 0.0155 0.4407 0.0268 0.7587 -0.1138 -0.1948 -0.0330 0.0257 -0.0371 125. (0.00086) RY*( 4) C 17 s( 67.53%)p 0.32( 21.74%)d 0.16( 10.73%) 0.0000 -0.0087 0.7568 0.3202 0.0324 0.3297 -0.0004 -0.1639 -0.0006 -0.2843 0.1553 0.2690 0.0470 -0.0631 0.0679 126. (0.00009) RY*( 5) C 17 s( 66.83%)p 0.06( 4.04%)d 0.44( 29.13%) 127. (0.00002) RY*( 6) C 17 s( 1.64%)p 8.65( 14.18%)d51.33( 84.18%) 128. (0.00002) RY*( 7) C 17 s( 6.58%)p 2.02( 13.30%)d12.17( 80.12%) 129. (0.00002) RY*( 8) C 17 s( 19.39%)p 0.01( 0.15%)d 4.15( 80.46%) 130. (0.00002) RY*( 9) C 17 s( 4.36%)p 0.11( 0.49%)d21.84( 95.15%) 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( 72.03%)p 0.38( 27.09%)d 0.01( 0.89%) 0.0000 0.0254 0.8481 0.0180 -0.0363 0.5013 0.0005 -0.0679 0.0008 -0.1168 -0.0228 -0.0397 0.0001 -0.0713 0.0412 133. (0.00016) RY*( 2) N 18 s( 21.23%)p 2.90( 61.55%)d 0.81( 17.22%) 0.0000 -0.0221 0.4449 -0.1177 -0.0033 -0.7480 -0.0005 -0.1179 -0.0008 -0.2051 -0.0238 -0.0403 0.0046 0.3584 -0.2039 134. (0.00001) RY*( 3) N 18 s( 1.90%)p46.35( 88.02%)d 5.31( 10.08%) 135. (0.00002) RY*( 4) N 18 s( 4.83%)p17.20( 83.09%)d 2.50( 12.08%) 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( 9.66%)d99.99( 90.32%) 138. (0.00000) RY*( 7) N 18 s( 0.06%)p81.09( 5.15%)d99.99( 94.79%) 139. (0.00000) RY*( 8) N 18 s( 0.00%)p 1.00( 0.12%)d99.99( 99.88%) 140. (0.00000) RY*( 9) N 18 s( 2.96%)p 6.08( 17.98%)d26.73( 79.06%) 141. (0.00000) RY*(10) N 18 s( 0.82%)p 5.86( 4.80%)d99.99( 94.38%) 142. (0.01270) BD*( 1) C 1 - H 2 ( 34.60%) 0.5883* C 1 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 0.3132 -0.0061 -0.7992 0.0078 0.0299 -0.0251 0.0103 -0.0009 0.0034 0.0142 0.0117 ( 65.40%) -0.8087* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0079 0.0221 0.0023 143. (0.01270) BD*( 1) C 1 - H 3 ( 34.60%) 0.5882* C 1 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5110 -0.0071 0.0006 0.3143 -0.0061 0.4244 -0.0256 -0.6773 -0.0057 -0.0059 0.0085 0.0166 0.0027 -0.0082 ( 65.40%) -0.8087* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 -0.0080 -0.0091 0.0203 144. (0.04331) BD*( 1) C 1 - N 16 ( 64.52%) 0.8033* C 1 s( 20.81%)p 3.80( 79.05%)d 0.01( 0.14%) 0.0000 0.4557 -0.0204 0.0000 -0.2703 -0.0135 -0.4233 -0.0136 -0.7330 -0.0236 0.0082 0.0142 0.0267 -0.0044 0.0203 ( 35.48%) -0.5956* N 16 s( 24.07%)p 3.15( 75.89%)d 0.00( 0.04%) 0.0000 0.4907 -0.0010 0.0003 0.3072 -0.0037 0.4074 0.0011 0.7060 0.0020 0.0055 0.0096 0.0127 -0.0017 0.0095 145. (0.02336) BD*( 1) C 1 - C 17 ( 48.65%) 0.6975* C 1 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0093 -0.0016 -0.8538 -0.0035 -0.0026 -0.0082 -0.0057 -0.0142 0.0012 0.0020 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 0.6914 -0.0067 0.0157 -0.0071 0.0279 -0.0124 -0.0021 -0.0037 -0.0008 -0.0170 0.0093 146. (0.00443) BD*( 1) C 4 - H 5 ( 36.52%) 0.6043* C 4 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 0.2974 -0.0138 0.3793 0.0206 -0.7089 0.0123 -0.0058 0.0132 0.0117 -0.0009 -0.0136 ( 63.48%) -0.7968* H 5 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0057 -0.0143 0.0173 147. (0.00412) BD*( 1) C 4 - H 6 ( 36.34%) 0.6028* C 4 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.3160 -0.0147 0.3708 0.0186 0.7045 -0.0119 -0.0058 -0.0138 -0.0112 -0.0015 -0.0131 ( 63.66%) -0.7979* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0062 -0.0138 -0.0175 148. (0.00556) BD*( 1) C 4 - H 7 ( 35.86%) 0.5988* C 4 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.8540 0.0076 -0.0136 0.0267 0.0107 0.0010 -0.0049 0.0004 0.0000 -0.0191 0.0110 ( 64.14%) -0.8009* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0231 -0.0040 -0.0003 149. (0.01788) BD*( 1) C 4 - N 16 ( 66.88%) 0.8178* C 4 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2844 0.0135 -0.8447 -0.0370 -0.0093 0.0015 0.0215 0.0000 -0.0009 0.0284 0.0205 ( 33.12%) -0.5755* N 16 s( 25.36%)p 2.94( 74.61%)d 0.00( 0.03%) 0.0000 -0.5036 0.0013 0.0001 -0.2810 0.0006 0.8168 0.0000 0.0007 0.0016 0.0094 -0.0004 0.0005 0.0119 0.0087 150. (0.00470) BD*( 1) C 8 - H 9 ( 36.45%) 0.6037* C 8 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 0.2515 0.0239 -0.8189 0.0140 -0.0043 0.0011 0.0076 0.0000 -0.0003 0.0186 0.0111 ( 63.55%) -0.7972* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0113 0.0203 -0.0003 151. (0.00406) BD*( 1) C 8 - H 10 ( 36.19%) 0.6015* C 8 s( 26.51%)p 2.77( 73.44%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.2773 0.0213 0.4053 -0.0079 0.7018 -0.0137 -0.0043 -0.0075 -0.0159 0.0040 -0.0129 ( 63.81%) -0.7988* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0115 -0.0101 -0.0174 152. (0.00470) BD*( 1) C 8 - H 11 ( 36.45%) 0.6037* C 8 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5146 -0.0037 0.0004 0.2523 0.0239 0.4050 -0.0061 -0.7115 0.0127 -0.0039 0.0066 0.0162 0.0043 -0.0137 ( 63.55%) -0.7972* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0113 -0.0104 0.0174 153. (0.01630) BD*( 1) C 8 - N 16 ( 66.64%) 0.8163* C 8 s( 20.56%)p 3.86( 79.27%)d 0.01( 0.17%) -0.0003 -0.4528 0.0236 -0.0025 -0.8894 -0.0380 0.0096 0.0022 0.0156 0.0037 0.0007 0.0012 -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 0.8643 -0.0009 -0.0121 0.0022 -0.0203 0.0037 0.0009 0.0014 -0.0005 -0.0156 0.0087 154. (0.00556) BD*( 1) C 12 - H 13 ( 35.86%) 0.5988* C 12 s( 26.91%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 -0.8540 0.0076 0.0172 -0.0125 -0.0060 0.0236 0.0028 -0.0040 0.0000 -0.0190 0.0110 ( 64.14%) -0.8009* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 0.0231 0.0017 -0.0036 155. (0.00412) BD*( 1) C 12 - H 14 ( 36.34%) 0.6028* C 12 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 0.3169 -0.0147 0.4236 -0.0196 0.6736 0.0101 -0.0091 -0.0119 -0.0160 0.0026 -0.0058 ( 63.66%) -0.7979* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0062 -0.0082 -0.0207 156. (0.00444) BD*( 1) C 12 - H 15 ( 36.52%) 0.6043* C 12 s( 26.37%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5135 -0.0034 0.0004 0.2963 -0.0137 -0.8040 0.0003 -0.0269 0.0240 0.0143 0.0016 -0.0048 0.0134 0.0110 ( 63.48%) -0.7967* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0056 0.0222 -0.0037 157. (0.01787) BD*( 1) C 12 - N 16 ( 66.88%) 0.8178* C 12 s( 20.23%)p 3.93( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 0.2847 0.0135 0.4146 0.0199 -0.7359 -0.0312 -0.0108 0.0187 0.0272 0.0041 -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 -0.2815 0.0006 -0.4078 0.0014 0.7076 0.0008 -0.0050 0.0079 0.0119 0.0020 -0.0084 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 0.0646 -0.0021 0.0025 -0.0028 0.0044 -0.0002 -0.0003 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 -0.7373 -0.0081 -0.0167 0.0003 -0.0299 0.0005 0.0020 0.0037 0.0004 0.0520 -0.0298 159. (0.02866) 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 0.0006 0.0000 0.8655 -0.0138 -0.5002 0.0080 0.0202 -0.0117 -0.0012 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 0.0006 0.0000 0.8640 0.0124 -0.4993 -0.0072 -0.0551 0.0319 -0.0016 0.0012 0.0023 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 0.0256 -0.0157 -0.0026 -0.0209 0.0024 0.4998 -0.0113 0.8648 -0.0195 0.0101 0.0175 -0.0012 -0.0001 -0.0007 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.47( 0.40%) 0.0000 0.0160 -0.0026 0.0004 -0.0316 -0.0017 0.4990 0.0077 0.8634 0.0133 -0.0317 -0.0549 -0.0024 0.0029 -0.0034 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 ======================================================================================== 3. BD ( 1) C 1 - N 16 144.8 234.8 145.4 237.0 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 89.0 0.5 89.9 0.0 1.0 92.3 181.3 1.5 18. BD ( 2) C 17 - N 18 89.0 0.5 120.0 90.0 90.0 120.0 90.0 90.0 19. BD ( 3) C 17 - N 18 89.0 0.5 30.0 92.2 90.0 30.1 93.8 89.2 27. LP ( 1) N 18 -- -- 89.1 0.5 -- -- -- -- 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 /123. RY*( 2) C 17 1.12 1.45 0.036 1. BD ( 1) C 1 - H 2 /145. BD*( 1) C 1 - C 17 0.97 0.99 0.028 1. BD ( 1) C 1 - H 2 /149. BD*( 1) C 4 - N 16 2.64 0.78 0.041 1. BD ( 1) C 1 - H 2 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 1. BD ( 1) C 1 - H 2 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 1. BD ( 1) C 1 - H 2 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 2. BD ( 1) C 1 - H 3 /123. RY*( 2) C 17 1.12 1.45 0.036 2. BD ( 1) C 1 - H 3 /145. BD*( 1) C 1 - C 17 0.97 0.99 0.028 2. BD ( 1) C 1 - H 3 /157. BD*( 1) C 12 - N 16 2.63 0.78 0.041 2. BD ( 1) C 1 - H 3 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 2. BD ( 1) C 1 - H 3 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 2. BD ( 1) C 1 - H 3 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 3. BD ( 1) C 1 - N 16 / 47. RY*( 2) C 4 0.86 1.60 0.033 3. BD ( 1) C 1 - N 16 / 68. RY*( 1) C 8 1.30 1.60 0.041 3. BD ( 1) C 1 - N 16 / 91. RY*( 2) C 12 0.86 1.60 0.033 3. BD ( 1) C 1 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 3. BD ( 1) C 1 - N 16 /147. BD*( 1) C 4 - H 6 0.95 1.19 0.030 3. BD ( 1) C 1 - N 16 /149. BD*( 1) C 4 - N 16 0.53 0.97 0.020 3. BD ( 1) C 1 - N 16 /151. BD*( 1) C 8 - H 10 0.97 1.19 0.031 3. BD ( 1) C 1 - N 16 /155. BD*( 1) C 12 - H 14 0.95 1.19 0.030 3. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.53 0.97 0.020 3. BD ( 1) C 1 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 3. BD ( 1) C 1 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 4. BD ( 1) C 1 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 4. BD ( 1) C 1 - C 17 /142. BD*( 1) C 1 - H 2 0.61 1.16 0.024 4. BD ( 1) C 1 - C 17 /143. BD*( 1) C 1 - H 3 0.61 1.16 0.024 4. BD ( 1) C 1 - C 17 /153. BD*( 1) C 8 - N 16 1.53 0.96 0.034 4. BD ( 1) C 1 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 5. BD ( 1) C 4 - H 5 /157. BD*( 1) C 12 - N 16 2.59 0.77 0.040 6. BD ( 1) C 4 - H 6 /144. BD*( 1) C 1 - N 16 3.00 0.74 0.042 7. BD ( 1) C 4 - H 7 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 8. BD ( 1) C 4 - N 16 / 28. RY*( 1) C 1 1.22 1.81 0.042 8. BD ( 1) C 4 - N 16 / 69. RY*( 2) C 8 0.96 1.60 0.035 8. BD ( 1) C 4 - N 16 / 90. RY*( 1) C 12 1.27 1.59 0.040 8. BD ( 1) C 4 - N 16 /142. BD*( 1) C 1 - H 2 0.99 1.17 0.030 8. BD ( 1) C 4 - N 16 /144. BD*( 1) C 1 - N 16 0.56 0.94 0.021 8. BD ( 1) C 4 - N 16 /150. BD*( 1) C 8 - H 9 1.06 1.18 0.032 8. BD ( 1) C 4 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 8. BD ( 1) C 4 - N 16 /156. BD*( 1) C 12 - H 15 1.01 1.19 0.031 8. BD ( 1) C 4 - N 16 /157. BD*( 1) C 12 - N 16 0.64 0.96 0.022 9. BD ( 1) C 8 - H 9 /149. BD*( 1) C 4 - N 16 2.55 0.77 0.040 10. BD ( 1) C 8 - H 10 /144. BD*( 1) C 1 - N 16 2.64 0.74 0.040 11. BD ( 1) C 8 - H 11 /157. BD*( 1) C 12 - N 16 2.55 0.77 0.040 12. BD ( 1) C 8 - N 16 / 29. RY*( 2) C 1 1.13 1.57 0.038 12. BD ( 1) C 8 - N 16 / 47. RY*( 2) C 4 0.82 1.59 0.032 12. BD ( 1) C 8 - N 16 / 91. RY*( 2) C 12 0.82 1.60 0.032 12. BD ( 1) C 8 - N 16 /144. BD*( 1) C 1 - N 16 0.71 0.94 0.023 12. BD ( 1) C 8 - N 16 /145. BD*( 1) C 1 - C 17 1.59 1.18 0.039 12. BD ( 1) C 8 - N 16 /148. BD*( 1) C 4 - H 7 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /149. BD*( 1) C 4 - N 16 0.68 0.97 0.023 12. BD ( 1) C 8 - N 16 /154. BD*( 1) C 12 - H 13 1.05 1.20 0.032 12. BD ( 1) C 8 - N 16 /157. BD*( 1) C 12 - N 16 0.68 0.97 0.023 13. BD ( 1) C 12 - H 13 /153. BD*( 1) C 8 - N 16 2.58 0.76 0.040 14. BD ( 1) C 12 - H 14 /144. BD*( 1) C 1 - N 16 3.00 0.74 0.042 15. BD ( 1) C 12 - H 15 /149. BD*( 1) C 4 - N 16 2.59 0.77 0.040 16. BD ( 1) C 12 - N 16 / 28. RY*( 1) C 1 1.22 1.81 0.042 16. BD ( 1) C 12 - N 16 / 46. RY*( 1) C 4 1.27 1.59 0.040 16. BD ( 1) C 12 - N 16 / 69. RY*( 2) C 8 0.93 1.60 0.035 16. BD ( 1) C 12 - N 16 /143. BD*( 1) C 1 - H 3 0.99 1.17 0.030 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 1 - N 16 0.56 0.94 0.021 16. BD ( 1) C 12 - N 16 /146. BD*( 1) C 4 - H 5 1.01 1.19 0.031 16. BD ( 1) C 12 - N 16 /149. BD*( 1) C 4 - N 16 0.64 0.96 0.022 16. BD ( 1) C 12 - N 16 /152. BD*( 1) C 8 - H 11 1.06 1.18 0.032 16. BD ( 1) C 12 - N 16 /153. BD*( 1) C 8 - N 16 0.71 0.96 0.023 17. BD ( 1) C 17 - N 18 / 30. RY*( 3) C 1 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 /145. BD*( 1) C 1 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /142. BD*( 1) C 1 - H 2 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /143. BD*( 1) C 1 - H 3 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 31. RY*( 4) C 1 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /142. BD*( 1) C 1 - H 2 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /143. BD*( 1) C 1 - H 3 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /144. BD*( 1) C 1 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.56 10.82 0.069 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.56 10.82 0.069 20. CR ( 1) C 1 /120. RY*( 9) N 16 0.74 11.12 0.081 20. CR ( 1) C 1 /122. RY*( 1) C 17 1.23 10.86 0.104 20. CR ( 1) C 1 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 21. CR ( 1) C 4 / 56. RY*( 1) H 5 0.53 10.76 0.068 21. CR ( 1) C 4 / 60. RY*( 1) H 6 0.54 10.76 0.068 21. CR ( 1) C 4 / 64. RY*( 1) H 7 0.62 10.81 0.073 22. CR ( 1) C 8 / 78. RY*( 1) H 9 0.54 10.77 0.068 22. CR ( 1) C 8 / 82. RY*( 1) H 10 0.55 10.76 0.069 22. CR ( 1) C 8 / 86. RY*( 1) H 11 0.54 10.77 0.068 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.62 10.81 0.073 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.54 10.76 0.068 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.53 10.76 0.068 24. CR ( 1) N 16 / 48. RY*( 3) C 4 0.78 15.39 0.098 24. CR ( 1) N 16 / 70. RY*( 3) C 8 0.76 15.43 0.097 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.78 15.39 0.098 25. CR ( 1) C 17 / 29. RY*( 2) C 1 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 /145. BD*( 1) C 1 - 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 /145. BD*( 1) C 1 - 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 1.97038 -0.74003 159(v),158(v),149(v),123(v) 160(v),145(g) 2. BD ( 1) C 1 - H 3 1.97041 -0.74005 159(v),158(v),157(v),123(v) 160(v),145(g) 3. BD ( 1) C 1 - N 16 1.97746 -0.92414 160(v),158(v),68(v),151(v) 155(v),147(v),91(v),47(v) 124(v),157(g),149(g) 4. BD ( 1) C 1 - C 17 1.98886 -0.91559 158(g),132(v),153(v),143(g) 142(g) 5. BD ( 1) C 4 - H 5 1.99102 -0.72198 157(v) 6. BD ( 1) C 4 - H 6 1.98975 -0.72133 144(v) 7. BD ( 1) C 4 - H 7 1.98996 -0.72016 153(v) 8. BD ( 1) C 4 - N 16 1.98448 -0.92019 90(v),28(v),150(v),156(v) 142(v),69(v),153(g),157(g) 144(g) 9. BD ( 1) C 8 - H 9 1.99103 -0.72682 149(v) 10. BD ( 1) C 8 - H 10 1.98974 -0.72528 144(v) 11. BD ( 1) C 8 - H 11 1.99103 -0.72682 157(v) 12. BD ( 1) C 8 - N 16 1.98349 -0.92278 145(v),29(v),154(v),148(v) 47(v),91(v),144(g),157(g) 149(g) 13. BD ( 1) C 12 - H 13 1.98997 -0.72016 153(v) 14. BD ( 1) C 12 - H 14 1.98976 -0.72137 144(v) 15. BD ( 1) C 12 - H 15 1.99101 -0.72197 149(v) 16. BD ( 1) C 12 - N 16 1.98447 -0.92017 46(v),28(v),152(v),146(v) 143(v),69(v),153(g),149(g) 144(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21721 145(g),122(g),30(v) 18. BD ( 2) C 17 - N 18 1.98640 -0.50922 143(v),142(v) 19. BD ( 3) C 17 - N 18 1.96828 -0.50996 144(v),143(v),142(v),31(v) 20. CR ( 1) C 1 1.99915 -10.34250 158(v),122(v),120(v),42(v) 38(v) 21. CR ( 1) C 4 1.99945 -10.30162 64(v),60(v),56(v) 22. CR ( 1) C 8 1.99946 -10.30705 82(v),78(v),86(v) 23. CR ( 1) C 12 1.99945 -10.30163 100(v),104(v),108(v) 24. CR ( 1) N 16 1.99950 -14.50020 48(v),92(v),70(v) 25. CR ( 1) C 17 1.99940 -10.27372 29(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25137 122(v),145(v) 27. LP ( 1) N 18 1.96784 -0.68178 122(v),145(v),126(v) 28. RY*( 1) C 1 0.00384 0.88533 29. RY*( 2) C 1 0.00324 0.64955 30. RY*( 3) C 1 0.00182 1.19163 31. RY*( 4) C 1 0.00064 1.18518 32. RY*( 5) C 1 0.00038 1.64622 33. RY*( 6) C 1 0.00038 1.63194 34. RY*( 7) C 1 0.00004 1.99912 35. RY*( 8) C 1 0.00003 4.09586 36. RY*( 9) C 1 0.00001 1.99042 37. RY*( 10) C 1 0.00001 1.97803 38. RY*( 1) H 2 0.00094 0.47838 39. RY*( 2) H 2 0.00005 2.16024 40. RY*( 3) H 2 0.00005 2.18990 41. RY*( 4) H 2 0.00001 2.74338 42. RY*( 1) H 3 0.00094 0.47812 43. RY*( 2) H 3 0.00005 2.15888 44. RY*( 3) H 3 0.00005 2.19133 45. RY*( 4) H 3 0.00001 2.74349 46. RY*( 1) C 4 0.00309 0.66724 47. RY*( 2) C 4 0.00283 0.67218 48. RY*( 3) C 4 0.00149 0.88962 49. RY*( 4) C 4 0.00029 0.83163 50. RY*( 5) C 4 0.00002 1.88352 51. RY*( 6) C 4 0.00001 2.03022 52. RY*( 7) C 4 0.00002 1.98534 53. RY*( 8) C 4 0.00002 2.17755 54. RY*( 9) C 4 0.00001 2.12024 55. RY*( 10) C 4 0.00000 3.83380 56. RY*( 1) H 5 0.00050 0.46290 57. RY*( 2) H 5 0.00005 2.16231 58. RY*( 3) H 5 0.00005 2.14844 59. RY*( 4) H 5 0.00000 2.76599 60. RY*( 1) H 6 0.00048 0.46249 61. RY*( 2) H 6 0.00005 2.16503 62. RY*( 3) H 6 0.00005 2.14760 63. RY*( 4) H 6 0.00000 2.76647 64. RY*( 1) H 7 0.00062 0.50561 65. RY*( 2) H 7 0.00006 2.18191 66. RY*( 3) H 7 0.00005 2.16883 67. RY*( 4) H 7 0.00001 2.75520 68. RY*( 1) C 8 0.00310 0.67174 69. RY*( 2) C 8 0.00303 0.67757 70. RY*( 3) C 8 0.00137 0.93158 71. RY*( 4) C 8 0.00027 0.82927 72. RY*( 5) C 8 0.00001 1.87260 73. RY*( 6) C 8 0.00002 1.87829 74. RY*( 7) C 8 0.00001 2.13562 75. RY*( 8) C 8 0.00002 2.11499 76. RY*( 9) C 8 0.00001 2.12092 77. RY*( 10) C 8 0.00000 3.86303 78. RY*( 1) H 9 0.00051 0.46164 79. RY*( 2) H 9 0.00005 2.14660 80. RY*( 3) H 9 0.00006 2.15911 81. RY*( 4) H 9 0.00000 2.75733 82. RY*( 1) H 10 0.00046 0.45753 83. RY*( 2) H 10 0.00005 2.15494 84. RY*( 3) H 10 0.00005 2.15878 85. RY*( 4) H 10 0.00000 2.76447 86. RY*( 1) H 11 0.00051 0.46158 87. RY*( 2) H 11 0.00005 2.14990 88. RY*( 3) H 11 0.00005 2.15589 89. RY*( 4) H 11 0.00000 2.75736 90. RY*( 1) C 12 0.00309 0.66720 91. RY*( 2) C 12 0.00283 0.67249 92. RY*( 3) C 12 0.00149 0.89029 93. RY*( 4) C 12 0.00029 0.83112 94. RY*( 5) C 12 0.00001 1.99181 95. RY*( 6) C 12 0.00002 1.92298 96. RY*( 7) C 12 0.00002 2.03478 97. RY*( 8) C 12 0.00001 2.21171 98. RY*( 9) C 12 0.00002 2.03514 99. RY*( 10) C 12 0.00000 3.83438 100. RY*( 1) H 13 0.00062 0.50551 101. RY*( 2) H 13 0.00005 2.16383 102. RY*( 3) H 13 0.00006 2.18682 103. RY*( 4) H 13 0.00001 2.75519 104. RY*( 1) H 14 0.00048 0.46246 105. RY*( 2) H 14 0.00005 2.16450 106. RY*( 3) H 14 0.00005 2.14814 107. RY*( 4) H 14 0.00000 2.76650 108. RY*( 1) H 15 0.00050 0.46308 109. RY*( 2) H 15 0.00005 2.16280 110. RY*( 3) H 15 0.00005 2.14791 111. RY*( 4) H 15 0.00000 2.76587 112. RY*( 1) N 16 0.00075 1.51344 113. RY*( 2) N 16 0.00075 1.57120 114. RY*( 3) N 16 0.00068 1.71973 115. RY*( 4) N 16 0.00065 1.94849 116. RY*( 5) N 16 0.00061 1.73033 117. RY*( 6) N 16 0.00057 2.03445 118. RY*( 7) N 16 0.00040 1.26472 119. RY*( 8) N 16 0.00022 1.12395 120. RY*( 9) N 16 0.00020 0.77758 121. RY*( 10) N 16 0.00001 3.81922 122. RY*( 1) C 17 0.01851 0.52132 123. RY*( 2) C 17 0.00266 0.70688 124. RY*( 3) C 17 0.00211 0.69743 125. RY*( 4) C 17 0.00086 0.93523 126. RY*( 5) C 17 0.00009 3.80457 127. RY*( 6) C 17 0.00002 2.00434 128. RY*( 7) C 17 0.00002 2.01544 129. RY*( 8) C 17 0.00002 2.50228 130. RY*( 9) C 17 0.00002 1.84889 131. RY*( 10) C 17 0.00000 1.61527 132. RY*( 1) N 18 0.00222 1.54134 133. RY*( 2) N 18 0.00016 1.12178 134. RY*( 3) N 18 0.00001 0.85057 135. RY*( 4) N 18 0.00002 0.97581 136. RY*( 5) N 18 0.00000 3.82140 137. RY*( 6) N 18 0.00000 1.56533 138. RY*( 7) N 18 0.00000 1.62758 139. RY*( 8) N 18 0.00000 1.57778 140. RY*( 9) N 18 0.00000 1.84309 141. RY*( 10) N 18 0.00000 1.64796 142. BD*( 1) C 1 - H 2 0.01270 0.24907 143. BD*( 1) C 1 - H 3 0.01270 0.24918 144. BD*( 1) C 1 - N 16 0.04331 0.01929 145. BD*( 1) C 1 - C 17 0.02336 0.25336 146. BD*( 1) C 4 - H 5 0.00443 0.26686 147. BD*( 1) C 4 - H 6 0.00412 0.26942 148. BD*( 1) C 4 - H 7 0.00556 0.27691 149. BD*( 1) C 4 - N 16 0.01788 0.04444 150. BD*( 1) C 8 - H 9 0.00470 0.26291 151. BD*( 1) C 8 - H 10 0.00406 0.26675 152. BD*( 1) C 8 - H 11 0.00470 0.26294 153. BD*( 1) C 8 - N 16 0.01630 0.04342 154. BD*( 1) C 12 - H 13 0.00556 0.27685 155. BD*( 1) C 12 - H 14 0.00412 0.26949 156. BD*( 1) C 12 - H 15 0.00444 0.26675 157. BD*( 1) C 12 - N 16 0.01787 0.04445 158. BD*( 1) C 17 - N 18 0.00989 0.71768 159. BD*( 2) C 17 - N 18 0.02866 -0.07051 160. BD*( 3) C 17 - N 18 0.01520 -0.07046 ------------------------------- Total Lewis 53.68735 ( 99.4210%) Valence non-Lewis 0.23956 ( 0.4436%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-29-10-2\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\13-O ct-2013\0\\# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity\ \[N(CH3)3(CH2CN)]+ NBO analysis\\1,1\C,0,0.333267,1.384729,1.235093\H, 0,-0.066677,2.402392,1.219009\H,0,-0.068214,0.863341,2.108459\C,0,0.31 2217,-0.768556,-0.019497\H,0,-0.055731,-1.2709,0.875701\H,0,-0.079731, -1.257807,-0.910885\H,0,1.401745,-0.773713,-0.03478\C,0,-1.685505,0.68 5032,0.021846\H,0,-2.027492,1.720379,0.024256\H,0,-2.056817,0.172655,- 0.865294\H,0,-2.028554,0.170335,0.919793\C,0,0.312885,1.375084,-1.2565 63\H,0,1.402429,1.363117,-1.269124\H,0,-0.080212,0.849005,-2.126162\H, 0,-0.053652,2.402038,-1.242429\N,0,-0.174399,0.664992,-0.011512\C,0,1. 792008,1.413171,1.286131\N,0,2.951388,1.423984,1.306251\\Version=ES64L -G09RevD.01\HF=-306.3937692\RMSD=4.370e-09\Dipole=-2.150274,-0.3591301 ,-0.624366\Quadrupole=-5.3929149,3.4051862,1.9877287,-3.2152994,-2.521 7392,-0.0683311\PG=C01 [X(C5H11N2)]\\@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 13 19:07:42 2013.