Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83629/Gau-22145.inp" -scrdir="/home/scan-user-1/run/83629/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22150. 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 19-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5771297.cx1b/rwf ---------------------------------------------------------------------- # rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultraf ine 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=-5,116=1/1,2,3; 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; ------------------------ [N(CH3)3(CH2CN)]+ energy ------------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C -3.02996 0.02523 1.34253 H -3.76391 0.75694 1.00574 H -2.8192 -0.68846 0.54546 H -3.39452 -0.49433 2.22827 C -0.68504 -0.23164 2.14628 C -2.02838 1.7668 2.78802 H 0.22763 0.3333 2.35533 H -0.49124 -0.91748 1.31689 H -2.39551 1.24126 3.66917 H -1.10359 2.29552 3.02112 H -2.78004 2.46827 2.42684 C -1.23215 1.47663 0.46706 H -1.03848 0.74547 -0.31834 H -1.98909 2.18684 0.13529 H -0.31457 2.00529 0.72691 N -1.75288 0.7596 1.69174 C -1.10553 -0.97356 3.33128 N -1.45977 -1.55151 4.27214 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.029955 0.025234 1.342527 2 1 0 -3.763910 0.756941 1.005739 3 1 0 -2.819195 -0.688462 0.545456 4 1 0 -3.394517 -0.494327 2.228265 5 6 0 -0.685035 -0.231640 2.146281 6 6 0 -2.028381 1.766804 2.788018 7 1 0 0.227632 0.333297 2.355327 8 1 0 -0.491240 -0.917479 1.316892 9 1 0 -2.395508 1.241262 3.669167 10 1 0 -1.103592 2.295517 3.021118 11 1 0 -2.780042 2.468265 2.426844 12 6 0 -1.232145 1.476627 0.467058 13 1 0 -1.038476 0.745467 -0.318343 14 1 0 -1.989089 2.186835 0.135289 15 1 0 -0.314571 2.005291 0.726914 16 7 0 -1.752878 0.759602 1.691743 17 6 0 -1.105532 -0.973557 3.331285 18 7 0 -1.459773 -1.551511 4.272140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089730 0.000000 3 H 1.090460 1.787047 0.000000 4 H 1.089670 1.787930 1.789003 0.000000 5 C 2.492118 3.428935 2.706652 2.723420 0.000000 6 C 2.475007 2.684847 3.418012 2.700438 2.492023 7 H 3.425279 4.234769 3.688195 3.717669 1.093533 8 H 2.708217 3.689290 2.463115 3.072242 1.093534 9 H 2.700834 3.033305 3.696068 2.467081 2.722929 10 H 3.418001 3.675087 4.239850 3.695968 2.706853 11 H 2.684512 2.432317 3.675062 3.032155 3.428886 12 C 2.470851 2.686625 2.685606 3.415020 2.457090 13 H 2.691321 3.030068 2.444025 3.684186 2.674701 14 H 2.685767 2.439727 3.020703 3.680272 3.404947 15 H 3.416565 3.678866 3.682713 4.241251 2.675015 16 N 1.513992 2.124819 2.132579 2.134284 1.526255 17 C 2.942133 3.933161 3.283103 2.585684 1.459963 18 N 3.678890 4.615991 4.059687 3.006376 2.619457 6 7 8 9 10 6 C 0.000000 7 H 2.707721 0.000000 8 H 3.425257 1.777516 0.000000 9 H 1.089680 3.071065 3.717472 0.000000 10 H 1.090462 2.462873 3.688184 1.788986 0.000000 11 H 1.089720 3.689080 4.234840 1.787952 1.787034 12 C 2.470840 2.646453 2.646299 3.415013 2.685207 13 H 3.416506 2.986875 2.395589 4.241177 3.682240 14 H 2.686064 3.643902 3.643693 3.680704 3.020584 15 H 2.691127 2.396096 2.986950 3.683869 2.443390 16 N 1.513994 2.131783 2.131864 2.134287 2.132569 17 C 2.942170 2.106582 2.106722 2.585271 3.283755 18 N 3.679286 3.173958 3.173884 3.006453 4.060979 11 12 13 14 15 11 H 0.000000 12 C 2.687023 0.000000 13 H 3.679284 1.090392 0.000000 14 H 2.440498 1.089693 1.785214 0.000000 15 H 3.030289 1.090392 1.789904 1.785214 0.000000 16 N 2.124846 1.511668 2.133310 2.124932 2.133392 17 C 3.932955 3.771369 4.034764 4.580735 4.035083 18 N 4.615932 4.868273 5.150352 5.600798 5.150821 16 17 18 16 N 0.000000 17 C 2.472042 0.000000 18 N 3.476436 1.159623 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): 4.4762239 1.7562626 1.7395275 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 315.8970775910 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=85137506. 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) = -306.393760058 A.U. after 15 cycles NFock= 15 Conv=0.64D-09 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42987 -10.42458 Alpha occ. eigenvalues -- -10.42457 -10.40306 -1.21468 -1.07873 -0.97238 Alpha occ. eigenvalues -- -0.94004 -0.93738 -0.83534 -0.74400 -0.72366 Alpha occ. eigenvalues -- -0.71781 -0.66915 -0.65222 -0.61721 -0.60855 Alpha occ. eigenvalues -- -0.60039 -0.59333 -0.59177 -0.59113 -0.52552 Alpha occ. eigenvalues -- -0.50890 -0.50045 Alpha virt. eigenvalues -- -0.18180 -0.14115 -0.12380 -0.08301 -0.07812 Alpha virt. eigenvalues -- -0.07110 -0.06117 -0.04149 -0.03694 -0.03559 Alpha virt. eigenvalues -- -0.02098 -0.02025 -0.01673 0.00410 0.01296 Alpha virt. eigenvalues -- 0.02380 0.03356 0.03895 0.17192 0.27894 Alpha virt. eigenvalues -- 0.27957 0.28842 0.29387 0.34989 0.36062 Alpha virt. eigenvalues -- 0.39367 0.41893 0.44267 0.47138 0.49041 Alpha virt. eigenvalues -- 0.51999 0.52641 0.54752 0.57854 0.58821 Alpha virt. eigenvalues -- 0.60942 0.61919 0.63649 0.64208 0.66895 Alpha virt. eigenvalues -- 0.68199 0.68245 0.69543 0.71481 0.72655 Alpha virt. eigenvalues -- 0.73281 0.74515 0.77620 0.77823 0.80147 Alpha virt. eigenvalues -- 0.81854 0.82391 0.99770 1.02750 1.09789 Alpha virt. eigenvalues -- 1.24652 1.25281 1.26101 1.26312 1.29060 Alpha virt. eigenvalues -- 1.30692 1.34491 1.37101 1.45175 1.52361 Alpha virt. eigenvalues -- 1.55030 1.60007 1.60932 1.61373 1.63366 Alpha virt. eigenvalues -- 1.65752 1.66699 1.68690 1.68957 1.76404 Alpha virt. eigenvalues -- 1.77188 1.81552 1.82002 1.82648 1.83822 Alpha virt. eigenvalues -- 1.86019 1.86804 1.89071 1.89085 1.90514 Alpha virt. eigenvalues -- 1.90875 1.92024 1.94661 1.97169 2.07531 Alpha virt. eigenvalues -- 2.10271 2.11242 2.16829 2.20413 2.21349 Alpha virt. eigenvalues -- 2.31456 2.38766 2.40794 2.43288 2.43649 Alpha virt. eigenvalues -- 2.45530 2.46553 2.47904 2.49428 2.53358 Alpha virt. eigenvalues -- 2.61615 2.65554 2.67038 2.67449 2.71148 Alpha virt. eigenvalues -- 2.71232 2.73172 2.76835 2.80017 2.94400 Alpha virt. eigenvalues -- 2.99810 3.03127 3.03353 3.15010 3.19418 Alpha virt. eigenvalues -- 3.20222 3.21972 3.22344 3.23268 3.29891 Alpha virt. eigenvalues -- 3.31091 3.90473 3.97319 4.09728 4.30689 Alpha virt. eigenvalues -- 4.32285 4.33550 4.54453 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.66835 -14.51514 -10.47139 -10.42987 -10.42458 1 1 C 1S 0.00000 0.00000 -0.00020 -0.00098 -0.61300 2 2S -0.00003 -0.00002 -0.00046 -0.00045 -0.03110 3 2PX 0.00022 0.00000 -0.00014 -0.00007 -0.00048 4 2PY 0.00013 0.00000 0.00009 -0.00007 -0.00036 5 2PZ 0.00006 0.00000 -0.00001 0.00011 -0.00018 6 3S -0.00024 0.00011 0.00171 0.00150 0.01087 7 3PX -0.00006 0.00004 0.00127 0.00076 0.00052 8 3PY -0.00006 -0.00002 -0.00074 0.00074 0.00114 9 3PZ -0.00003 0.00003 0.00035 -0.00117 0.00099 10 4XX 0.00020 -0.00001 -0.00002 -0.00006 0.00540 11 4YY 0.00007 -0.00001 -0.00015 -0.00009 0.00542 12 4ZZ 0.00002 -0.00001 -0.00016 -0.00012 0.00539 13 4XY 0.00013 0.00000 -0.00004 0.00008 0.00008 14 4XZ 0.00006 0.00000 0.00007 -0.00006 0.00006 15 4YZ 0.00003 0.00000 0.00001 -0.00004 0.00008 16 2 H 1S -0.00002 0.00000 0.00004 -0.00014 -0.00008 17 2S -0.00003 0.00001 0.00063 -0.00039 -0.00189 18 3PX -0.00005 0.00000 0.00001 -0.00005 0.00004 19 3PY -0.00001 0.00000 -0.00002 -0.00003 -0.00013 20 3PZ -0.00002 0.00000 0.00002 0.00007 -0.00003 21 3 H 1S -0.00002 -0.00001 -0.00020 -0.00016 0.00008 22 2S -0.00005 -0.00001 -0.00043 -0.00049 -0.00106 23 3PX -0.00004 0.00000 -0.00007 -0.00003 -0.00007 24 3PY -0.00003 0.00000 0.00003 -0.00006 0.00006 25 3PZ -0.00002 0.00000 -0.00003 0.00006 0.00009 26 4 H 1S -0.00002 0.00000 -0.00014 0.00003 -0.00007 27 2S -0.00001 -0.00004 -0.00035 0.00076 -0.00195 28 3PX -0.00004 0.00000 -0.00010 0.00000 0.00000 29 3PY -0.00003 0.00000 0.00006 0.00002 -0.00003 30 3PZ 0.00000 0.00001 -0.00003 -0.00003 -0.00013 31 5 C 1S -0.00002 0.00004 0.99318 0.00003 0.00000 32 2S -0.00010 -0.00007 0.05044 -0.00012 -0.00007 33 2PX -0.00017 -0.00008 -0.00073 -0.00002 -0.00007 34 2PY 0.00016 -0.00012 0.00024 -0.00008 -0.00014 35 2PZ -0.00008 0.00020 0.00022 0.00011 -0.00012 36 3S 0.00040 -0.00145 -0.02388 -0.00166 0.00031 37 3PX -0.00014 0.00012 0.00261 0.00068 0.00064 38 3PY -0.00005 0.00014 0.00091 0.00189 0.00136 39 3PZ 0.00016 -0.00026 -0.00291 -0.00275 0.00119 40 4XX 0.00012 0.00010 -0.00863 -0.00006 -0.00007 41 4YY 0.00011 0.00019 -0.00863 -0.00001 0.00006 42 4ZZ 0.00003 0.00038 -0.00860 -0.00005 -0.00004 43 4XY -0.00014 0.00008 0.00011 -0.00004 -0.00004 44 4XZ 0.00006 -0.00013 -0.00002 0.00005 -0.00005 45 4YZ -0.00007 -0.00023 0.00012 -0.00004 0.00003 46 6 C 1S 0.00000 0.00000 -0.00020 -0.00098 0.78128 47 2S -0.00003 -0.00002 -0.00046 -0.00045 0.03948 48 2PX 0.00005 0.00000 -0.00014 -0.00006 0.00008 49 2PY -0.00017 0.00000 0.00009 -0.00005 -0.00051 50 2PZ -0.00019 0.00000 -0.00001 0.00012 -0.00057 51 3S -0.00024 0.00011 0.00171 0.00149 -0.01327 52 3PX 0.00000 0.00002 0.00111 0.00064 0.00053 53 3PY 0.00006 -0.00005 -0.00102 0.00053 0.00111 54 3PZ 0.00006 0.00001 0.00011 -0.00134 0.00096 55 4XX 0.00002 -0.00001 -0.00011 -0.00012 -0.00687 56 4YY 0.00013 -0.00001 -0.00005 -0.00015 -0.00695 57 4ZZ 0.00015 -0.00001 -0.00017 0.00000 -0.00694 58 4XY -0.00004 0.00000 -0.00009 -0.00001 -0.00002 59 4XZ -0.00005 0.00000 0.00000 -0.00006 -0.00002 60 4YZ 0.00015 0.00000 0.00004 0.00001 -0.00010 61 7 H 1S -0.00003 0.00004 0.00017 -0.00008 -0.00020 62 2S -0.00003 0.00008 0.00256 -0.00040 -0.00082 63 3PX 0.00005 0.00000 0.00007 0.00000 0.00005 64 3PY -0.00003 0.00000 0.00012 -0.00005 -0.00003 65 3PZ 0.00001 0.00000 0.00012 0.00012 -0.00005 66 8 H 1S -0.00003 0.00004 0.00017 -0.00008 0.00018 67 2S -0.00003 0.00008 0.00255 -0.00040 0.00084 68 3PX 0.00004 0.00000 -0.00008 -0.00003 -0.00006 69 3PY -0.00004 0.00000 -0.00014 -0.00010 -0.00001 70 3PZ 0.00000 0.00000 -0.00010 0.00008 0.00002 71 9 H 1S -0.00002 0.00000 -0.00014 0.00003 0.00003 72 2S -0.00001 -0.00004 -0.00035 0.00076 0.00228 73 3PX -0.00001 0.00000 -0.00009 0.00001 -0.00008 74 3PY 0.00002 -0.00001 0.00008 0.00003 -0.00012 75 3PZ 0.00004 0.00000 -0.00001 -0.00002 0.00004 76 10 H 1S -0.00002 -0.00001 -0.00020 -0.00016 -0.00008 77 2S -0.00005 -0.00001 -0.00043 -0.00049 0.00158 78 3PX 0.00000 0.00000 -0.00005 -0.00001 0.00015 79 3PY 0.00004 0.00000 0.00007 -0.00003 0.00004 80 3PZ 0.00004 0.00000 -0.00001 0.00008 -0.00001 81 11 H 1S -0.00002 0.00000 0.00004 -0.00014 0.00004 82 2S -0.00003 0.00001 0.00063 -0.00039 0.00223 83 3PX -0.00002 0.00000 0.00001 -0.00005 -0.00013 84 3PY 0.00004 0.00000 -0.00002 -0.00003 0.00002 85 3PZ 0.00003 0.00000 0.00002 0.00008 -0.00009 86 12 C 1S -0.00001 0.00000 -0.00008 0.99301 0.00014 87 2S -0.00004 -0.00001 -0.00014 0.04999 -0.00006 88 2PX -0.00010 0.00000 -0.00003 -0.00027 -0.00005 89 2PY -0.00013 0.00000 0.00005 -0.00047 -0.00011 90 2PZ 0.00022 0.00000 -0.00004 0.00075 -0.00009 91 3S -0.00008 -0.00002 0.00035 -0.01614 0.00027 92 3PX 0.00004 0.00001 0.00047 0.00024 0.00052 93 3PY -0.00001 0.00000 -0.00016 0.00093 0.00112 94 3PZ -0.00001 -0.00001 -0.00013 -0.00129 0.00101 95 4XX 0.00004 0.00000 -0.00001 -0.00878 -0.00008 96 4YY 0.00007 0.00000 -0.00001 -0.00882 -0.00007 97 4ZZ 0.00019 0.00000 -0.00005 -0.00889 0.00009 98 4XY 0.00005 0.00000 -0.00007 -0.00003 -0.00007 99 4XZ -0.00008 0.00000 0.00004 0.00005 -0.00002 100 4YZ -0.00012 0.00000 -0.00003 0.00009 0.00005 101 13 H 1S -0.00003 0.00000 -0.00001 -0.00001 0.00013 102 2S -0.00004 0.00000 -0.00039 0.00250 0.00072 103 3PX 0.00002 0.00000 -0.00003 0.00002 -0.00005 104 3PY 0.00001 0.00000 0.00001 -0.00017 0.00000 105 3PZ -0.00005 0.00000 -0.00003 -0.00007 0.00000 106 14 H 1S -0.00002 0.00000 0.00003 -0.00006 -0.00002 107 2S -0.00003 0.00001 0.00016 0.00227 -0.00007 108 3PX 0.00001 0.00000 -0.00003 -0.00017 -0.00004 109 3PY 0.00004 0.00000 0.00000 0.00009 -0.00007 110 3PZ -0.00005 0.00000 0.00002 0.00000 -0.00007 111 15 H 1S -0.00003 0.00000 -0.00001 -0.00001 -0.00015 112 2S -0.00004 0.00000 -0.00039 0.00250 -0.00070 113 3PX 0.00003 0.00000 -0.00001 0.00015 0.00004 114 3PY 0.00003 0.00000 0.00004 0.00005 -0.00004 115 3PZ -0.00003 0.00000 -0.00001 0.00011 -0.00004 116 16 N 1S 0.99273 0.00000 -0.00008 -0.00003 -0.00001 117 2S 0.03465 0.00002 0.00001 0.00025 0.00004 118 2PX 0.00007 0.00001 -0.00001 0.00002 0.00002 119 2PY -0.00004 -0.00001 -0.00004 0.00000 0.00003 120 2PZ 0.00000 0.00001 0.00005 -0.00002 0.00003 121 3S 0.00345 0.00001 0.00236 0.00069 0.00010 122 3PX -0.00017 0.00007 0.00122 0.00019 0.00014 123 3PY 0.00007 -0.00001 -0.00079 0.00028 0.00035 124 3PZ 0.00003 -0.00003 0.00011 -0.00046 0.00031 125 4XX -0.00834 0.00001 -0.00027 -0.00004 0.00020 126 4YY -0.00834 0.00002 -0.00019 -0.00007 -0.00009 127 4ZZ -0.00834 0.00001 -0.00007 -0.00026 -0.00017 128 4XY 0.00000 0.00000 0.00018 -0.00008 0.00019 129 4XZ 0.00000 0.00001 -0.00007 0.00015 0.00012 130 4YZ 0.00000 0.00000 0.00003 0.00019 -0.00017 131 17 C 1S 0.00001 0.00004 0.00223 -0.00010 -0.00002 132 2S 0.00008 0.00017 -0.00025 -0.00022 -0.00001 133 2PX 0.00001 0.00024 -0.00012 -0.00007 -0.00002 134 2PY 0.00000 0.00038 -0.00006 0.00002 -0.00005 135 2PZ 0.00000 -0.00062 0.00016 0.00002 -0.00002 136 3S -0.00029 -0.00193 0.00610 0.00155 -0.00005 137 3PX -0.00001 0.00070 0.00196 0.00135 -0.00014 138 3PY -0.00026 0.00119 0.00393 0.00166 -0.00021 139 3PZ 0.00032 -0.00192 -0.00609 -0.00294 -0.00009 140 4XX 0.00000 -0.00012 -0.00026 -0.00007 -0.00005 141 4YY -0.00003 -0.00040 -0.00030 -0.00005 -0.00003 142 4ZZ -0.00003 -0.00114 -0.00055 -0.00001 0.00006 143 4XY 0.00002 -0.00032 -0.00010 0.00002 -0.00005 144 4XZ -0.00001 0.00052 0.00019 -0.00002 -0.00002 145 4YZ 0.00004 0.00085 0.00026 -0.00004 0.00004 146 18 N 1S 0.00000 0.99280 -0.00005 -0.00005 0.00000 147 2S 0.00001 0.03453 -0.00008 -0.00018 0.00001 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3PX 0.00507 84 3PY 0.00473 85 3PZ 0.00210 86 12 C 1S 1.99212 87 2S 0.69528 88 2PX 0.74387 89 2PY 0.71960 90 2PZ 0.62711 91 3S 0.61002 92 3PX 0.32359 93 3PY 0.29496 94 3PZ 0.18853 95 4XX -0.00958 96 4YY -0.01200 97 4ZZ -0.00747 98 4XY 0.00955 99 4XZ 0.00632 100 4YZ 0.01248 101 13 H 1S 0.52538 102 2S 0.27736 103 3PX 0.00242 104 3PY 0.00413 105 3PZ 0.00538 106 14 H 1S 0.52432 107 2S 0.27392 108 3PX 0.00460 109 3PY 0.00485 110 3PZ 0.00250 111 15 H 1S 0.52537 112 2S 0.27735 113 3PX 0.00644 114 3PY 0.00375 115 3PZ 0.00173 116 16 N 1S 1.99180 117 2S 0.78079 118 2PX 0.81816 119 2PY 0.81846 120 2PZ 0.82713 121 3S 0.89662 122 3PX 0.41585 123 3PY 0.41896 124 3PZ 0.42240 125 4XX -0.00382 126 4YY -0.00506 127 4ZZ -0.00403 128 4XY 0.01241 129 4XZ 0.00974 130 4YZ 0.01174 131 17 C 1S 1.99209 132 2S 0.72393 133 2PX 0.63367 134 2PY 0.66151 135 2PZ 0.73569 136 3S 0.33046 137 3PX 0.30172 138 3PY 0.23565 139 3PZ 0.04222 140 4XX -0.02235 141 4YY -0.01454 142 4ZZ 0.00371 143 4XY 0.00443 144 4XZ 0.00774 145 4YZ 0.01000 146 18 N 1S 1.99293 147 2S 0.85931 148 2PX 0.65689 149 2PY 0.72053 150 2PZ 0.85051 151 3S 1.18705 152 3PX 0.37174 153 3PY 0.37893 154 3PZ 0.39937 155 4XX -0.01879 156 4YY -0.01695 157 4ZZ -0.01281 158 4XY 0.00468 159 4XZ 0.01013 160 4YZ 0.01097 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953184 0.389951 0.388590 0.387882 -0.042339 -0.044230 2 H 0.389951 0.490776 -0.022771 -0.020529 0.003876 -0.003286 3 H 0.388590 -0.022771 0.497740 -0.021639 -0.001301 0.003662 4 H 0.387882 -0.020529 -0.021639 0.469172 -0.006119 -0.002679 5 C -0.042339 0.003876 -0.001301 -0.006119 5.056386 -0.042347 6 C -0.044230 -0.003286 0.003662 -0.002679 -0.042347 4.953225 7 H 0.003578 -0.000144 0.000016 0.000103 0.386241 -0.002919 8 H -0.002919 -0.000047 0.003119 -0.000256 0.386262 0.003577 9 H -0.002683 -0.000363 0.000029 0.002660 -0.006124 0.387878 10 H 0.003662 0.000030 -0.000188 0.000029 -0.001305 0.388586 11 H -0.003283 0.003274 0.000031 -0.000364 0.003876 0.389957 12 C -0.043503 -0.002944 -0.002725 0.003515 -0.045893 -0.043502 13 H -0.002929 -0.000404 0.003105 0.000025 -0.003099 0.003737 14 H -0.003012 0.002969 -0.000379 -0.000007 0.003616 -0.003007 15 H 0.003736 0.000032 0.000011 -0.000174 -0.003096 -0.002934 16 N 0.229791 -0.028142 -0.029747 -0.027982 0.221236 0.229806 17 C -0.005716 0.000176 -0.001205 0.009673 0.258809 -0.005726 18 N -0.001579 0.000025 -0.000019 0.002224 -0.080156 -0.001581 7 8 9 10 11 12 1 C 0.003578 -0.002919 -0.002683 0.003662 -0.003283 -0.043503 2 H -0.000144 -0.000047 -0.000363 0.000030 0.003274 -0.002944 3 H 0.000016 0.003119 0.000029 -0.000188 0.000031 -0.002725 4 H 0.000103 -0.000256 0.002660 0.000029 -0.000364 0.003515 5 C 0.386241 0.386262 -0.006124 -0.001305 0.003876 -0.045893 6 C -0.002919 0.003577 0.387878 0.388586 0.389957 -0.043502 7 H 0.471689 -0.020934 -0.000257 0.003121 -0.000047 -0.002249 8 H -0.020934 0.471643 0.000103 0.000015 -0.000144 -0.002248 9 H -0.000257 0.000103 0.469173 -0.021642 -0.020523 0.003515 10 H 0.003121 0.000015 -0.021642 0.497754 -0.022770 -0.002728 11 H -0.000047 -0.000144 -0.020523 -0.022770 0.490749 -0.002940 12 C -0.002249 -0.002248 0.003515 -0.002728 -0.002940 4.926331 13 H -0.000470 0.003456 -0.000174 0.000012 0.000032 0.389356 14 H -0.000018 -0.000017 -0.000007 -0.000379 0.002964 0.391928 15 H 0.003452 -0.000470 0.000025 0.003108 -0.000404 0.389358 16 N -0.031023 -0.031020 -0.027985 -0.029747 -0.028141 0.234951 17 C -0.029266 -0.029265 0.009685 -0.001202 0.000176 0.004182 18 N -0.000372 -0.000377 0.002224 -0.000019 0.000025 -0.000043 13 14 15 16 17 18 1 C -0.002929 -0.003012 0.003736 0.229791 -0.005716 -0.001579 2 H -0.000404 0.002969 0.000032 -0.028142 0.000176 0.000025 3 H 0.003105 -0.000379 0.000011 -0.029747 -0.001205 -0.000019 4 H 0.000025 -0.000007 -0.000174 -0.027982 0.009673 0.002224 5 C -0.003099 0.003616 -0.003096 0.221236 0.258809 -0.080156 6 C 0.003737 -0.003007 -0.002934 0.229806 -0.005726 -0.001581 7 H -0.000470 -0.000018 0.003452 -0.031023 -0.029266 -0.000372 8 H 0.003456 -0.000017 -0.000470 -0.031020 -0.029265 -0.000377 9 H -0.000174 -0.000007 0.000025 -0.027985 0.009685 0.002224 10 H 0.000012 -0.000379 0.003108 -0.029747 -0.001202 -0.000019 11 H 0.000032 0.002964 -0.000404 -0.028141 0.000176 0.000025 12 C 0.389356 0.391928 0.389358 0.234951 0.004182 -0.000043 13 H 0.495959 -0.022244 -0.023096 -0.028729 0.000126 0.000001 14 H -0.022244 0.488286 -0.022244 -0.028049 -0.000216 0.000000 15 H -0.023096 -0.022244 0.495938 -0.028721 0.000126 0.000001 16 N -0.028729 -0.028049 -0.028721 6.853295 -0.037538 -0.001095 17 C 0.000126 -0.000216 0.000126 -0.037538 4.680746 0.792353 18 N 0.000001 0.000000 0.000001 -0.001095 0.792353 6.682861 Mulliken charges: 1 1 C -0.208185 2 H 0.187520 3 H 0.183671 4 H 0.204463 5 C -0.088524 6 C -0.208217 7 H 0.219500 8 H 0.219522 9 H 0.204466 10 H 0.183663 11 H 0.187533 12 C -0.194360 13 H 0.185338 14 H 0.189816 15 H 0.185350 16 N -0.411164 17 C 0.354079 18 N -0.394474 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.367471 5 C 0.350499 6 C 0.367445 12 C 0.366144 16 N -0.411164 17 C 0.354079 18 N -0.394474 Electronic spatial extent (au): = 2266.9780 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -7.7371 Y= 5.0782 Z= 5.9319 Tot= 10.9926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.0600 YY= -34.2422 ZZ= -35.6500 XY= -9.1636 XZ= -9.1275 YZ= 12.9673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.2574 YY= -3.9248 ZZ= -5.3326 XY= -9.1636 XZ= -9.1275 YZ= 12.9673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 144.5389 YYY= -13.0095 ZZZ= -293.2357 XYY= 55.7259 XXY= 8.7581 XXZ= -63.0549 XZZ= 60.1738 YZZ= 36.6240 YYZ= -86.1534 XYZ= -23.5174 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -695.0056 YYYY= -385.0861 ZZZZ= -1831.9275 XXXY= 27.8268 XXXZ= 344.1438 YYYX= 35.4892 YYYZ= 80.3320 ZZZX= 461.8448 ZZZY= 223.6199 XXYY= -182.0240 XXZZ= -377.5608 YYZZ= -350.5181 XXYZ= 57.3703 YYXZ= 133.8978 ZZXY= -59.5135 N-N= 3.158970775910D+02 E-N=-1.330053066974D+03 KE= 3.033939236821D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.668346 21.960817 2 O -14.515135 21.963302 3 O -10.471386 15.887314 4 O -10.429874 15.884226 5 O -10.424576 15.884827 6 O -10.424566 15.882920 7 O -10.403059 15.874283 8 O -1.214676 1.767778 9 O -1.078732 2.253412 10 O -0.972382 1.571558 11 O -0.940038 1.425633 12 O -0.937379 1.421624 13 O -0.835340 1.536433 14 O -0.744001 1.384193 15 O -0.723664 1.201498 16 O -0.717811 1.173935 17 O -0.669153 1.321230 18 O -0.652217 1.056757 19 O -0.617212 1.177163 20 O -0.608553 1.205781 21 O -0.600389 1.270073 22 O -0.593335 1.181994 23 O -0.591771 1.246176 24 O -0.591135 1.178590 25 O -0.525525 2.046947 26 O -0.508902 1.479318 27 O -0.500454 1.459180 28 V -0.181802 1.690469 29 V -0.141155 1.515201 30 V -0.123802 1.241890 31 V -0.083011 1.577337 32 V -0.078115 1.436133 33 V -0.071096 1.593073 34 V -0.061170 1.450721 35 V -0.041491 1.283560 36 V -0.036936 1.205995 37 V -0.035587 1.382223 38 V -0.020983 0.989709 39 V -0.020245 1.150547 40 V -0.016729 1.457245 41 V 0.004098 1.340087 42 V 0.012963 1.885662 43 V 0.023798 1.118437 44 V 0.033558 1.132131 45 V 0.038952 1.694804 46 V 0.171916 1.422267 47 V 0.278938 1.736769 48 V 0.279567 1.763137 49 V 0.288415 1.831084 50 V 0.293871 1.791314 51 V 0.349894 2.151098 52 V 0.360622 2.218965 53 V 0.393669 2.048317 54 V 0.418932 1.876447 55 V 0.442671 1.889670 56 V 0.471377 2.233902 57 V 0.490405 2.239931 58 V 0.519991 1.883215 59 V 0.526407 2.607352 60 V 0.547522 2.502350 61 V 0.578544 2.330829 62 V 0.588214 2.402998 63 V 0.609421 2.541721 64 V 0.619192 2.195016 65 V 0.636487 2.376562 66 V 0.642076 2.202760 67 V 0.668951 2.491156 68 V 0.681989 2.117493 69 V 0.682453 2.232052 70 V 0.695429 2.260680 71 V 0.714811 2.540969 72 V 0.726554 2.381254 73 V 0.732812 2.464295 74 V 0.745146 2.345479 75 V 0.776201 2.508591 76 V 0.778232 2.644700 77 V 0.801471 2.417295 78 V 0.818542 3.490461 79 V 0.823907 2.293157 80 V 0.997696 2.417591 81 V 1.027498 2.361960 82 V 1.097889 2.726396 83 V 1.246516 2.456826 84 V 1.252807 2.639750 85 V 1.261011 2.517826 86 V 1.263119 2.563631 87 V 1.290604 2.562821 88 V 1.306915 2.577371 89 V 1.344914 2.648011 90 V 1.371012 2.654028 91 V 1.451747 2.820513 92 V 1.523613 2.940736 93 V 1.550302 3.161896 94 V 1.600066 3.231473 95 V 1.609321 3.165035 96 V 1.613725 3.155011 97 V 1.633660 2.951206 98 V 1.657520 3.336545 99 V 1.666990 3.288537 100 V 1.686900 3.372428 101 V 1.689573 3.090821 102 V 1.764039 3.075117 103 V 1.771877 3.178213 104 V 1.815516 2.887166 105 V 1.820022 3.056358 106 V 1.826479 2.875334 107 V 1.838218 3.141173 108 V 1.860193 3.205327 109 V 1.868038 3.299413 110 V 1.890715 3.234026 111 V 1.890847 3.400054 112 V 1.905144 3.355575 113 V 1.908746 3.391866 114 V 1.920240 3.184923 115 V 1.946608 3.321915 116 V 1.971687 3.582647 117 V 2.075314 3.269902 118 V 2.102710 3.508271 119 V 2.112419 3.502405 120 V 2.168287 3.522363 121 V 2.204129 3.374142 122 V 2.213492 3.365975 123 V 2.314562 3.574258 124 V 2.387662 3.698696 125 V 2.407936 3.723017 126 V 2.432885 3.733492 127 V 2.436487 3.608235 128 V 2.455302 3.595893 129 V 2.465526 3.665115 130 V 2.479037 3.829896 131 V 2.494276 3.929498 132 V 2.533580 3.915200 133 V 2.616147 4.493399 134 V 2.655542 3.792788 135 V 2.670385 3.904466 136 V 2.674490 3.899319 137 V 2.711483 4.080204 138 V 2.712321 4.107197 139 V 2.731718 4.215233 140 V 2.768351 4.285482 141 V 2.800165 4.289640 142 V 2.944003 5.218263 143 V 2.998098 5.257314 144 V 3.031265 4.966965 145 V 3.033530 4.946355 146 V 3.150096 5.538597 147 V 3.194180 5.054423 148 V 3.202221 5.058139 149 V 3.219716 5.088095 150 V 3.223441 5.112247 151 V 3.232683 5.216199 152 V 3.298915 5.172317 153 V 3.310914 5.146305 154 V 3.904733 10.327264 155 V 3.973192 10.477626 156 V 4.097278 10.384572 157 V 4.306886 10.109546 158 V 4.322850 10.125425 159 V 4.335496 10.131128 160 V 4.544531 10.579316 Total kinetic energy from orbitals= 3.033939236821D+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)]+ energy Storage needed: 77950 in NPA, 103219 in NBO ( 917502200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99946 -10.30176 2 C 1 S Val( 2S) 1.11898 -0.48847 3 C 1 S Ryd( 3S) 0.00134 1.10034 4 C 1 S Ryd( 4S) 0.00001 4.12376 5 C 1 px Val( 2p) 0.91901 -0.28418 6 C 1 px Ryd( 3p) 0.00342 0.43359 7 C 1 py Val( 2p) 1.17044 -0.30297 8 C 1 py Ryd( 3p) 0.00311 0.48860 9 C 1 pz Val( 2p) 1.26595 -0.31009 10 C 1 pz Ryd( 3p) 0.00307 0.51011 11 C 1 dxy Ryd( 3d) 0.00116 2.18771 12 C 1 dxz Ryd( 3d) 0.00053 2.01229 13 C 1 dyz Ryd( 3d) 0.00094 2.31453 14 C 1 dx2y2 Ryd( 3d) 0.00043 1.91129 15 C 1 dz2 Ryd( 3d) 0.00066 2.04156 16 H 2 S Val( 1S) 0.72528 -0.09953 17 H 2 S Ryd( 2S) 0.00048 0.46686 18 H 2 px Ryd( 2p) 0.00026 2.43010 19 H 2 py Ryd( 2p) 0.00015 2.42470 20 H 2 pz Ryd( 2p) 0.00009 2.22492 21 H 3 S Val( 1S) 0.72951 -0.10256 22 H 3 S Ryd( 2S) 0.00050 0.46721 23 H 3 px Ryd( 2p) 0.00005 2.12279 24 H 3 py Ryd( 2p) 0.00022 2.43834 25 H 3 pz Ryd( 2p) 0.00024 2.51624 26 H 4 S Val( 1S) 0.71681 -0.09015 27 H 4 S Ryd( 2S) 0.00062 0.50397 28 H 4 px Ryd( 2p) 0.00012 2.21326 29 H 4 py Ryd( 2p) 0.00015 2.30873 30 H 4 pz Ryd( 2p) 0.00024 2.59054 31 C 5 S Cor( 1S) 1.99915 -10.34205 32 C 5 S Val( 2S) 1.05524 -0.47723 33 C 5 S Ryd( 3S) 0.00201 1.23118 34 C 5 S Ryd( 4S) 0.00004 4.18106 35 C 5 px Val( 2p) 1.05145 -0.32440 36 C 5 px Ryd( 3p) 0.00224 0.49050 37 C 5 py Val( 2p) 1.07543 -0.32565 38 C 5 py Ryd( 3p) 0.00371 0.57782 39 C 5 pz Val( 2p) 1.16047 -0.33196 40 C 5 pz Ryd( 3p) 0.00353 0.55275 41 C 5 dxy Ryd( 3d) 0.00130 2.14446 42 C 5 dxz Ryd( 3d) 0.00065 1.91836 43 C 5 dyz Ryd( 3d) 0.00112 2.25517 44 C 5 dx2y2 Ryd( 3d) 0.00051 1.89812 45 C 5 dz2 Ryd( 3d) 0.00079 2.03167 46 C 6 S Cor( 1S) 1.99946 -10.30177 47 C 6 S Val( 2S) 1.11898 -0.48847 48 C 6 S Ryd( 3S) 0.00134 1.10039 49 C 6 S Ryd( 4S) 0.00001 4.12376 50 C 6 px Val( 2p) 1.27338 -0.31104 51 C 6 px Ryd( 3p) 0.00313 0.51691 52 C 6 py Val( 2p) 1.05761 -0.29495 53 C 6 py Ryd( 3p) 0.00322 0.46368 54 C 6 pz Val( 2p) 1.02442 -0.29127 55 C 6 pz Ryd( 3p) 0.00326 0.45171 56 C 6 dxy Ryd( 3d) 0.00088 2.27464 57 C 6 dxz Ryd( 3d) 0.00050 2.03737 58 C 6 dyz Ryd( 3d) 0.00136 2.17701 59 C 6 dx2y2 Ryd( 3d) 0.00044 1.93169 60 C 6 dz2 Ryd( 3d) 0.00054 2.04664 61 H 7 S Val( 1S) 0.68974 -0.10786 62 H 7 S Ryd( 2S) 0.00091 0.44781 63 H 7 px Ryd( 2p) 0.00032 2.60033 64 H 7 py Ryd( 2p) 0.00011 2.30909 65 H 7 pz Ryd( 2p) 0.00008 2.22132 66 H 8 S Val( 1S) 0.68973 -0.10784 67 H 8 S Ryd( 2S) 0.00091 0.44778 68 H 8 px Ryd( 2p) 0.00007 2.19023 69 H 8 py Ryd( 2p) 0.00022 2.42034 70 H 8 pz Ryd( 2p) 0.00023 2.52014 71 H 9 S Val( 1S) 0.71681 -0.09017 72 H 9 S Ryd( 2S) 0.00062 0.50400 73 H 9 px Ryd( 2p) 0.00010 2.24780 74 H 9 py Ryd( 2p) 0.00010 2.27639 75 H 9 pz Ryd( 2p) 0.00032 2.58839 76 H 10 S Val( 1S) 0.72952 -0.10257 77 H 10 S Ryd( 2S) 0.00050 0.46724 78 H 10 px Ryd( 2p) 0.00025 2.62174 79 H 10 py Ryd( 2p) 0.00017 2.29712 80 H 10 pz Ryd( 2p) 0.00009 2.15848 81 H 11 S Val( 1S) 0.72527 -0.09951 82 H 11 S Ryd( 2S) 0.00048 0.46682 83 H 11 px Ryd( 2p) 0.00021 2.47782 84 H 11 py Ryd( 2p) 0.00023 2.41734 85 H 11 pz Ryd( 2p) 0.00006 2.18458 86 C 12 S Cor( 1S) 1.99946 -10.30721 87 C 12 S Val( 2S) 1.11687 -0.49286 88 C 12 S Ryd( 3S) 0.00127 1.11990 89 C 12 S Ryd( 4S) 0.00001 4.12120 90 C 12 px Val( 2p) 1.23138 -0.31313 91 C 12 px Ryd( 3p) 0.00321 0.50098 92 C 12 py Val( 2p) 1.17364 -0.30849 93 C 12 py Ryd( 3p) 0.00318 0.49171 94 C 12 pz Val( 2p) 0.94928 -0.29065 95 C 12 pz Ryd( 3p) 0.00327 0.43292 96 C 12 dxy Ryd( 3d) 0.00092 2.27696 97 C 12 dxz Ryd( 3d) 0.00061 1.98299 98 C 12 dyz Ryd( 3d) 0.00119 2.21958 99 C 12 dx2y2 Ryd( 3d) 0.00036 1.95864 100 C 12 dz2 Ryd( 3d) 0.00065 2.02255 101 H 13 S Val( 1S) 0.72824 -0.10603 102 H 13 S Ryd( 2S) 0.00051 0.46551 103 H 13 px Ryd( 2p) 0.00007 2.17369 104 H 13 py Ryd( 2p) 0.00015 2.41981 105 H 13 pz Ryd( 2p) 0.00028 2.47073 106 H 14 S Val( 1S) 0.72220 -0.10114 107 H 14 S Ryd( 2S) 0.00046 0.46223 108 H 14 px Ryd( 2p) 0.00018 2.46084 109 H 14 py Ryd( 2p) 0.00022 2.43488 110 H 14 pz Ryd( 2p) 0.00011 2.18288 111 H 15 S Val( 1S) 0.72823 -0.10602 112 H 15 S Ryd( 2S) 0.00051 0.46550 113 H 15 px Ryd( 2p) 0.00030 2.62789 114 H 15 py Ryd( 2p) 0.00016 2.30375 115 H 15 pz Ryd( 2p) 0.00005 2.13261 116 N 16 S Cor( 1S) 1.99950 -14.50013 117 N 16 S Val( 2S) 1.25955 -0.83730 118 N 16 S Ryd( 3S) 0.00071 1.53823 119 N 16 S Ryd( 4S) 0.00001 3.83137 120 N 16 px Val( 2p) 1.33804 -0.51432 121 N 16 px Ryd( 3p) 0.00040 0.79472 122 N 16 py Val( 2p) 1.33694 -0.51435 123 N 16 py Ryd( 3p) 0.00032 0.78823 124 N 16 pz Val( 2p) 1.34862 -0.51577 125 N 16 pz Ryd( 3p) 0.00043 0.80917 126 N 16 dxy Ryd( 3d) 0.00107 2.08645 127 N 16 dxz Ryd( 3d) 0.00085 1.85940 128 N 16 dyz Ryd( 3d) 0.00102 2.11128 129 N 16 dx2y2 Ryd( 3d) 0.00072 1.79193 130 N 16 dz2 Ryd( 3d) 0.00087 1.89910 131 C 17 S Cor( 1S) 1.99940 -10.27352 132 C 17 S Val( 2S) 0.83807 -0.32314 133 C 17 S Ryd( 3S) 0.00738 0.93421 134 C 17 S Ryd( 4S) 0.00029 3.48954 135 C 17 px Val( 2p) 0.97310 -0.26343 136 C 17 px Ryd( 3p) 0.00355 0.51493 137 C 17 py Val( 2p) 0.97017 -0.23829 138 C 17 py Ryd( 3p) 0.00673 0.50683 139 C 17 pz Val( 2p) 0.97738 -0.17423 140 C 17 pz Ryd( 3p) 0.01318 0.54743 141 C 17 dxy Ryd( 3d) 0.00026 1.85769 142 C 17 dxz Ryd( 3d) 0.00038 2.16805 143 C 17 dyz Ryd( 3d) 0.00054 2.45769 144 C 17 dx2y2 Ryd( 3d) 0.00019 1.81821 145 C 17 dz2 Ryd( 3d) 0.00069 2.36932 146 N 18 S Cor( 1S) 1.99966 -14.24949 147 N 18 S Val( 2S) 1.59682 -0.75082 148 N 18 S Ryd( 3S) 0.00415 1.73397 149 N 18 S Ryd( 4S) 0.00000 3.91897 150 N 18 px Val( 2p) 1.05867 -0.30681 151 N 18 px Ryd( 3p) 0.00062 0.65003 152 N 18 py Val( 2p) 1.15446 -0.31273 153 N 18 py Ryd( 3p) 0.00059 0.64814 154 N 18 pz Val( 2p) 1.35593 -0.32816 155 N 18 pz Ryd( 3p) 0.00149 0.64561 156 N 18 dxy Ryd( 3d) 0.00143 1.67124 157 N 18 dxz Ryd( 3d) 0.00304 1.80063 158 N 18 dyz Ryd( 3d) 0.00377 2.01200 159 N 18 dx2y2 Ryd( 3d) 0.00141 1.63674 160 N 18 dz2 Ryd( 3d) 0.00422 1.87075 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.48851 1.99946 4.47438 0.01467 6.48851 H 2 0.27375 0.00000 0.72528 0.00098 0.72625 H 3 0.26948 0.00000 0.72951 0.00101 0.73052 H 4 0.28206 0.00000 0.71681 0.00113 0.71794 C 5 -0.35762 1.99915 4.34258 0.01589 6.35762 C 6 -0.48852 1.99946 4.47439 0.01467 6.48852 H 7 0.30883 0.00000 0.68974 0.00143 0.69117 H 8 0.30884 0.00000 0.68973 0.00143 0.69116 H 9 0.28206 0.00000 0.71681 0.00113 0.71794 H 10 0.26947 0.00000 0.72952 0.00101 0.73053 H 11 0.27376 0.00000 0.72527 0.00098 0.72624 C 12 -0.48530 1.99946 4.47116 0.01468 6.48530 H 13 0.27074 0.00000 0.72824 0.00101 0.72926 H 14 0.27684 0.00000 0.72220 0.00096 0.72316 H 15 0.27075 0.00000 0.72823 0.00101 0.72925 N 16 -0.28905 1.99950 5.28315 0.00641 7.28905 C 17 0.20870 1.99940 3.75871 0.03319 5.79130 N 18 -0.18627 1.99966 5.16588 0.02074 7.18627 ======================================================================= * Total * 1.00000 13.99608 39.87160 0.13233 54.00000 Natural Population -------------------------------------------------------- Core 13.99608 ( 99.9720% of 14) Valence 39.87160 ( 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( 3.36)3p( 0.01) H 2 1S( 0.73) H 3 1S( 0.73) H 4 1S( 0.72) C 5 [core]2S( 1.06)2p( 3.29)3p( 0.01) C 6 [core]2S( 1.12)2p( 3.36)3p( 0.01) H 7 1S( 0.69) H 8 1S( 0.69) H 9 1S( 0.72) H 10 1S( 0.73) H 11 1S( 0.73) C 12 [core]2S( 1.12)2p( 3.35)3p( 0.01) H 13 1S( 0.73) H 14 1S( 0.72) 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 53.68741 0.31259 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99606 ( 99.972% of 14) Valence Lewis 39.69135 ( 99.228% of 40) ================== ============================ Total Lewis 53.68741 ( 99.421% of 54) ----------------------------------------------------- Valence non-Lewis 0.23950 ( 0.444% of 54) Rydberg non-Lewis 0.07310 ( 0.135% of 54) ================== ============================ Total non-Lewis 0.31259 ( 0.579% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98976) BD ( 1) C 1 - H 2 ( 63.66%) 0.7979* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5149 0.0023 -0.0003 -0.5657 -0.0128 0.5868 -0.0232 -0.2631 -0.0009 -0.0177 0.0065 -0.0088 -0.0048 -0.0082 ( 36.34%) 0.6028* H 2 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0182 -0.0122 0.0076 2. (1.99102) BD ( 1) C 1 - H 3 ( 63.48%) 0.7968* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.1830 0.0271 0.5557 0.0041 0.6266 -0.0037 0.0080 0.0090 -0.0175 0.0056 -0.0069 ( 36.52%) 0.6043* H 3 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0001 -0.0161 -0.0166 3. (1.98997) BD ( 1) C 1 - H 4 ( 64.14%) 0.8009* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2714 -0.0188 -0.4021 -0.0049 0.7031 -0.0198 0.0035 -0.0080 -0.0147 -0.0027 0.0145 ( 35.86%) 0.5988* H 4 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0107 0.0124 -0.0167 4. (1.98448) BD ( 1) C 1 - N 16 ( 33.12%) 0.5755* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.7542 -0.0323 -0.4279 -0.0208 -0.2065 -0.0087 -0.0288 -0.0141 -0.0078 -0.0173 0.0174 ( 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 0.7268 0.0006 0.4233 -0.0015 0.1969 0.0000 -0.0127 -0.0059 -0.0034 -0.0064 0.0074 5. (1.97039) BD ( 1) C 5 - H 7 ( 65.40%) 0.8087* C 5 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.7072 0.0055 0.4571 -0.0258 0.1695 -0.0058 0.0169 0.0078 0.0049 0.0059 -0.0073 ( 34.60%) 0.5882* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0210 -0.0098 -0.0045 6. (1.97039) BD ( 1) C 5 - H 8 ( 65.40%) 0.8087* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.1355 -0.0211 0.5374 -0.0014 0.6561 -0.0167 0.0015 0.0031 -0.0177 0.0089 -0.0073 ( 34.60%) 0.5882* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0064 -0.0155 -0.0166 7. (1.97748) BD ( 1) C 5 - N 16 ( 35.48%) 0.5956* C 5 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.6371 -0.0190 0.5691 0.0206 -0.2444 -0.0117 -0.0303 0.0111 -0.0106 0.0052 -0.0152 ( 64.52%) 0.8033* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4908 -0.0010 0.0003 0.5984 0.0031 -0.5710 0.0006 0.2734 -0.0029 -0.0151 0.0072 -0.0068 0.0008 -0.0069 8. (1.98886) BD ( 1) C 5 - C 17 ( 51.35%) 0.7166* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 -0.5195 0.0093 -0.0016 0.2702 -0.0129 0.4197 0.0102 -0.6927 -0.0033 -0.0081 0.0133 0.0167 0.0020 -0.0128 ( 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 -0.1955 -0.0100 -0.3540 0.0107 0.5617 -0.0059 -0.0035 0.0060 0.0155 0.0041 -0.0093 9. (1.98996) BD ( 1) C 6 - H 9 ( 64.14%) 0.8009* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 0.5187 0.0041 -0.0004 -0.2853 -0.0005 -0.4273 0.0270 0.6824 0.0066 0.0074 -0.0091 -0.0173 -0.0045 0.0072 ( 35.86%) 0.5989* H 9 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0010 0.0080 0.0078 -0.0206 10. (1.99102) BD ( 1) C 6 - H 10 ( 63.48%) 0.7967* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.7356 -0.0176 0.4058 0.0124 0.1707 0.0174 0.0148 0.0045 0.0016 0.0128 -0.0112 ( 36.52%) 0.6043* H 10 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0171 -0.0135 -0.0079 11. (1.98976) BD ( 1) C 6 - H 11 ( 63.66%) 0.7979* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 0.5150 0.0023 -0.0003 -0.5907 0.0050 0.5437 0.0078 -0.2983 0.0248 -0.0155 0.0119 -0.0104 0.0028 -0.0049 ( 36.34%) 0.6028* H 11 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0156 -0.0167 0.0038 12. (1.98448) BD ( 1) C 6 - N 16 ( 33.12%) 0.5755* C 6 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.1658 0.0058 -0.5951 -0.0253 -0.6426 -0.0296 -0.0091 -0.0094 0.0342 -0.0146 0.0115 ( 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 -0.1546 -0.0013 0.5716 0.0004 0.6289 -0.0010 -0.0033 -0.0034 0.0146 -0.0062 0.0055 13. (1.99104) BD ( 1) C 12 - H 13 ( 63.55%) 0.7972* C 12 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.1492 0.0056 -0.5880 0.0240 -0.6049 -0.0128 -0.0046 -0.0034 0.0194 -0.0107 0.0024 ( 36.45%) 0.6037* H 13 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0049 0.0121 0.0192 14. (1.98975) BD ( 1) C 12 - H 14 ( 63.81%) 0.7988* C 12 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 -0.5148 -0.0023 0.0004 0.6042 -0.0204 -0.5538 -0.0023 0.2490 0.0168 0.0182 -0.0065 0.0048 -0.0039 0.0099 ( 36.19%) 0.6015* H 14 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0135 0.0160 -0.0099 15. (1.99104) BD ( 1) C 12 - H 15 ( 63.55%) 0.7972* C 12 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 0.5145 0.0037 -0.0004 0.7209 -0.0038 0.4069 0.0076 0.2206 -0.0264 0.0141 0.0116 0.0063 0.0099 -0.0076 ( 36.45%) 0.6037* H 15 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 -0.0193 -0.0129 -0.0015 16. (1.98349) BD ( 1) C 12 - N 16 ( 33.36%) 0.5776* C 12 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3024 -0.0159 -0.4244 -0.0163 0.7209 0.0307 0.0111 -0.0195 -0.0274 -0.0038 0.0196 ( 66.64%) 0.8163* N 16 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2990 -0.0039 0.4094 0.0018 -0.7004 0.0006 0.0048 -0.0094 -0.0117 -0.0009 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 -0.2346 -0.0165 -0.3490 -0.0342 0.5825 0.0526 0.0039 -0.0075 -0.0108 -0.0014 0.0074 ( 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 0.2084 0.0031 0.3778 0.0037 -0.5989 -0.0066 0.0150 -0.0244 -0.0431 -0.0090 0.0292 18. (1.98641) 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 0.0001 0.0000 0.0000 0.4044 -0.0064 0.7032 -0.0112 0.5841 -0.0093 -0.0109 0.0020 0.0073 0.0032 0.0190 ( 52.87%) 0.7271* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0001 0.0000 0.0000 0.4037 0.0058 0.7019 0.0101 0.5832 0.0084 0.0258 -0.0104 -0.0173 -0.0157 -0.0524 19. (1.96829) 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 0.8615 -0.0200 -0.5057 0.0105 0.0124 0.0013 -0.0040 0.0140 -0.0083 -0.0112 0.0013 ( 50.64%) 0.7116* N 18 s( 0.03%)p99.99( 99.57%)d15.39( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.8636 0.0137 -0.4996 -0.0071 0.0035 -0.0009 0.0191 -0.0447 0.0258 0.0319 0.0003 20. (1.99945) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0002 0.0000 -0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99915) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99945) CR ( 1) C 6 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99946) 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 -0.0001 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 -0.0003 0.0000 0.0004 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( 45.02%)d 0.00( 0.07%) -0.0007 0.7407 0.0204 -0.0002 -0.2081 0.0103 -0.3322 0.0125 0.5439 -0.0221 -0.0069 0.0106 0.0180 0.0039 -0.0127 28. (0.00309) RY*( 1) C 1 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0267 -0.0017 -0.0089 -0.4847 0.0106 0.4669 0.0153 0.6762 0.0404 0.1102 0.2031 -0.1652 0.0798 29. (0.00283) RY*( 2) C 1 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0071 -0.0035 -0.0059 -0.2167 0.0157 0.6866 -0.0155 -0.6256 0.1827 -0.1900 -0.0526 -0.1319 -0.0042 30. (0.00149) RY*( 3) C 1 s( 59.55%)p 0.65( 38.85%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0034 0.0392 -0.5094 0.0228 -0.3124 0.0101 -0.1710 0.0653 0.0575 0.0059 0.0705 -0.0582 31. (0.00029) RY*( 4) C 1 s( 37.66%)p 1.56( 58.67%)d 0.10( 3.68%) 0.0000 0.0167 0.5872 0.1777 -0.0297 0.6432 -0.0170 0.3715 -0.0088 0.1837 0.1227 0.0589 0.0491 0.1004 -0.0758 32. (0.00003) RY*( 5) C 1 s( 1.53%)p 3.43( 5.24%)d61.05( 93.24%) 33. (0.00002) RY*( 6) C 1 s( 3.56%)p 1.02( 3.64%)d26.11( 92.81%) 34. (0.00001) RY*( 7) C 1 s( 1.54%)p 2.68( 4.13%)d61.14( 94.32%) 35. (0.00002) RY*( 8) C 1 s( 2.34%)p 1.65( 3.86%)d40.07( 93.80%) 36. (0.00000) RY*( 9) C 1 s( 93.58%)p 0.03( 2.38%)d 0.04( 4.05%) 37. (0.00001) RY*(10) C 1 s( 0.14%)p10.48( 1.50%)d99.99( 98.35%) 38. (0.00048) RY*( 1) H 2 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0379 0.0173 -0.0150 39. (0.00005) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 40. (0.00005) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 41. (0.00000) RY*( 4) H 2 s( 0.25%)p99.99( 99.75%) 42. (0.00050) RY*( 1) H 3 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0064 -0.0320 -0.0267 43. (0.00005) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 44. (0.00006) 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. (0.00062) RY*( 1) H 4 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0408 0.0044 -0.0059 47. (0.00006) RY*( 2) H 4 s( 0.10%)p99.99( 99.90%) 48. (0.00005) RY*( 3) H 4 s( 0.04%)p99.99( 99.96%) 49. (0.00001) RY*( 4) H 4 s( 0.09%)p99.99( 99.91%) 50. (0.00384) RY*( 1) C 5 s( 0.00%)p 1.00( 91.03%)d 0.10( 8.97%) 0.0000 0.0000 0.0002 0.0000 -0.0131 -0.3856 -0.0228 -0.6709 -0.0189 -0.5572 0.1417 0.1411 -0.1003 0.1944 -0.0426 51. (0.00324) RY*( 2) C 5 s( 0.73%)p99.99( 88.43%)d14.83( 10.84%) 0.0000 -0.0011 0.0803 0.0293 -0.0181 -0.2788 0.0090 -0.4734 0.0016 0.7629 -0.0077 -0.0910 0.2400 0.1699 -0.1163 52. (0.00182) RY*( 3) C 5 s( 87.80%)p 0.12( 10.34%)d 0.02( 1.86%) 0.0000 0.0025 0.9369 0.0108 -0.0281 0.2927 0.0159 -0.0988 0.0004 -0.0834 0.0315 -0.1130 0.0101 0.0673 0.0147 53. (0.00063) RY*( 4) C 5 s( 1.70%)p30.67( 52.00%)d27.30( 46.30%) 0.0000 0.0128 0.1262 -0.0293 0.0033 -0.5571 -0.0050 0.4361 0.0038 -0.1396 0.3492 -0.4035 0.3462 0.2317 0.0691 54. (0.00037) RY*( 5) C 5 s( 7.57%)p 4.67( 35.37%)d 7.53( 57.06%) 0.0000 0.0086 0.2750 -0.0049 0.0281 -0.5312 -0.0264 0.2610 0.0173 0.0405 -0.5842 0.4553 -0.1463 -0.0115 0.0232 55. (0.00038) RY*( 6) C 5 s( 0.69%)p 4.77( 3.30%)d99.99( 96.01%) 0.0000 0.0026 0.0831 -0.0015 0.0042 -0.1494 -0.0154 0.0981 -0.0009 0.0280 0.2106 -0.0762 -0.3022 -0.3190 -0.8467 56. (0.00004) RY*( 7) C 5 s( 0.67%)p15.41( 10.30%)d99.99( 89.03%) 57. (0.00003) RY*( 8) C 5 s( 97.34%)p 0.00( 0.17%)d 0.03( 2.49%) 58. (0.00001) RY*( 9) C 5 s( 1.68%)p 2.85( 4.79%)d55.67( 93.53%) 59. (0.00001) RY*(10) C 5 s( 1.79%)p 2.57( 4.59%)d52.30( 93.62%) 60. (0.00309) RY*( 1) C 6 s( 0.07%)p99.99( 91.06%)d99.99( 8.87%) 0.0000 -0.0007 0.0268 -0.0017 -0.0193 -0.9117 -0.0074 -0.2746 0.0004 0.0598 0.1925 0.1879 0.0975 -0.0605 -0.0564 61. (0.00283) RY*( 2) C 6 s( 0.01%)p 1.00( 91.03%)d 0.10( 8.96%) 0.0000 -0.0015 0.0072 -0.0035 -0.0056 -0.2403 0.0163 0.6446 -0.0150 -0.6607 0.1367 -0.0412 -0.0252 0.0803 0.2493 62. (0.00149) RY*( 3) C 6 s( 59.56%)p 0.65( 38.84%)d 0.03( 1.60%) 0.0000 -0.0069 0.7717 0.0034 0.0086 -0.0837 -0.0304 0.4275 -0.0341 0.4433 -0.0578 -0.0324 0.0921 -0.0524 0.0190 63. (0.00029) RY*( 4) C 6 s( 37.65%)p 1.56( 58.68%)d 0.10( 3.67%) 0.0000 0.0167 0.5871 0.1776 -0.0062 0.1341 0.0240 -0.5137 0.0252 -0.5510 -0.0423 -0.0580 0.1645 -0.0592 0.0321 64. (0.00001) RY*( 5) C 6 s( 0.46%)p12.75( 5.88%)d99.99( 93.66%) 65. (0.00001) RY*( 6) C 6 s( 0.47%)p 8.18( 3.84%)d99.99( 95.69%) 66. (0.00002) RY*( 7) C 6 s( 6.80%)p 0.18( 1.22%)d13.53( 91.98%) 67. (0.00001) RY*( 8) C 6 s( 0.85%)p 1.20( 1.02%)d99.99( 98.13%) 68. (0.00002) RY*( 9) C 6 s( 0.56%)p11.39( 6.42%)d99.99( 93.02%) 69. (0.00000) RY*(10) C 6 s( 93.54%)p 0.03( 2.37%)d 0.04( 4.09%) 70. (0.00094) RY*( 1) H 7 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 0.0225 -0.0279 0.1379 71. (0.00005) RY*( 2) H 7 s( 0.11%)p99.99( 99.89%) 72. (0.00005) RY*( 3) H 7 s( 1.69%)p58.35( 98.31%) 73. (0.00001) RY*( 4) H 7 s( 0.29%)p99.99( 99.71%) 74. (0.00094) RY*( 1) H 8 s( 97.97%)p 0.02( 2.03%) -0.0020 0.9898 -0.0341 -0.1264 0.0560 75. (0.00005) RY*( 2) H 8 s( 0.29%)p99.99( 99.71%) 76. (0.00005) RY*( 3) H 8 s( 1.50%)p65.54( 98.50%) 77. (0.00001) RY*( 4) H 8 s( 0.29%)p99.99( 99.71%) 78. (0.00062) RY*( 1) H 9 s( 99.83%)p 0.00( 0.17%) -0.0007 0.9991 -0.0272 0.0282 0.0139 79. (0.00005) RY*( 2) H 9 s( 0.04%)p99.99( 99.96%) 80. (0.00006) RY*( 3) H 9 s( 0.10%)p99.99( 99.90%) 81. (0.00001) RY*( 4) H 9 s( 0.09%)p99.99( 99.91%) 82. (0.00050) RY*( 1) H 10 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 0.0265 0.0253 0.0209 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. (0.00048) RY*( 1) H 11 s( 99.80%)p 0.00( 0.20%) 0.0005 0.9990 -0.0282 0.0341 -0.0011 87. (0.00005) RY*( 2) H 11 s( 0.00%)p 1.00(100.00%) 88. (0.00005) RY*( 3) H 11 s( 0.00%)p 1.00(100.00%) 89. (0.00000) RY*( 4) H 11 s( 0.25%)p99.99( 99.75%) 90. (0.00310) RY*( 1) C 12 s( 0.00%)p 1.00( 91.10%)d 0.10( 8.89%) 0.0000 0.0025 0.0056 -0.0008 0.0190 0.8072 -0.0132 -0.5059 0.0029 0.0542 -0.1279 0.1764 -0.1636 -0.1210 -0.0070 91. (0.00303) RY*( 2) C 12 s( 0.00%)p 1.00( 90.35%)d 0.11( 9.65%) 0.0000 0.0000 -0.0001 0.0000 0.0083 0.3826 0.0146 0.6699 0.0121 0.5549 -0.1625 -0.0076 0.1116 -0.0041 0.2399 92. (0.00137) RY*( 3) C 12 s( 61.06%)p 0.61( 37.06%)d 0.03( 1.88%) 0.0000 -0.0070 0.7813 0.0068 -0.0163 0.2042 -0.0202 0.2911 0.0356 -0.4921 0.0265 -0.0575 -0.1025 -0.0165 0.0635 93. (0.00027) RY*( 4) C 12 s( 36.52%)p 1.66( 60.49%)d 0.08( 2.99%) 0.0000 0.0170 0.5738 0.1890 0.0125 -0.2824 0.0164 -0.3591 -0.0284 0.6284 0.0377 -0.0600 -0.1297 -0.0325 0.0834 94. (0.00001) RY*( 5) C 12 s( 0.24%)p19.24( 4.57%)d99.99( 95.19%) 95. (0.00002) RY*( 6) C 12 s( 1.54%)p 2.09( 3.22%)d61.89( 95.24%) 96. (0.00001) RY*( 7) C 12 s( 3.23%)p 1.31( 4.23%)d28.62( 92.54%) 97. (0.00001) RY*( 8) C 12 s( 0.15%)p 9.09( 1.40%)d99.99( 98.45%) 98. (0.00001) RY*( 9) C 12 s( 1.42%)p 3.96( 5.60%)d65.68( 92.98%) 99. (0.00000) RY*(10) C 12 s( 95.81%)p 0.02( 2.33%)d 0.02( 1.86%) 100. (0.00051) RY*( 1) H 13 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 -0.0002 -0.0119 -0.0439 101. (0.00006) RY*( 2) H 13 s( 0.02%)p99.99( 99.98%) 102. (0.00005) RY*( 3) H 13 s( 0.01%)p 1.00( 99.99%) 103. (0.00000) RY*( 4) H 13 s( 0.24%)p99.99( 99.76%) 104. (0.00046) RY*( 1) H 14 s( 99.82%)p 0.00( 0.18%) 0.0005 0.9991 -0.0254 0.0294 -0.0179 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. (0.00051) RY*( 1) H 15 s( 99.79%)p 0.00( 0.21%) 0.0004 0.9990 0.0273 0.0361 -0.0041 109. (0.00006) RY*( 2) H 15 s( 0.02%)p99.99( 99.98%) 110. (0.00005) RY*( 3) H 15 s( 0.00%)p 1.00(100.00%) 111. (0.00000) RY*( 4) H 15 s( 0.24%)p99.99( 99.76%) 112. (0.00075) RY*( 1) N 16 s( 67.97%)p 0.12( 7.88%)d 0.36( 24.15%) 0.0000 0.0011 0.8244 -0.0028 0.0007 0.0474 -0.0043 0.0353 0.0019 -0.2744 0.0473 -0.4594 0.0995 0.0998 -0.0914 113. (0.00075) RY*( 2) N 16 s( 4.07%)p 5.65( 22.98%)d17.94( 72.95%) 0.0000 0.0003 0.2017 -0.0007 0.0031 0.2153 0.0040 0.3630 0.0047 0.2272 0.1102 0.3433 -0.0544 0.6671 0.3893 114. (0.00068) RY*( 3) N 16 s( 14.47%)p 0.02( 0.23%)d 5.90( 85.30%) 0.0000 0.0008 0.3797 0.0225 0.0068 -0.0250 -0.0021 -0.0156 -0.0021 0.0373 0.3839 0.5687 0.1608 -0.5655 0.1912 115. (0.00065) RY*( 4) N 16 s( 0.00%)p 1.00( 9.98%)d 9.02( 90.02%) 0.0000 0.0000 0.0005 0.0001 -0.0066 -0.1265 -0.0114 -0.2218 -0.0095 -0.1851 -0.5098 -0.0497 0.3499 -0.0547 0.7159 116. (0.00061) RY*( 5) N 16 s( 5.14%)p 7.60( 39.11%)d10.84( 55.75%) 0.0000 0.0008 0.2239 -0.0363 -0.0102 -0.3928 -0.0041 -0.1570 0.0120 0.4603 -0.0844 -0.1548 -0.6711 -0.1187 0.2489 117. (0.00057) RY*( 6) N 16 s( 6.32%)p 0.41( 2.61%)d14.40( 91.07%) 0.0000 0.0000 0.2506 0.0208 -0.0126 0.0988 0.0149 0.0420 -0.0092 -0.1187 -0.7058 0.4805 -0.2193 -0.0259 -0.3644 118. (0.00040) RY*( 7) N 16 s( 1.67%)p32.09( 53.57%)d26.82( 44.76%) 0.0000 0.0003 0.1159 -0.0570 0.0085 -0.5632 0.0009 -0.0609 -0.0070 0.4633 -0.0842 0.0846 0.5444 0.2133 -0.3025 119. (0.00022) RY*( 8) N 16 s( 0.00%)p 1.00( 66.12%)d 0.51( 33.88%) 0.0000 0.0000 0.0003 0.0001 -0.0037 0.3309 -0.0064 0.5700 -0.0054 0.4761 -0.2557 -0.2864 0.1816 -0.3962 0.0369 120. (0.00021) RY*( 9) N 16 s( 0.92%)p99.99( 97.20%)d 2.05( 1.88%) 0.0000 0.0031 0.0952 0.0095 0.0010 0.5840 0.0021 -0.6800 -0.0031 0.4104 -0.0121 -0.0196 0.1031 0.0666 -0.0567 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 0.4155 -0.0725 -0.0134 0.2738 -0.0348 0.4492 0.0511 -0.7302 0.0169 -0.0258 -0.0601 -0.0161 0.0382 123. (0.00266) RY*( 2) C 17 s( 0.00%)p 1.00( 85.44%)d 0.17( 14.56%) 0.0000 0.0000 0.0005 0.0001 -0.0096 -0.3734 -0.0167 -0.6504 -0.0138 -0.5398 -0.1749 0.0353 0.1183 0.0563 0.3109 124. (0.00211) RY*( 3) C 17 s( 15.14%)p 5.25( 79.45%)d 0.36( 5.40%) 0.0000 -0.0184 0.3817 0.0734 0.0196 0.7020 -0.0264 -0.5271 0.0183 0.1498 0.0956 -0.1649 0.0860 0.0991 0.0216 125. (0.00086) RY*( 4) C 17 s( 67.54%)p 0.32( 21.74%)d 0.16( 10.72%) 0.0000 -0.0087 0.7569 0.3201 -0.0111 -0.3869 -0.0155 0.0086 0.0263 0.2580 -0.1415 0.2413 -0.0970 -0.1321 -0.0463 126. (0.00009) RY*( 5) C 17 s( 66.82%)p 0.06( 4.04%)d 0.44( 29.14%) 127. (0.00001) RY*( 6) C 17 s( 1.25%)p 4.27( 5.34%)d74.53( 93.40%) 128. (0.00001) RY*( 7) C 17 s( 2.19%)p 3.45( 7.55%)d41.24( 90.26%) 129. (0.00002) RY*( 8) C 17 s( 21.20%)p 0.14( 2.86%)d 3.58( 75.94%) 130. (0.00001) RY*( 9) C 17 s( 3.19%)p 0.67( 2.13%)d29.67( 94.68%) 131. (0.00001) RY*(10) C 17 s( 4.62%)p 2.22( 10.27%)d18.42( 85.11%) 132. (0.00222) RY*( 1) N 18 s( 72.04%)p 0.38( 27.07%)d 0.01( 0.89%) 0.0000 0.0254 0.8482 0.0180 0.0126 -0.2771 0.0172 -0.1754 -0.0294 0.4023 -0.0110 0.0060 0.0762 0.0337 -0.0420 133. (0.00016) RY*( 2) N 18 s( 21.24%)p 2.90( 61.54%)d 0.81( 17.22%) 0.0000 -0.0221 0.4450 -0.1177 0.0003 0.0387 0.0021 0.4871 -0.0027 -0.6137 0.1204 -0.2197 -0.2649 -0.0213 0.1970 134. (0.00001) RY*( 3) N 18 s( 1.05%)p94.38( 98.95%)d 0.00( 0.00%) 135. (0.00002) RY*( 4) N 18 s( 5.70%)p14.57( 83.01%)d 1.98( 11.30%) 136. (0.00000) RY*( 5) N 18 s( 95.95%)p 0.04( 4.04%)d 0.00( 0.01%) 137. (0.00000) RY*( 6) N 18 s( 0.30%)p 4.13( 1.23%)d99.99( 98.48%) 138. (0.00000) RY*( 7) N 18 s( 1.04%)p 3.29( 3.42%)d92.19( 95.55%) 139. (0.00000) RY*( 8) N 18 s( 1.60%)p 8.88( 14.21%)d52.63( 84.19%) 140. (0.00000) RY*( 9) N 18 s( 0.01%)p72.92( 1.03%)d99.99( 98.96%) 141. (0.00000) RY*(10) N 18 s( 1.00%)p 6.85( 6.83%)d92.49( 92.18%) 142. (0.00412) BD*( 1) C 1 - H 2 ( 36.34%) 0.6028* C 1 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5149 -0.0023 0.0003 0.5657 0.0128 -0.5868 0.0232 0.2631 0.0009 0.0177 -0.0065 0.0088 0.0048 0.0082 ( 63.66%) -0.7979* H 2 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0182 0.0122 -0.0076 143. (0.00443) BD*( 1) C 1 - H 3 ( 36.52%) 0.6043* C 1 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 0.5136 0.0034 -0.0004 0.1830 -0.0271 -0.5557 -0.0041 -0.6266 0.0037 -0.0080 -0.0090 0.0175 -0.0056 0.0069 ( 63.48%) -0.7968* H 3 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 -0.0001 0.0161 0.0166 144. (0.00555) BD*( 1) C 1 - H 4 ( 35.86%) 0.5988* C 1 s( 26.90%)p 2.71( 73.04%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2714 0.0188 0.4021 0.0049 -0.7031 0.0198 -0.0035 0.0080 0.0147 0.0027 -0.0145 ( 64.14%) -0.8009* H 4 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0107 -0.0124 0.0167 145. (0.01787) BD*( 1) C 1 - N 16 ( 66.88%) 0.8178* C 1 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) -0.0003 -0.4491 0.0244 -0.0023 -0.7542 -0.0323 -0.4279 -0.0208 -0.2065 -0.0087 -0.0288 -0.0141 -0.0078 -0.0173 0.0174 ( 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 0.7268 0.0006 0.4233 -0.0015 0.1969 0.0000 -0.0127 -0.0059 -0.0034 -0.0064 0.0074 146. (0.01269) BD*( 1) C 5 - H 7 ( 34.60%) 0.5882* C 5 s( 26.11%)p 2.83( 73.85%)d 0.00( 0.05%) 0.0003 -0.5109 -0.0071 0.0006 -0.7072 -0.0055 -0.4571 0.0258 -0.1695 0.0058 -0.0169 -0.0078 -0.0049 -0.0059 0.0073 ( 65.40%) -0.8087* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0028 0.0210 0.0098 0.0045 147. (0.01269) BD*( 1) C 5 - H 8 ( 34.60%) 0.5882* C 5 s( 26.11%)p 2.83( 73.84%)d 0.00( 0.05%) -0.0003 0.5109 0.0071 -0.0006 0.1355 0.0211 -0.5374 0.0014 -0.6561 0.0167 -0.0015 -0.0031 0.0177 -0.0089 0.0073 ( 65.40%) -0.8087* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0028 -0.0064 0.0155 0.0166 148. (0.04329) BD*( 1) C 5 - N 16 ( 64.52%) 0.8033* C 5 s( 20.82%)p 3.80( 79.04%)d 0.01( 0.14%) 0.0000 0.4558 -0.0205 0.0000 -0.6371 -0.0190 0.5691 0.0206 -0.2444 -0.0117 -0.0303 0.0111 -0.0106 0.0052 -0.0152 ( 35.48%) -0.5956* N 16 s( 24.08%)p 3.15( 75.88%)d 0.00( 0.04%) 0.0000 0.4908 -0.0010 0.0003 0.5984 0.0031 -0.5710 0.0006 0.2734 -0.0029 -0.0151 0.0072 -0.0068 0.0008 -0.0069 149. (0.02337) BD*( 1) C 5 - C 17 ( 48.65%) 0.6975* C 5 s( 27.00%)p 2.70( 72.93%)d 0.00( 0.07%) 0.0000 0.5195 -0.0093 0.0016 -0.2702 0.0129 -0.4197 -0.0102 0.6927 0.0033 0.0081 -0.0133 -0.0167 -0.0020 0.0128 ( 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 0.1955 0.0100 0.3540 -0.0107 -0.5617 0.0059 0.0035 -0.0060 -0.0155 -0.0041 0.0093 150. (0.00555) BD*( 1) C 6 - H 9 ( 35.86%) 0.5989* C 6 s( 26.90%)p 2.72( 73.05%)d 0.00( 0.05%) 0.0000 -0.5187 -0.0041 0.0004 0.2853 0.0005 0.4273 -0.0270 -0.6824 -0.0066 -0.0074 0.0091 0.0173 0.0045 -0.0072 ( 64.14%) -0.8009* H 9 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0010 -0.0080 -0.0078 0.0206 151. (0.00443) BD*( 1) C 6 - H 10 ( 36.52%) 0.6043* C 6 s( 26.38%)p 2.79( 73.57%)d 0.00( 0.05%) 0.0000 -0.5136 -0.0034 0.0004 -0.7356 0.0176 -0.4058 -0.0124 -0.1707 -0.0174 -0.0148 -0.0045 -0.0016 -0.0128 0.0112 ( 63.48%) -0.7967* H 10 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 0.0171 0.0135 0.0079 152. (0.00412) BD*( 1) C 6 - H 11 ( 36.34%) 0.6028* C 6 s( 26.52%)p 2.77( 73.43%)d 0.00( 0.05%) 0.0000 -0.5150 -0.0023 0.0003 0.5907 -0.0050 -0.5437 -0.0078 0.2983 -0.0248 0.0155 -0.0119 0.0104 -0.0028 0.0049 ( 63.66%) -0.7979* H 11 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0005 -0.0156 0.0167 -0.0038 153. (0.01787) BD*( 1) C 6 - N 16 ( 66.88%) 0.8178* C 6 s( 20.23%)p 3.94( 79.60%)d 0.01( 0.17%) 0.0003 0.4491 -0.0244 0.0023 0.1658 0.0058 -0.5951 -0.0253 -0.6426 -0.0296 -0.0091 -0.0094 0.0342 -0.0146 0.0115 ( 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 -0.1546 -0.0013 0.5716 0.0004 0.6289 -0.0010 -0.0033 -0.0034 0.0146 -0.0062 0.0055 154. (0.00470) BD*( 1) C 12 - H 13 ( 36.45%) 0.6037* C 12 s( 26.47%)p 2.78( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.1492 -0.0056 0.5880 -0.0240 0.6049 0.0128 0.0046 0.0034 -0.0194 0.0107 -0.0024 ( 63.55%) -0.7972* H 13 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0049 -0.0121 -0.0192 155. (0.00406) BD*( 1) C 12 - H 14 ( 36.19%) 0.6015* C 12 s( 26.50%)p 2.77( 73.45%)d 0.00( 0.05%) 0.0000 0.5148 0.0023 -0.0004 -0.6042 0.0204 0.5538 0.0023 -0.2490 -0.0168 -0.0182 0.0065 -0.0048 0.0039 -0.0099 ( 63.81%) -0.7988* H 14 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0005 0.0135 -0.0160 0.0099 156. (0.00470) BD*( 1) C 12 - H 15 ( 36.45%) 0.6037* C 12 s( 26.48%)p 2.77( 73.47%)d 0.00( 0.05%) 0.0000 -0.5145 -0.0037 0.0004 -0.7209 0.0038 -0.4069 -0.0076 -0.2206 0.0264 -0.0141 -0.0116 -0.0063 -0.0099 0.0076 ( 63.55%) -0.7972* H 15 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 0.0193 0.0129 0.0015 157. (0.01630) BD*( 1) C 12 - N 16 ( 66.64%) 0.8163* C 12 s( 20.57%)p 3.85( 79.27%)d 0.01( 0.17%) 0.0003 0.4529 -0.0236 0.0025 -0.3024 -0.0159 -0.4244 -0.0163 0.7209 0.0307 0.0111 -0.0195 -0.0274 -0.0038 0.0196 ( 33.36%) -0.5776* N 16 s( 25.21%)p 2.97( 74.76%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 0.0000 0.2990 -0.0039 0.4094 0.0018 -0.7004 0.0006 0.0048 -0.0094 -0.0117 -0.0009 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 -0.2346 -0.0165 -0.3490 -0.0342 0.5825 0.0526 0.0039 -0.0075 -0.0108 -0.0014 0.0074 ( 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 0.2084 0.0031 0.3778 0.0037 -0.5989 -0.0066 0.0150 -0.0244 -0.0431 -0.0090 0.0292 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 0.0001 0.0000 0.0000 0.4044 -0.0064 0.7032 -0.0112 0.5841 -0.0093 -0.0109 0.0020 0.0073 0.0032 0.0190 ( 47.13%) -0.6865* N 18 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 -0.0001 0.0000 0.0000 0.4037 0.0058 0.7019 0.0101 0.5832 0.0084 0.0258 -0.0104 -0.0173 -0.0157 -0.0524 160. (0.01519) 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 0.8615 -0.0200 -0.5057 0.0105 0.0124 0.0013 -0.0040 0.0140 -0.0083 -0.0112 0.0013 ( 49.36%) -0.7026* N 18 s( 0.03%)p99.99( 99.57%)d15.39( 0.40%) 0.0000 0.0160 -0.0026 0.0004 0.8636 0.0137 -0.4996 -0.0071 0.0035 -0.0009 0.0191 -0.0447 0.0258 0.0319 0.0003 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 ======================================================================================== 7. BD ( 1) C 5 - N 16 107.3 137.1 106.2 138.0 1.4 -- -- -- 17. BD ( 1) C 17 - N 18 35.8 238.5 35.8 236.8 1.0 144.2 61.0 1.5 18. BD ( 2) C 17 - N 18 35.8 238.5 54.2 60.1 90.0 54.2 60.1 90.0 19. BD ( 3) C 17 - N 18 35.8 238.5 89.2 329.5 89.9 89.9 330.0 89.2 27. LP ( 1) N 18 -- -- 35.8 238.3 -- -- -- -- 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 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 2. BD ( 1) C 1 - H 3 /153. BD*( 1) C 6 - N 16 2.59 0.77 0.040 3. BD ( 1) C 1 - H 4 /157. BD*( 1) C 12 - N 16 2.58 0.76 0.040 4. BD ( 1) C 1 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 4. BD ( 1) C 1 - N 16 / 60. RY*( 1) C 6 1.27 1.59 0.040 4. BD ( 1) C 1 - N 16 / 91. RY*( 2) C 12 0.95 1.60 0.035 4. BD ( 1) C 1 - N 16 /146. BD*( 1) C 5 - H 7 0.99 1.17 0.030 4. BD ( 1) C 1 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 4. BD ( 1) C 1 - N 16 /151. BD*( 1) C 6 - H 10 1.01 1.19 0.031 4. BD ( 1) C 1 - N 16 /153. BD*( 1) C 6 - N 16 0.64 0.96 0.022 4. BD ( 1) C 1 - N 16 /156. BD*( 1) C 12 - H 15 1.06 1.18 0.032 4. BD ( 1) C 1 - N 16 /157. BD*( 1) C 12 - N 16 0.71 0.96 0.023 5. BD ( 1) C 5 - H 7 /123. RY*( 2) C 17 1.12 1.45 0.036 5. BD ( 1) C 5 - H 7 /145. BD*( 1) C 1 - N 16 2.64 0.78 0.041 5. BD ( 1) C 5 - H 7 /149. BD*( 1) C 5 - C 17 0.97 0.99 0.028 5. BD ( 1) C 5 - H 7 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 5. BD ( 1) C 5 - H 7 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 5. BD ( 1) C 5 - H 7 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 6. BD ( 1) C 5 - H 8 /123. RY*( 2) C 17 1.12 1.45 0.036 6. BD ( 1) C 5 - H 8 /149. BD*( 1) C 5 - C 17 0.97 0.99 0.028 6. BD ( 1) C 5 - H 8 /153. BD*( 1) C 6 - N 16 2.64 0.78 0.041 6. BD ( 1) C 5 - H 8 /158. BD*( 1) C 17 - N 18 3.72 1.46 0.066 6. BD ( 1) C 5 - H 8 /159. BD*( 2) C 17 - N 18 4.47 0.67 0.049 6. BD ( 1) C 5 - H 8 /160. BD*( 3) C 17 - N 18 1.08 0.67 0.024 7. BD ( 1) C 5 - N 16 / 29. RY*( 2) C 1 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 / 61. RY*( 2) C 6 0.86 1.60 0.033 7. BD ( 1) C 5 - N 16 / 90. RY*( 1) C 12 1.30 1.60 0.041 7. BD ( 1) C 5 - N 16 /124. RY*( 3) C 17 0.61 1.62 0.028 7. BD ( 1) C 5 - N 16 /142. BD*( 1) C 1 - H 2 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /145. BD*( 1) C 1 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /152. BD*( 1) C 6 - H 11 0.95 1.19 0.030 7. BD ( 1) C 5 - N 16 /153. BD*( 1) C 6 - N 16 0.53 0.97 0.020 7. BD ( 1) C 5 - N 16 /155. BD*( 1) C 12 - H 14 0.97 1.19 0.031 7. BD ( 1) C 5 - N 16 /158. BD*( 1) C 17 - N 18 2.05 1.64 0.052 7. BD ( 1) C 5 - N 16 /160. BD*( 3) C 17 - N 18 2.08 0.85 0.038 8. BD ( 1) C 5 - C 17 /132. RY*( 1) N 18 2.55 2.46 0.071 8. BD ( 1) C 5 - C 17 /146. BD*( 1) C 5 - H 7 0.61 1.16 0.024 8. BD ( 1) C 5 - C 17 /147. BD*( 1) C 5 - H 8 0.61 1.16 0.024 8. BD ( 1) C 5 - C 17 /157. BD*( 1) C 12 - N 16 1.53 0.96 0.034 8. BD ( 1) C 5 - C 17 /158. BD*( 1) C 17 - N 18 5.11 1.63 0.082 9. BD ( 1) C 6 - H 9 /157. BD*( 1) C 12 - N 16 2.58 0.76 0.040 10. BD ( 1) C 6 - H 10 /145. BD*( 1) C 1 - N 16 2.59 0.77 0.040 11. BD ( 1) C 6 - H 11 /148. BD*( 1) C 5 - N 16 3.00 0.74 0.042 12. BD ( 1) C 6 - N 16 / 28. RY*( 1) C 1 1.27 1.59 0.040 12. BD ( 1) C 6 - N 16 / 50. RY*( 1) C 5 1.22 1.81 0.042 12. BD ( 1) C 6 - N 16 / 91. RY*( 2) C 12 0.95 1.60 0.035 12. BD ( 1) C 6 - N 16 /143. BD*( 1) C 1 - H 3 1.01 1.19 0.031 12. BD ( 1) C 6 - N 16 /145. BD*( 1) C 1 - N 16 0.64 0.96 0.022 12. BD ( 1) C 6 - N 16 /147. BD*( 1) C 5 - H 8 0.99 1.17 0.030 12. BD ( 1) C 6 - N 16 /148. BD*( 1) C 5 - N 16 0.56 0.94 0.021 12. BD ( 1) C 6 - N 16 /154. BD*( 1) C 12 - H 13 1.06 1.18 0.032 12. BD ( 1) C 6 - N 16 /157. BD*( 1) C 12 - N 16 0.71 0.96 0.023 13. BD ( 1) C 12 - H 13 /153. BD*( 1) C 6 - N 16 2.55 0.77 0.040 14. BD ( 1) C 12 - H 14 /148. BD*( 1) C 5 - N 16 2.64 0.74 0.040 15. BD ( 1) C 12 - H 15 /145. BD*( 1) C 1 - N 16 2.55 0.77 0.040 16. BD ( 1) C 12 - N 16 / 29. RY*( 2) C 1 0.82 1.59 0.032 16. BD ( 1) C 12 - N 16 / 51. RY*( 2) C 5 1.13 1.57 0.038 16. BD ( 1) C 12 - N 16 / 61. RY*( 2) C 6 0.82 1.59 0.032 16. BD ( 1) C 12 - N 16 /144. BD*( 1) C 1 - H 4 1.05 1.20 0.032 16. BD ( 1) C 12 - N 16 /145. BD*( 1) C 1 - N 16 0.68 0.97 0.023 16. BD ( 1) C 12 - N 16 /148. BD*( 1) C 5 - N 16 0.71 0.94 0.023 16. BD ( 1) C 12 - N 16 /149. BD*( 1) C 5 - C 17 1.59 1.18 0.039 16. BD ( 1) C 12 - N 16 /150. BD*( 1) C 6 - H 9 1.05 1.20 0.032 16. BD ( 1) C 12 - N 16 /153. BD*( 1) C 6 - N 16 0.68 0.97 0.023 17. BD ( 1) C 17 - N 18 / 52. RY*( 3) C 5 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 /149. BD*( 1) C 5 - C 17 5.25 1.47 0.079 18. BD ( 2) C 17 - N 18 /146. BD*( 1) C 5 - H 7 2.02 0.76 0.035 18. BD ( 2) C 17 - N 18 /147. BD*( 1) C 5 - H 8 2.02 0.76 0.035 19. BD ( 3) C 17 - N 18 / 53. RY*( 4) C 5 0.50 1.70 0.026 19. BD ( 3) C 17 - N 18 /146. BD*( 1) C 5 - H 7 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /147. BD*( 1) C 5 - H 8 0.62 0.76 0.019 19. BD ( 3) C 17 - N 18 /148. BD*( 1) C 5 - N 16 6.38 0.53 0.052 20. CR ( 1) C 1 / 38. RY*( 1) H 2 0.54 10.76 0.068 20. CR ( 1) C 1 / 42. RY*( 1) H 3 0.53 10.76 0.068 20. CR ( 1) C 1 / 46. RY*( 1) H 4 0.62 10.81 0.073 21. CR ( 1) C 5 / 70. RY*( 1) H 7 0.56 10.82 0.069 21. CR ( 1) C 5 / 74. RY*( 1) H 8 0.56 10.82 0.069 21. CR ( 1) C 5 /120. RY*( 9) N 16 0.74 11.12 0.081 21. CR ( 1) C 5 /122. RY*( 1) C 17 1.23 10.86 0.104 21. CR ( 1) C 5 /158. BD*( 1) C 17 - N 18 3.56 11.06 0.177 22. CR ( 1) C 6 / 78. RY*( 1) H 9 0.62 10.81 0.073 22. CR ( 1) C 6 / 82. RY*( 1) H 10 0.53 10.76 0.068 22. CR ( 1) C 6 / 86. RY*( 1) H 11 0.54 10.76 0.068 23. CR ( 1) C 12 /100. RY*( 1) H 13 0.54 10.77 0.068 23. CR ( 1) C 12 /104. RY*( 1) H 14 0.55 10.76 0.069 23. CR ( 1) C 12 /108. RY*( 1) H 15 0.54 10.77 0.068 24. CR ( 1) N 16 / 30. RY*( 3) C 1 0.78 15.39 0.098 24. CR ( 1) N 16 / 62. RY*( 3) C 6 0.78 15.39 0.098 24. CR ( 1) N 16 / 92. RY*( 3) C 12 0.76 15.43 0.097 25. CR ( 1) C 17 / 51. RY*( 2) C 5 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 /149. BD*( 1) C 5 - 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 /149. BD*( 1) C 5 - 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 1.98976 -0.72136 148(v) 2. BD ( 1) C 1 - H 3 1.99102 -0.72199 153(v) 3. BD ( 1) C 1 - H 4 1.98997 -0.72016 157(v) 4. BD ( 1) C 1 - N 16 1.98448 -0.92010 60(v),50(v),156(v),151(v) 146(v),91(v),157(g),153(g) 148(g) 5. BD ( 1) C 5 - H 7 1.97039 -0.74001 159(v),158(v),145(v),123(v) 160(v),149(g) 6. BD ( 1) C 5 - H 8 1.97039 -0.74003 159(v),158(v),153(v),123(v) 160(v),149(g) 7. BD ( 1) C 5 - N 16 1.97748 -0.92425 160(v),158(v),90(v),155(v) 152(v),142(v),29(v),61(v) 124(v),153(g),145(g) 8. BD ( 1) C 5 - C 17 1.98886 -0.91554 158(g),132(v),157(v),146(g) 147(g) 9. BD ( 1) C 6 - H 9 1.98996 -0.72016 157(v) 10. BD ( 1) C 6 - H 10 1.99102 -0.72199 145(v) 11. BD ( 1) C 6 - H 11 1.98976 -0.72137 148(v) 12. BD ( 1) C 6 - N 16 1.98448 -0.92009 28(v),50(v),154(v),143(v) 147(v),91(v),157(g),145(g) 148(g) 13. BD ( 1) C 12 - H 13 1.99104 -0.72679 153(v) 14. BD ( 1) C 12 - H 14 1.98975 -0.72525 148(v) 15. BD ( 1) C 12 - H 15 1.99104 -0.72680 145(v) 16. BD ( 1) C 12 - N 16 1.98349 -0.92276 149(v),51(v),150(v),144(v) 61(v),29(v),148(g),145(g) 153(g) 17. BD ( 1) C 17 - N 18 1.99595 -1.21717 149(g),122(g),52(v) 18. BD ( 2) C 17 - N 18 1.98641 -0.50920 146(v),147(v) 19. BD ( 3) C 17 - N 18 1.96829 -0.50994 148(v),147(v),146(v),53(v) 20. CR ( 1) C 1 1.99945 -10.30164 46(v),38(v),42(v) 21. CR ( 1) C 5 1.99915 -10.34249 158(v),122(v),120(v),74(v) 70(v) 22. CR ( 1) C 6 1.99945 -10.30164 78(v),86(v),82(v) 23. CR ( 1) C 12 1.99946 -10.30707 104(v),100(v),108(v) 24. CR ( 1) N 16 1.99950 -14.50022 30(v),62(v),92(v) 25. CR ( 1) C 17 1.99940 -10.27372 51(v),132(v),133(v),158(g) 26. CR ( 1) N 18 1.99965 -14.25137 122(v),149(v) 27. LP ( 1) N 18 1.96784 -0.68176 122(v),149(v),126(v) 28. RY*( 1) C 1 0.00309 0.66724 29. RY*( 2) C 1 0.00283 0.67222 30. RY*( 3) C 1 0.00149 0.89001 31. RY*( 4) C 1 0.00029 0.83127 32. RY*( 5) C 1 0.00003 1.99680 33. RY*( 6) C 1 0.00002 1.98996 34. RY*( 7) C 1 0.00001 2.23222 35. RY*( 8) C 1 0.00002 1.89324 36. RY*( 9) C 1 0.00000 3.83368 37. RY*( 10) C 1 0.00001 2.08488 38. RY*( 1) H 2 0.00048 0.46250 39. RY*( 2) H 2 0.00005 2.14916 40. RY*( 3) H 2 0.00005 2.16340 41. RY*( 4) H 2 0.00000 2.76650 42. RY*( 1) H 3 0.00050 0.46294 43. RY*( 2) H 3 0.00005 2.14637 44. RY*( 3) H 3 0.00006 2.16438 45. RY*( 4) H 3 0.00000 2.76593 46. RY*( 1) H 4 0.00062 0.50553 47. RY*( 2) H 4 0.00006 2.17635 48. RY*( 3) H 4 0.00005 2.17419 49. RY*( 4) H 4 0.00001 2.75520 50. RY*( 1) C 5 0.00384 0.88523 51. RY*( 2) C 5 0.00324 0.64956 52. RY*( 3) C 5 0.00182 1.19147 53. RY*( 4) C 5 0.00063 1.18524 54. RY*( 5) C 5 0.00037 1.38508 55. RY*( 6) C 5 0.00038 1.89299 56. RY*( 7) C 5 0.00004 1.99895 57. RY*( 8) C 5 0.00003 4.09639 58. RY*( 9) C 5 0.00001 1.98371 59. RY*( 10) C 5 0.00001 1.98463 60. RY*( 1) C 6 0.00309 0.66723 61. RY*( 2) C 6 0.00283 0.67223 62. RY*( 3) C 6 0.00149 0.89010 63. RY*( 4) C 6 0.00029 0.83119 64. RY*( 5) C 6 0.00001 2.14147 65. RY*( 6) C 6 0.00001 1.98373 66. RY*( 7) C 6 0.00002 2.18716 67. RY*( 8) C 6 0.00001 1.93319 68. RY*( 9) C 6 0.00002 1.95124 69. RY*( 10) C 6 0.00000 3.83400 70. RY*( 1) H 7 0.00094 0.47831 71. RY*( 2) H 7 0.00005 2.18111 72. RY*( 3) H 7 0.00005 2.16905 73. RY*( 4) H 7 0.00001 2.74349 74. RY*( 1) H 8 0.00094 0.47825 75. RY*( 2) H 8 0.00005 2.19200 76. RY*( 3) H 8 0.00005 2.15815 77. RY*( 4) H 8 0.00001 2.74349 78. RY*( 1) H 9 0.00062 0.50557 79. RY*( 2) H 9 0.00005 2.16710 80. RY*( 3) H 9 0.00006 2.18351 81. RY*( 4) H 9 0.00001 2.75516 82. RY*( 1) H 10 0.00050 0.46297 83. RY*( 2) H 10 0.00005 2.15079 84. RY*( 3) H 10 0.00005 2.15994 85. RY*( 4) H 10 0.00000 2.76592 86. RY*( 1) H 11 0.00048 0.46246 87. RY*( 2) H 11 0.00005 2.15787 88. RY*( 3) H 11 0.00005 2.15470 89. RY*( 4) H 11 0.00000 2.76652 90. RY*( 1) C 12 0.00310 0.67166 91. RY*( 2) C 12 0.00303 0.67762 92. RY*( 3) C 12 0.00137 0.93137 93. RY*( 4) C 12 0.00027 0.82940 94. RY*( 5) C 12 0.00001 2.16795 95. RY*( 6) C 12 0.00002 1.95560 96. RY*( 7) C 12 0.00001 2.11671 97. RY*( 8) C 12 0.00001 1.94750 98. RY*( 9) C 12 0.00001 1.93447 99. RY*( 10) C 12 0.00000 3.86310 100. RY*( 1) H 13 0.00051 0.46157 101. RY*( 2) H 13 0.00006 2.15851 102. RY*( 3) H 13 0.00005 2.14719 103. RY*( 4) H 13 0.00000 2.75745 104. RY*( 1) H 14 0.00046 0.45757 105. RY*( 2) H 14 0.00005 2.15719 106. RY*( 3) H 14 0.00005 2.15648 107. RY*( 4) H 14 0.00000 2.76454 108. RY*( 1) H 15 0.00051 0.46156 109. RY*( 2) H 15 0.00006 2.15983 110. RY*( 3) H 15 0.00005 2.14589 111. RY*( 4) H 15 0.00000 2.75745 112. RY*( 1) N 16 0.00075 1.51608 113. RY*( 2) N 16 0.00075 1.56872 114. RY*( 3) N 16 0.00068 1.71950 115. RY*( 4) N 16 0.00065 1.94702 116. RY*( 5) N 16 0.00061 1.72957 117. RY*( 6) N 16 0.00057 2.03487 118. RY*( 7) N 16 0.00040 1.26547 119. RY*( 8) N 16 0.00022 1.12492 120. RY*( 9) N 16 0.00021 0.77753 121. RY*( 10) N 16 0.00001 3.81910 122. RY*( 1) C 17 0.01850 0.52129 123. RY*( 2) C 17 0.00266 0.70697 124. RY*( 3) C 17 0.00211 0.69729 125. RY*( 4) C 17 0.00086 0.93518 126. RY*( 5) C 17 0.00009 3.80473 127. RY*( 6) C 17 0.00001 1.73505 128. RY*( 7) C 17 0.00001 1.96988 129. RY*( 8) C 17 0.00002 2.44218 130. RY*( 9) C 17 0.00001 1.74616 131. RY*( 10) C 17 0.00001 2.09263 132. RY*( 1) N 18 0.00222 1.54143 133. RY*( 2) N 18 0.00016 1.12186 134. RY*( 3) N 18 0.00001 0.65984 135. RY*( 4) N 18 0.00002 0.99003 136. RY*( 5) N 18 0.00000 3.81620 137. RY*( 6) N 18 0.00000 1.64060 138. RY*( 7) N 18 0.00000 1.69470 139. RY*( 8) N 18 0.00000 1.78287 140. RY*( 9) N 18 0.00000 1.61708 141. RY*( 10) N 18 0.00000 1.70811 142. BD*( 1) C 1 - H 2 0.00412 0.26946 143. BD*( 1) C 1 - H 3 0.00443 0.26685 144. BD*( 1) C 1 - H 4 0.00555 0.27686 145. BD*( 1) C 1 - N 16 0.01787 0.04435 146. BD*( 1) C 5 - H 7 0.01269 0.24913 147. BD*( 1) C 5 - H 8 0.01269 0.24914 148. BD*( 1) C 5 - N 16 0.04329 0.01941 149. BD*( 1) C 5 - C 17 0.02337 0.25330 150. BD*( 1) C 6 - H 9 0.00555 0.27684 151. BD*( 1) C 6 - H 10 0.00443 0.26684 152. BD*( 1) C 6 - H 11 0.00412 0.26948 153. BD*( 1) C 6 - N 16 0.01787 0.04434 154. BD*( 1) C 12 - H 13 0.00470 0.26291 155. BD*( 1) C 12 - H 14 0.00406 0.26674 156. BD*( 1) C 12 - H 15 0.00470 0.26292 157. BD*( 1) C 12 - N 16 0.01630 0.04335 158. BD*( 1) C 17 - N 18 0.00989 0.71766 159. BD*( 2) C 17 - N 18 0.02866 -0.07050 160. BD*( 3) C 17 - N 18 0.01519 -0.07045 ------------------------------- Total Lewis 53.68741 ( 99.4211%) Valence non-Lewis 0.23950 ( 0.4435%) Rydberg non-Lewis 0.07310 ( 0.1354%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-35-1\SP\RB3LYP\6-31G(d,p)\C5H11N2(1+)\SCAN-USER-1\19-N ov-2013\0\\# rb3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity int=ultrafine scf=conver=9\\[N(CH3)3(CH2CN)]+ energy\\1,1\C,0,-3.0299 5512,0.025234,1.34252679\H,0,-3.76390985,0.7569412,1.00573898\H,0,-2.8 1919547,-0.68846186,0.54545562\H,0,-3.39451652,-0.49432698,2.22826502\ C,0,-0.6850353,-0.23163968,2.14628075\C,0,-2.02838051,1.76680385,2.788 01771\H,0,0.2276318,0.33329691,2.3553266\H,0,-0.49124039,-0.91747877,1 .31689204\H,0,-2.3955082,1.24126214,3.6691674\H,0,-1.10359164,2.295517 01,3.02111832\H,0,-2.78004222,2.46826528,2.42684395\C,0,-1.23214527,1. 47662651,0.46705755\H,0,-1.03847646,0.74546707,-0.3183425\H,0,-1.98908 914,2.186835,0.13528931\H,0,-0.31457101,2.00529095,0.72691436\N,0,-1.7 5287836,0.75960166,1.69174255\C,0,-1.10553233,-0.97355656,3.3312848\N, 0,-1.45977302,-1.55151122,4.27213995\\Version=ES64L-G09RevD.01\HF=-306 .3937601\RMSD=6.423e-10\Dipole=0.0770597,1.4217256,-1.7655578\Quadrupo le=6.882664,-2.9180182,-3.9646458,-6.8129439,-6.7861027,9.6408898\PG=C 01 [X(C5H11N2)]\\@ THE RED LIGHT IS ALWAYS LONGER THAN THE GREEN LIGHT. -- PETER'S THEORY OF RELATIVITY Job cpu time: 0 days 0 hours 2 minutes 46.4 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 16:44:51 2013.