Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66683/Gau-3204.inp -scrdir=/home/scan-user-1/run/66683/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 3205. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 22-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2974935.cx1b/rwf ----------------------------------------------------- # rb3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity ----------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=111,11=2,16=1,25=1,30=1,74=-5,116=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- [N(CH3)3(CHCN)]+_MO ------------------- Charge = 1 Multiplicity = 1 Symbolic Z-Matrix: C 0.32153 2.70612 -1.25953 H -0.08197 2.18571 -2.12803 H -0.03632 3.73623 -1.24001 H 1.411 2.68508 -1.28116 C -1.67568 2.01636 0.02212 H -2.04798 1.50382 -0.86476 H -2.01821 1.50158 0.92046 H -2.01785 3.05186 0.02453 C 0.32181 0.56144 -0.02156 H 1.41129 0.55375 -0.0484 H -0.03782 0.06175 0.8787 H -0.07953 0.07018 -0.90792 C 0.34281 2.71606 1.23345 H -0.05676 3.73401 1.21759 H -0.05733 2.19453 2.1075 C 1.80242 2.74892 1.2905 N 2.96134 2.76991 1.32687 N -0.16361 1.99602 -0.01291 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.321533 2.706121 -1.259527 2 1 0 -0.081974 2.185711 -2.128033 3 1 0 -0.036320 3.736234 -1.240006 4 1 0 1.410997 2.685076 -1.281158 5 6 0 -1.675675 2.016363 0.022115 6 1 0 -2.047982 1.503817 -0.864761 7 1 0 -2.018205 1.501579 0.920455 8 1 0 -2.017848 3.051861 0.024530 9 6 0 0.321812 0.561440 -0.021560 10 1 0 1.411294 0.553754 -0.048395 11 1 0 -0.037816 0.061748 0.878702 12 1 0 -0.079530 0.070181 -0.907921 13 6 0 0.342812 2.716063 1.233454 14 1 0 -0.056755 3.734007 1.217592 15 1 0 -0.057333 2.194533 2.107498 16 6 0 1.802423 2.748920 1.290495 17 7 0 2.961337 2.769913 1.326866 18 7 0 -0.163613 1.996021 -0.012913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089930 0.000000 3 H 1.090675 1.787400 0.000000 4 H 1.089882 1.787603 1.789233 0.000000 5 C 2.471278 2.681734 2.690426 3.416613 0.000000 6 H 2.686257 2.434343 3.028412 3.678763 1.089892 7 H 3.417253 3.675637 3.686346 4.243488 1.090571 8 H 2.690919 3.021813 2.448239 3.687321 1.090571 9 C 2.476332 2.690451 3.419384 2.698656 2.471571 10 H 2.699464 3.036121 3.693739 2.462161 3.416662 11 H 3.419629 3.681525 4.241553 3.694037 2.690138 12 H 2.689360 2.442160 3.681317 3.032928 2.683332 13 C 2.493092 3.429477 2.702313 2.732262 2.455853 14 H 2.708463 3.686606 2.457684 3.081932 2.645821 15 H 3.426678 4.235612 3.685521 3.725536 2.645675 16 C 2.949149 3.943918 3.280122 2.602055 3.773936 17 N 3.696223 4.641052 4.063072 3.035217 4.875664 18 N 1.514482 2.125178 2.133144 2.136034 1.512605 6 7 8 9 10 6 H 0.000000 7 H 1.785466 0.000000 8 H 1.785550 1.790546 0.000000 9 C 2.686073 2.692013 3.417357 0.000000 10 H 3.679085 3.687615 4.243215 1.089840 0.000000 11 H 3.026548 2.448836 3.686586 1.090640 1.789273 12 H 2.435565 3.024950 3.676542 1.089976 1.787508 13 C 3.404107 2.673451 2.673383 2.493572 2.731368 14 H 3.643478 2.986522 2.394704 3.426951 3.724500 15 H 3.643364 2.394635 2.986200 2.709914 3.081704 16 C 4.584870 4.036086 4.035953 2.949367 2.600839 17 N 5.612442 5.154579 5.154402 3.696309 3.034030 18 N 2.125737 2.134282 2.134101 1.514508 2.135820 11 12 13 14 15 11 H 0.000000 12 H 1.787130 0.000000 13 C 2.704832 3.429949 0.000000 14 H 3.687912 4.235794 1.093671 0.000000 15 H 2.461523 3.688647 1.093646 1.778177 0.000000 16 C 3.282826 3.943403 1.461095 2.105292 2.105595 17 N 4.065702 4.640011 2.620744 3.170221 3.170618 18 N 2.133592 2.125316 1.525896 2.132172 2.132333 16 17 18 16 C 0.000000 17 N 1.159675 0.000000 18 N 2.476091 3.487009 0.000000 Stoichiometry C5H11N2(1+) Framework group C1[X(C5H11N2)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.594145 -0.880181 1.243354 2 1 0 1.437322 -1.570724 1.231080 3 1 0 0.649654 -0.236252 2.121902 4 1 0 -0.344970 -1.433254 1.239143 5 6 0 1.971415 0.748779 -0.004375 6 1 0 2.793089 0.032748 -0.000504 7 1 0 2.019168 1.364812 -0.903023 8 1 0 2.019072 1.374589 0.887497 9 6 0 0.594217 -0.895190 -1.232932 10 1 0 -0.345966 -1.446286 -1.222984 11 1 0 0.652471 -0.262750 -2.119568 12 1 0 1.435926 -1.587355 -1.211023 13 6 0 -0.472003 0.995605 -0.005751 14 1 0 -0.362213 1.627635 0.880025 15 1 0 -0.362017 1.618205 -0.898127 16 6 0 -1.781027 0.346576 -0.002080 17 7 0 -2.815405 -0.177732 0.000936 18 7 0 0.667974 -0.018682 -0.000038 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4735629 1.7492832 1.7330046 Standard basis: 6-31+G(d,p) (6D, 7F) There are 188 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 188 basis functions, 301 primitive gaussians, 188 cartesian basis functions 27 alpha electrons 27 beta electrons nuclear repulsion energy 315.6430605931 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 188 RedAO= T NBF= 188 NBsUse= 188 1.00D-06 NBFU= 188 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=161481724. SCF Done: E(RB3LYP) = -306.398583756 A.U. after 12 cycles Convg = 0.5154D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.67124 -14.52203 -10.47441 -10.43184 -10.42655 Alpha occ. eigenvalues -- -10.42654 -10.40862 -1.21714 -1.08487 -0.97577 Alpha occ. eigenvalues -- -0.94235 -0.93980 -0.83834 -0.74720 -0.72617 Alpha occ. eigenvalues -- -0.72059 -0.67187 -0.65486 -0.61961 -0.61117 Alpha occ. eigenvalues -- -0.60315 -0.59573 -0.59412 -0.59353 -0.53200 Alpha occ. eigenvalues -- -0.51456 -0.50602 Alpha virt. eigenvalues -- -0.19077 -0.15957 -0.15026 -0.12604 -0.12055 Alpha virt. eigenvalues -- -0.12007 -0.11565 -0.10983 -0.10167 -0.09306 Alpha virt. eigenvalues -- -0.07703 -0.07474 -0.06281 -0.04150 -0.04146 Alpha virt. eigenvalues -- -0.03693 -0.03098 -0.03048 -0.02315 -0.01084 Alpha virt. eigenvalues -- -0.00539 -0.00102 -0.00019 0.00380 0.00795 Alpha virt. eigenvalues -- 0.01078 0.01287 0.02812 0.06652 0.06679 Alpha virt. eigenvalues -- 0.08393 0.09086 0.09296 0.10772 0.11053 Alpha virt. eigenvalues -- 0.11706 0.11950 0.12993 0.13968 0.14914 Alpha virt. eigenvalues -- 0.15149 0.19321 0.19667 0.20096 0.21726 Alpha virt. eigenvalues -- 0.33641 0.37564 0.40469 0.45282 0.46589 Alpha virt. eigenvalues -- 0.46826 0.47630 0.50736 0.51651 0.54240 Alpha virt. eigenvalues -- 0.59785 0.59860 0.61870 0.63029 0.66324 Alpha virt. eigenvalues -- 0.67550 0.71768 0.72711 0.73657 0.75373 Alpha virt. eigenvalues -- 0.75755 0.78108 0.80207 0.80396 0.81125 Alpha virt. eigenvalues -- 0.81202 0.84387 0.87398 0.89978 0.91490 Alpha virt. eigenvalues -- 0.92738 0.94395 0.95414 0.97959 1.03141 Alpha virt. eigenvalues -- 1.03552 1.06287 1.13798 1.25933 1.26175 Alpha virt. eigenvalues -- 1.27181 1.28504 1.29261 1.36045 1.36750 Alpha virt. eigenvalues -- 1.38268 1.50833 1.53362 1.60735 1.63834 Alpha virt. eigenvalues -- 1.64542 1.66115 1.66184 1.74302 1.75870 Alpha virt. eigenvalues -- 1.76215 1.76270 1.78986 1.81495 1.82646 Alpha virt. eigenvalues -- 1.82848 1.84062 1.86586 1.86848 1.89454 Alpha virt. eigenvalues -- 1.91485 1.92522 1.93511 1.94773 1.96042 Alpha virt. eigenvalues -- 1.99653 2.01185 2.09229 2.17622 2.17931 Alpha virt. eigenvalues -- 2.20428 2.21926 2.22084 2.33303 2.39768 Alpha virt. eigenvalues -- 2.41738 2.46358 2.47433 2.51145 2.53090 Alpha virt. eigenvalues -- 2.54492 2.54978 2.55707 2.66083 2.67419 Alpha virt. eigenvalues -- 2.68343 2.71563 2.71729 2.76132 2.79507 Alpha virt. eigenvalues -- 2.81292 2.83347 3.05483 3.07671 3.08877 Alpha virt. eigenvalues -- 3.09306 3.16276 3.20379 3.21685 3.24754 Alpha virt. eigenvalues -- 3.25315 3.25638 3.31311 3.31324 3.97172 Alpha virt. eigenvalues -- 4.08710 4.20826 4.38583 4.39112 4.42329 Alpha virt. eigenvalues -- 4.62054 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.67124 -14.52203 -10.47441 -10.43184 -10.42655 1 1 C 1S -0.00002 0.00000 -0.00012 -0.00066 0.97296 2 2S -0.00008 0.00001 -0.00025 -0.00028 0.04971 3 2PX 0.00001 0.00000 0.00005 -0.00010 0.00007 4 2PY 0.00015 0.00001 -0.00014 -0.00008 0.00063 5 2PZ -0.00021 0.00000 0.00002 0.00003 -0.00088 6 3S 0.00022 -0.00011 0.00010 0.00018 -0.02126 7 3PX 0.00002 -0.00002 -0.00084 0.00109 -0.00004 8 3PY 0.00014 -0.00007 0.00053 0.00025 -0.00192 9 3PZ -0.00012 0.00005 0.00073 0.00054 0.00322 10 4S 0.00005 -0.00027 0.00274 0.00439 -0.02014 11 4PX -0.00008 0.00019 -0.00008 0.00098 0.00000 12 4PY -0.00002 -0.00004 0.00087 0.00098 -0.00356 13 4PZ -0.00004 0.00002 -0.00022 -0.00055 0.00556 14 5XX -0.00001 0.00001 -0.00005 -0.00001 -0.00838 15 5YY 0.00009 0.00000 -0.00001 -0.00003 -0.00847 16 5ZZ 0.00018 -0.00001 -0.00009 -0.00008 -0.00861 17 5XY 0.00001 0.00000 -0.00008 0.00006 -0.00001 18 5XZ -0.00001 0.00000 0.00002 -0.00004 0.00001 19 5YZ -0.00016 0.00000 -0.00001 -0.00002 0.00017 20 2 H 1S -0.00003 0.00000 0.00002 -0.00003 -0.00003 21 2S 0.00010 0.00002 0.00047 -0.00164 0.00260 22 3PX 0.00001 0.00000 -0.00001 -0.00004 0.00014 23 3PY -0.00004 0.00000 0.00002 -0.00011 -0.00008 24 3PZ 0.00004 0.00000 -0.00003 0.00004 -0.00009 25 3 H 1S -0.00003 0.00000 -0.00011 -0.00005 -0.00002 26 2S 0.00004 -0.00002 -0.00142 -0.00152 0.00201 27 3PX 0.00000 0.00000 0.00006 -0.00009 0.00002 28 3PY -0.00002 0.00000 -0.00004 -0.00005 0.00015 29 3PZ 0.00005 0.00000 0.00007 0.00008 0.00011 30 4 H 1S -0.00003 0.00000 0.00004 0.00002 -0.00002 31 2S 0.00009 0.00003 -0.00205 0.00064 0.00252 32 3PX -0.00001 -0.00001 0.00004 0.00001 -0.00014 33 3PY -0.00003 0.00000 -0.00014 0.00002 -0.00004 34 3PZ 0.00004 -0.00001 0.00007 -0.00002 -0.00008 35 5 C 1S -0.00002 -0.00001 0.00000 0.99316 0.00044 36 2S -0.00011 -0.00005 0.00004 0.05074 -0.00017 37 2PX -0.00023 0.00000 0.00008 -0.00093 0.00002 38 2PY -0.00014 -0.00001 0.00001 -0.00050 0.00006 39 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 40 3S 0.00053 0.00019 -0.00136 -0.02188 0.00008 41 3PX -0.00028 -0.00016 0.00051 0.00347 0.00050 42 3PY -0.00010 0.00010 0.00073 0.00167 -0.00029 43 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00119 44 4S 0.00151 0.00032 0.00382 -0.01989 0.00379 45 4PX -0.00044 -0.00012 -0.00129 0.00566 -0.00065 46 4PY -0.00016 0.00015 0.00035 0.00341 -0.00077 47 4PZ 0.00000 0.00000 0.00000 -0.00002 0.00084 48 5XX 0.00021 0.00001 0.00003 -0.00882 -0.00007 49 5YY 0.00005 -0.00002 0.00004 -0.00862 -0.00003 50 5ZZ -0.00001 -0.00001 0.00000 -0.00855 -0.00003 51 5XY 0.00015 0.00000 -0.00009 -0.00017 0.00002 52 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00005 53 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 54 6 H 1S -0.00003 0.00000 -0.00001 -0.00005 -0.00004 55 2S 0.00006 0.00010 0.00060 0.00238 -0.00123 56 3PX 0.00005 0.00000 -0.00004 0.00007 0.00007 57 3PY 0.00002 0.00000 -0.00004 -0.00017 0.00003 58 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 59 7 H 1S -0.00003 -0.00002 0.00005 -0.00001 0.00001 60 2S 0.00002 -0.00012 -0.00070 0.00264 0.00095 61 3PX 0.00004 0.00001 0.00006 -0.00007 -0.00003 62 3PY 0.00003 0.00000 0.00000 0.00008 -0.00004 63 3PZ -0.00001 0.00000 -0.00002 -0.00015 0.00000 64 8 H 1S -0.00003 -0.00002 0.00004 -0.00001 -0.00004 65 2S 0.00002 -0.00012 -0.00070 0.00264 -0.00170 66 3PX 0.00004 0.00001 0.00006 -0.00007 0.00006 67 3PY 0.00003 0.00000 0.00000 0.00008 0.00011 68 3PZ 0.00001 0.00000 0.00002 0.00015 -0.00004 69 9 C 1S -0.00002 0.00000 -0.00012 -0.00066 -0.19931 70 2S -0.00008 0.00001 -0.00025 -0.00028 -0.01029 71 2PX 0.00001 0.00000 0.00005 -0.00010 -0.00003 72 2PY 0.00015 0.00001 -0.00015 -0.00008 -0.00010 73 2PZ 0.00021 0.00000 -0.00002 -0.00003 -0.00029 74 3S 0.00022 -0.00011 0.00010 0.00018 0.00368 75 3PX 0.00002 -0.00002 -0.00083 0.00109 0.00011 76 3PY 0.00014 -0.00007 0.00052 0.00023 -0.00085 77 3PZ 0.00012 -0.00005 -0.00074 -0.00054 0.00072 78 4S 0.00005 -0.00027 0.00274 0.00438 0.00738 79 4PX -0.00008 0.00019 -0.00008 0.00098 0.00014 80 4PY -0.00002 -0.00004 0.00088 0.00098 0.00061 81 4PZ 0.00004 -0.00001 0.00021 0.00054 0.00214 82 5XX -0.00001 0.00001 -0.00005 -0.00001 0.00167 83 5YY 0.00009 0.00000 -0.00001 -0.00003 0.00168 84 5ZZ 0.00018 -0.00001 -0.00009 -0.00009 0.00181 85 5XY 0.00001 0.00000 -0.00008 0.00006 0.00000 86 5XZ 0.00001 0.00000 -0.00002 0.00004 0.00000 87 5YZ 0.00016 0.00000 0.00001 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182 4PZ 0.00000 0.04113 183 5XX 0.00000 0.00000 0.00136 184 5YY 0.00000 0.00000 -0.00003 0.00117 185 5ZZ 0.00000 0.00000 -0.00017 -0.00008 0.00158 186 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 187 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 188 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 186 187 188 186 5XY 0.00140 187 5XZ 0.00000 0.00092 188 5YZ 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 C 1S 1.99242 2 2S 0.69227 3 2PX 0.77416 4 2PY 0.69950 5 2PZ 0.61999 6 3S 0.64045 7 3PX 0.35233 8 3PY 0.25854 9 3PZ 0.16772 10 4S 0.03596 11 4PX 0.00736 12 4PY 0.01126 13 4PZ -0.00627 14 5XX -0.00843 15 5YY -0.01219 16 5ZZ -0.00603 17 5XY 0.00953 18 5XZ 0.00180 19 5YZ 0.01355 20 2 H 1S 0.52670 21 2S 0.24790 22 3PX 0.00552 23 3PY 0.00463 24 3PZ 0.00164 25 3 H 1S 0.52783 26 2S 0.24880 27 3PX 0.00229 28 3PY 0.00343 29 3PZ 0.00602 30 4 H 1S 0.52402 31 2S 0.23379 32 3PX 0.00667 33 3PY 0.00374 34 3PZ 0.00164 35 5 C 1S 1.99243 36 2S 0.69304 37 2PX 0.60891 38 2PY 0.71536 39 2PZ 0.76875 40 3S 0.63488 41 3PX 0.15142 42 3PY 0.28102 43 3PZ 0.34097 44 4S 0.00194 45 4PX -0.02547 46 4PY 0.00478 47 4PZ 0.01132 48 5XX -0.00511 49 5YY -0.01230 50 5ZZ -0.00874 51 5XY 0.01284 52 5XZ 0.00203 53 5YZ 0.00986 54 6 H 1S 0.52624 55 2S 0.24371 56 3PX 0.00546 57 3PY 0.00406 58 3PZ 0.00228 59 7 H 1S 0.52718 60 2S 0.25010 61 3PX 0.00168 62 3PY 0.00409 63 3PZ 0.00603 64 8 H 1S 0.52718 65 2S 0.25009 66 3PX 0.00168 67 3PY 0.00415 68 3PZ 0.00597 69 9 C 1S 1.99242 70 2S 0.69226 71 2PX 0.77417 72 2PY 0.69692 73 2PZ 0.62258 74 3S 0.64046 75 3PX 0.35232 76 3PY 0.25566 77 3PZ 0.17068 78 4S 0.03600 79 4PX 0.00736 80 4PY 0.01108 81 4PZ -0.00607 82 5XX -0.00844 83 5YY -0.01215 84 5ZZ -0.00610 85 5XY 0.00954 86 5XZ 0.00179 87 5YZ 0.01359 88 10 H 1S 0.52403 89 2S 0.23382 90 3PX 0.00668 91 3PY 0.00372 92 3PZ 0.00164 93 11 H 1S 0.52781 94 2S 0.24878 95 3PX 0.00230 96 3PY 0.00336 97 3PZ 0.00609 98 12 H 1S 0.52667 99 2S 0.24790 100 3PX 0.00551 101 3PY 0.00464 102 3PZ 0.00165 103 13 C 1S 1.99269 104 2S 0.69199 105 2PX 0.62492 106 2PY 0.67559 107 2PZ 0.78922 108 3S 0.59585 109 3PX 0.14022 110 3PY 0.20654 111 3PZ 0.37260 112 4S -0.24756 113 4PX 0.00977 114 4PY 0.02990 115 4PZ -0.00380 116 5XX -0.00176 117 5YY -0.01029 118 5ZZ -0.00855 119 5XY 0.01521 120 5XZ 0.00436 121 5YZ 0.01101 122 14 H 1S 0.52041 123 2S 0.22667 124 3PX 0.00161 125 3PY 0.00413 126 3PZ 0.00612 127 15 H 1S 0.52041 128 2S 0.22666 129 3PX 0.00161 130 3PY 0.00407 131 3PZ 0.00618 132 16 C 1S 1.99247 133 2S 0.72486 134 2PX 0.77166 135 2PY 0.65679 136 2PZ 0.60726 137 3S 0.35833 138 3PX -0.08681 139 3PY 0.20294 140 3PZ 0.31611 141 4S 0.19505 142 4PX 0.03708 143 4PY 0.05894 144 4PZ 0.02897 145 5XX 0.01076 146 5YY -0.01779 147 5ZZ -0.02801 148 5XY 0.01036 149 5XZ 0.01079 150 5YZ 0.00362 151 17 N 1S 1.99293 152 2S 0.85230 153 2PX 0.88212 154 2PY 0.69060 155 2PZ 0.65988 156 3S 1.34143 157 3PX 0.28096 158 3PY 0.33695 159 3PZ 0.36720 160 4S 0.00741 161 4PX 0.00778 162 4PY -0.00068 163 4PZ 0.00653 164 5XX -0.01006 165 5YY -0.01745 166 5ZZ -0.02237 167 5XY 0.01184 168 5XZ 0.01168 169 5YZ 0.00279 170 18 N 1S 1.99183 171 2S 0.77845 172 2PX 0.81166 173 2PY 0.81901 174 2PZ 0.83200 175 3S 0.91358 176 3PX 0.42090 177 3PY 0.42247 178 3PZ 0.42828 179 4S -0.05753 180 4PX 0.06602 181 4PY 0.10506 182 4PZ 0.07280 183 5XX -0.00404 184 5YY -0.00561 185 5ZZ -0.00351 186 5XY 0.01276 187 5XZ 0.00788 188 5YZ 0.01187 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.389084 0.404210 0.394395 0.397595 -0.165159 -0.021225 2 H 0.404210 0.466442 -0.020405 -0.019136 -0.012335 0.001183 3 H 0.394395 -0.020405 0.469607 -0.020537 -0.023659 -0.000272 4 H 0.397595 -0.019136 -0.020537 0.445963 0.019237 0.000098 5 C -0.165159 -0.012335 -0.023659 0.019237 5.329920 0.419368 6 H -0.021225 0.001183 -0.000272 0.000098 0.419368 0.460263 7 H 0.022027 0.000108 0.000060 -0.000145 0.391144 -0.020920 8 H -0.020772 -0.000286 0.000929 0.000117 0.391035 -0.020920 9 C -0.164078 -0.024220 0.023722 -0.019247 -0.165251 -0.021147 10 H -0.019299 -0.000344 0.000092 0.001006 0.019239 0.000098 11 H 0.023686 0.000113 -0.000161 0.000092 -0.023576 -0.000276 12 H -0.024164 0.001306 0.000114 -0.000353 -0.012388 0.001180 13 C -0.224140 0.028249 -0.050045 0.012434 -0.017325 0.025742 14 H -0.021256 0.000078 0.001301 -0.000135 -0.011548 0.000069 15 H 0.019742 -0.000127 0.000021 0.000035 -0.011536 0.000070 16 C 0.071642 -0.006598 0.025741 -0.027138 -0.073735 -0.012040 17 N -0.016905 0.000255 -0.001851 0.006082 0.010156 0.000025 18 N 0.198555 -0.032095 -0.010684 -0.026126 0.114357 -0.029547 7 8 9 10 11 12 1 C 0.022027 -0.020772 -0.164078 -0.019299 0.023686 -0.024164 2 H 0.000108 -0.000286 -0.024220 -0.000344 0.000113 0.001306 3 H 0.000060 0.000929 0.023722 0.000092 -0.000161 0.000114 4 H -0.000145 0.000117 -0.019247 0.001006 0.000092 -0.000353 5 C 0.391144 0.391035 -0.165251 0.019239 -0.023576 -0.012388 6 H -0.020920 -0.020920 -0.021147 0.000098 -0.000276 0.001180 7 H 0.471324 -0.021340 -0.020805 0.000117 0.000930 -0.000279 8 H -0.021340 0.471344 0.022029 -0.000145 0.000061 0.000106 9 C -0.020805 0.022029 5.389243 0.397660 0.394423 0.404138 10 H 0.000117 -0.000145 0.397660 0.445991 -0.020521 -0.019143 11 H 0.000930 0.000061 0.394423 -0.020521 0.469523 -0.020430 12 H -0.000279 0.000106 0.404138 -0.019143 -0.020430 0.466433 13 C -0.024966 -0.024962 -0.223765 0.012495 -0.049919 0.028194 14 H -0.000422 0.001925 0.019745 0.000037 0.000019 -0.000127 15 H 0.001930 -0.000423 -0.021173 -0.000136 0.001293 0.000077 16 C 0.009897 0.009878 0.071248 -0.027186 0.025660 -0.006556 17 N -0.000069 -0.000069 -0.016958 0.006101 -0.001838 0.000253 18 N -0.019507 -0.019421 0.198531 -0.026163 -0.010749 -0.031994 13 14 15 16 17 18 1 C -0.224140 -0.021256 0.019742 0.071642 -0.016905 0.198555 2 H 0.028249 0.000078 -0.000127 -0.006598 0.000255 -0.032095 3 H -0.050045 0.001301 0.000021 0.025741 -0.001851 -0.010684 4 H 0.012434 -0.000135 0.000035 -0.027138 0.006082 -0.026126 5 C -0.017325 -0.011548 -0.011536 -0.073735 0.010156 0.114357 6 H 0.025742 0.000069 0.000070 -0.012040 0.000025 -0.029547 7 H -0.024966 -0.000422 0.001930 0.009897 -0.000069 -0.019507 8 H -0.024962 0.001925 -0.000423 0.009878 -0.000069 -0.019421 9 C -0.223765 0.019745 -0.021173 0.071248 -0.016958 0.198531 10 H 0.012495 0.000037 -0.000136 -0.027186 0.006101 -0.026163 11 H -0.049919 0.000019 0.001293 0.025660 -0.001838 -0.010749 12 H 0.028194 -0.000127 0.000077 -0.006556 0.000253 -0.031994 13 C 5.572205 0.376699 0.376656 -0.020453 -0.010361 0.101182 14 H 0.376699 0.450164 -0.020338 -0.019748 -0.001691 -0.015835 15 H 0.376656 -0.020338 0.450097 -0.019690 -0.001683 -0.015881 16 C -0.020453 -0.019748 -0.019690 5.515287 0.361080 -0.023912 17 N -0.010361 -0.001691 -0.001683 0.361080 7.053864 0.015447 18 N 0.101182 -0.015835 -0.015881 -0.023912 0.015447 7.257723 Mulliken atomic charges: 1 1 C -0.243939 2 H 0.213603 3 H 0.211630 4 H 0.230155 5 C -0.177945 6 H 0.218248 7 H 0.210916 8 H 0.210914 9 C -0.244095 10 H 0.230102 11 H 0.211669 12 H 0.213631 13 C 0.112080 14 H 0.241060 15 H 0.241068 16 C 0.146623 17 N -0.401839 18 N -0.623881 Sum of Mulliken atomic charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.411449 5 C 0.462133 9 C 0.411307 13 C 0.594208 16 C 0.146623 17 N -0.401839 18 N -0.623881 Sum of Mulliken charges with hydrogens summed into heavy atoms = 1.00000 Electronic spatial extent (au): = 805.7722 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8761 Y= 1.0312 Z= -0.0059 Tot= 5.9659 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.9143 YY= -34.0386 ZZ= -34.9731 XY= -1.9030 XZ= 0.0088 YZ= -0.0039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9390 YY= 2.9367 ZZ= 2.0022 XY= -1.9030 XZ= 0.0088 YZ= -0.0039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.3180 YYY= 1.4375 ZZZ= 0.0162 XYY= 6.1919 XXY= 5.4592 XXZ= -0.0333 XZZ= 6.5384 YZZ= -1.1447 YYZ= -0.0249 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -696.3448 YYYY= -193.3706 ZZZZ= -181.1916 XXXY= -9.8072 XXXZ= 0.0566 YYYX= -3.3656 YYYZ= 0.1108 ZZZX= -0.0117 ZZZY= -0.0687 XXYY= -130.6325 XXZZ= -139.1974 YYZZ= -56.7938 XXYZ= -0.0611 YYXZ= 0.0096 ZZXY= -0.4864 N-N= 3.156430605931D+02 E-N=-1.329389817159D+03 KE= 3.034005709638D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.671243 21.961002 2 O -14.522030 21.962759 3 O -10.474411 15.889296 4 O -10.431842 15.885987 5 O -10.426550 15.885946 6 O -10.426538 15.885773 7 O -10.408621 15.876530 8 O -1.217138 1.769184 9 O -1.084868 2.260081 10 O -0.975772 1.570824 11 O -0.942349 1.425603 12 O -0.939804 1.421917 13 O -0.838337 1.538319 14 O -0.747197 1.386919 15 O -0.726170 1.202947 16 O -0.720594 1.174439 17 O -0.671873 1.322142 18 O -0.654862 1.059067 19 O -0.619612 1.177616 20 O -0.611174 1.204392 21 O -0.603152 1.267764 22 O -0.595727 1.184672 23 O -0.594123 1.244637 24 O -0.593534 1.175108 25 O -0.531997 2.033500 26 O -0.514563 1.476823 27 O -0.506020 1.457040 28 V -0.190774 1.530333 29 V -0.159575 0.746687 30 V -0.150264 1.354008 31 V -0.126037 0.841853 32 V -0.120555 0.697195 33 V -0.120068 0.673981 34 V -0.115653 0.619221 35 V -0.109831 0.761223 36 V -0.101675 0.816877 37 V -0.093056 0.822161 38 V -0.077033 0.366884 39 V -0.074737 0.387812 40 V -0.062806 0.639163 41 V -0.041500 0.716176 42 V -0.041462 0.688393 43 V -0.036931 0.486071 44 V -0.030984 0.493877 45 V -0.030485 0.573610 46 V -0.023149 0.694693 47 V -0.010837 0.996497 48 V -0.005393 0.592626 49 V -0.001021 1.165948 50 V -0.000192 0.864374 51 V 0.003798 1.448419 52 V 0.007953 1.287544 53 V 0.010781 0.961461 54 V 0.012867 1.054556 55 V 0.028115 0.941877 56 V 0.066524 0.747109 57 V 0.066793 0.852293 58 V 0.083927 0.914340 59 V 0.090859 0.916385 60 V 0.092961 0.921013 61 V 0.107717 0.870444 62 V 0.110527 0.748666 63 V 0.117060 0.817933 64 V 0.119505 0.888594 65 V 0.129935 0.728342 66 V 0.139683 1.096665 67 V 0.149139 0.620559 68 V 0.151485 0.627508 69 V 0.193206 1.091469 70 V 0.196670 1.131428 71 V 0.200959 1.069578 72 V 0.217260 0.983023 73 V 0.336412 1.513944 74 V 0.375643 1.766811 75 V 0.404688 1.945657 76 V 0.452819 2.197446 77 V 0.465889 2.095596 78 V 0.468258 2.224118 79 V 0.476300 1.990013 80 V 0.507356 2.017722 81 V 0.516515 1.992984 82 V 0.542397 2.125223 83 V 0.597850 2.176438 84 V 0.598605 2.164347 85 V 0.618702 2.199530 86 V 0.630294 2.520930 87 V 0.663241 1.987857 88 V 0.675499 2.290473 89 V 0.717682 2.530880 90 V 0.727110 2.400655 91 V 0.736567 2.573786 92 V 0.753731 2.358599 93 V 0.757548 2.303309 94 V 0.781083 2.206308 95 V 0.802070 2.304147 96 V 0.803958 2.141734 97 V 0.811247 2.156531 98 V 0.812024 2.429194 99 V 0.843866 2.241605 100 V 0.873977 2.482704 101 V 0.899777 2.516600 102 V 0.914902 2.614163 103 V 0.927376 2.767540 104 V 0.943954 2.661698 105 V 0.954145 2.488721 106 V 0.979585 2.472901 107 V 1.031408 2.409641 108 V 1.035517 2.355721 109 V 1.062874 2.679605 110 V 1.137984 2.584840 111 V 1.259335 2.628464 112 V 1.261754 2.541457 113 V 1.271807 2.498794 114 V 1.285035 2.563056 115 V 1.292606 2.565807 116 V 1.360451 2.659817 117 V 1.367500 2.652849 118 V 1.382684 2.657113 119 V 1.508326 2.881216 120 V 1.533619 2.954713 121 V 1.607348 3.268665 122 V 1.638336 3.392802 123 V 1.645421 2.978589 124 V 1.661149 3.477516 125 V 1.661843 3.424677 126 V 1.743024 3.279246 127 V 1.758705 3.109357 128 V 1.762149 3.117748 129 V 1.762697 3.228451 130 V 1.789860 3.205520 131 V 1.814949 2.881999 132 V 1.826462 2.871001 133 V 1.828480 3.247373 134 V 1.840623 3.031263 135 V 1.865862 3.226642 136 V 1.868482 3.223789 137 V 1.894540 3.395546 138 V 1.914853 3.269752 139 V 1.925220 3.229165 140 V 1.935110 3.333411 141 V 1.947731 3.216926 142 V 1.960420 3.339994 143 V 1.996527 3.596541 144 V 2.011853 3.600420 145 V 2.092289 3.319977 146 V 2.176216 3.549333 147 V 2.179309 3.605233 148 V 2.204280 3.388912 149 V 2.219265 3.392413 150 V 2.220841 3.602306 151 V 2.333034 3.557367 152 V 2.397676 3.715914 153 V 2.417375 3.750256 154 V 2.463580 3.689449 155 V 2.474326 3.651042 156 V 2.511450 3.693224 157 V 2.530900 3.800770 158 V 2.544924 3.896926 159 V 2.549783 3.851906 160 V 2.557066 3.834299 161 V 2.660834 3.800275 162 V 2.674189 3.909962 163 V 2.683428 3.880647 164 V 2.715631 4.087451 165 V 2.717295 4.095951 166 V 2.761320 4.237954 167 V 2.795069 4.271090 168 V 2.812920 4.323060 169 V 2.833475 4.657663 170 V 3.054834 5.553726 171 V 3.076710 4.994175 172 V 3.088770 4.938703 173 V 3.093062 4.947928 174 V 3.162757 5.489932 175 V 3.203788 5.047406 176 V 3.216846 5.054442 177 V 3.247537 5.142835 178 V 3.253155 5.165257 179 V 3.256379 5.075034 180 V 3.313110 5.144626 181 V 3.313239 5.165466 182 V 3.971724 10.688785 183 V 4.087104 10.684741 184 V 4.208264 10.552030 185 V 4.385830 10.310077 186 V 4.391121 10.317635 187 V 4.423290 10.368377 188 V 4.620544 10.814974 Total kinetic energy from orbitals= 3.034005709638D+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(CHCN)]+_MO Storage needed: 107210 in NPA, 142283 in NBO (1703934200 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 C 1 S Cor( 1S) 1.99952 -10.30331 2 C 1 S Val( 2S) 1.12462 -0.49757 3 C 1 S Ryd( 4S) 0.00104 1.09279 4 C 1 S Ryd( 3S) 0.00007 0.62544 5 C 1 S Ryd( 5S) 0.00001 4.03579 6 C 1 px Val( 2p) 1.29945 -0.31815 7 C 1 px Ryd( 4p) 0.00227 0.53832 8 C 1 px Ryd( 3p) 0.00006 0.17862 9 C 1 py Val( 2p) 1.12316 -0.30320 10 C 1 py Ryd( 4p) 0.00271 0.49436 11 C 1 py Ryd( 3p) 0.00014 0.15817 12 C 1 pz Val( 2p) 0.93072 -0.28689 13 C 1 pz Ryd( 4p) 0.00301 0.44166 14 C 1 pz Ryd( 3p) 0.00014 0.16275 15 C 1 dxy Ryd( 3d) 0.00089 2.32582 16 C 1 dxz Ryd( 3d) 0.00016 1.84992 17 C 1 dyz Ryd( 3d) 0.00135 2.23054 18 C 1 dx2y2 Ryd( 3d) 0.00045 1.98571 19 C 1 dz2 Ryd( 3d) 0.00087 2.15838 20 H 2 S Val( 1S) 0.72076 -0.10419 21 H 2 S Ryd( 2S) 0.00035 0.57795 22 H 2 px Ryd( 2p) 0.00025 2.57224 23 H 2 py Ryd( 2p) 0.00023 2.44407 24 H 2 pz Ryd( 2p) 0.00005 2.13292 25 H 3 S Val( 1S) 0.72486 -0.10723 26 H 3 S Ryd( 2S) 0.00036 0.58371 27 H 3 px Ryd( 2p) 0.00006 2.16621 28 H 3 py Ryd( 2p) 0.00012 2.37013 29 H 3 pz Ryd( 2p) 0.00035 2.61445 30 H 4 S Val( 1S) 0.71257 -0.09474 31 H 4 S Ryd( 2S) 0.00047 0.59051 32 H 4 px Ryd( 2p) 0.00031 2.67908 33 H 4 py Ryd( 2p) 0.00017 2.35911 34 H 4 pz Ryd( 2p) 0.00005 2.14592 35 C 5 S Cor( 1S) 1.99952 -10.30873 36 C 5 S Val( 2S) 1.12279 -0.50219 37 C 5 S Ryd( 4S) 0.00112 1.11835 38 C 5 S Ryd( 3S) 0.00008 0.55086 39 C 5 S Ryd( 5S) 0.00001 4.10975 40 C 5 px Val( 2p) 0.90009 -0.28940 41 C 5 px Ryd( 4p) 0.00319 0.43632 42 C 5 px Ryd( 3p) 0.00018 0.10336 43 C 5 py Val( 2p) 1.15989 -0.31139 44 C 5 py Ryd( 4p) 0.00269 0.49074 45 C 5 py Ryd( 3p) 0.00008 0.20170 46 C 5 pz Val( 2p) 1.29185 -0.32188 47 C 5 pz Ryd( 4p) 0.00227 0.53127 48 C 5 pz Ryd( 3p) 0.00007 0.15835 49 C 5 dxy Ryd( 3d) 0.00123 2.23247 50 C 5 dxz Ryd( 3d) 0.00016 1.85228 51 C 5 dyz Ryd( 3d) 0.00095 2.32259 52 C 5 dx2y2 Ryd( 3d) 0.00046 1.95415 53 C 5 dz2 Ryd( 3d) 0.00092 2.18088 54 H 6 S Val( 1S) 0.71784 -0.10536 55 H 6 S Ryd( 2S) 0.00033 0.57513 56 H 6 px Ryd( 2p) 0.00030 2.54939 57 H 6 py Ryd( 2p) 0.00016 2.43121 58 H 6 pz Ryd( 2p) 0.00006 2.16160 59 H 7 S Val( 1S) 0.72377 -0.11058 60 H 7 S Ryd( 2S) 0.00038 0.57173 61 H 7 px Ryd( 2p) 0.00006 2.13136 62 H 7 py Ryd( 2p) 0.00019 2.37929 63 H 7 pz Ryd( 2p) 0.00028 2.62311 64 H 8 S Val( 1S) 0.72379 -0.11060 65 H 8 S Ryd( 2S) 0.00038 0.57188 66 H 8 px Ryd( 2p) 0.00006 2.13136 67 H 8 py Ryd( 2p) 0.00019 2.38638 68 H 8 pz Ryd( 2p) 0.00028 2.61593 69 C 9 S Cor( 1S) 1.99952 -10.30331 70 C 9 S Val( 2S) 1.12460 -0.49755 71 C 9 S Ryd( 4S) 0.00104 1.09276 72 C 9 S Ryd( 3S) 0.00007 0.62516 73 C 9 S Ryd( 5S) 0.00001 4.03616 74 C 9 px Val( 2p) 1.29945 -0.31813 75 C 9 px Ryd( 4p) 0.00227 0.53816 76 C 9 px Ryd( 3p) 0.00006 0.17866 77 C 9 py Val( 2p) 1.11696 -0.30268 78 C 9 py Ryd( 4p) 0.00272 0.49276 79 C 9 py Ryd( 3p) 0.00014 0.15703 80 C 9 pz Val( 2p) 0.93699 -0.28737 81 C 9 pz Ryd( 4p) 0.00300 0.44323 82 C 9 pz Ryd( 3p) 0.00014 0.16404 83 C 9 dxy Ryd( 3d) 0.00089 2.32474 84 C 9 dxz Ryd( 3d) 0.00016 1.85074 85 C 9 dyz Ryd( 3d) 0.00136 2.22921 86 C 9 dx2y2 Ryd( 3d) 0.00045 1.98469 87 C 9 dz2 Ryd( 3d) 0.00086 2.16093 88 H 10 S Val( 1S) 0.71260 -0.09472 89 H 10 S Ryd( 2S) 0.00047 0.59056 90 H 10 px Ryd( 2p) 0.00031 2.68034 91 H 10 py Ryd( 2p) 0.00017 2.35764 92 H 10 pz Ryd( 2p) 0.00005 2.14625 93 H 11 S Val( 1S) 0.72480 -0.10714 94 H 11 S Ryd( 2S) 0.00036 0.58355 95 H 11 px Ryd( 2p) 0.00006 2.16634 96 H 11 py Ryd( 2p) 0.00012 2.36128 97 H 11 pz Ryd( 2p) 0.00035 2.62322 98 H 12 S Val( 1S) 0.72074 -0.10423 99 H 12 S Ryd( 2S) 0.00035 0.57801 100 H 12 px Ryd( 2p) 0.00025 2.57073 101 H 12 py Ryd( 2p) 0.00023 2.44520 102 H 12 pz Ryd( 2p) 0.00005 2.13329 103 C 13 S Cor( 1S) 1.99916 -10.34451 104 C 13 S Val( 2S) 1.05945 -0.48392 105 C 13 S Ryd( 4S) 0.00184 0.98654 106 C 13 S Ryd( 3S) 0.00066 0.93602 107 C 13 S Ryd( 5S) 0.00005 3.68794 108 C 13 px Val( 2p) 0.91289 -0.31233 109 C 13 px Ryd( 4p) 0.00285 0.49376 110 C 13 px Ryd( 3p) 0.00050 0.23075 111 C 13 py Val( 2p) 1.04539 -0.32751 112 C 13 py Ryd( 4p) 0.00162 0.48102 113 C 13 py Ryd( 3p) 0.00027 0.17145 114 C 13 pz Val( 2p) 1.32191 -0.35234 115 C 13 pz Ryd( 4p) 0.00382 0.67836 116 C 13 pz Ryd( 3p) 0.00007 0.11395 117 C 13 dxy Ryd( 3d) 0.00139 2.13608 118 C 13 dxz Ryd( 3d) 0.00036 1.82718 119 C 13 dyz Ryd( 3d) 0.00100 2.29288 120 C 13 dx2y2 Ryd( 3d) 0.00062 1.96076 121 C 13 dz2 Ryd( 3d) 0.00093 2.12355 122 H 14 S Val( 1S) 0.68515 -0.11185 123 H 14 S Ryd( 2S) 0.00083 0.56738 124 H 14 px Ryd( 2p) 0.00007 2.17758 125 H 14 py Ryd( 2p) 0.00019 2.42938 126 H 14 pz Ryd( 2p) 0.00027 2.60944 127 H 15 S Val( 1S) 0.68512 -0.11176 128 H 15 S Ryd( 2S) 0.00083 0.56732 129 H 15 px Ryd( 2p) 0.00007 2.17776 130 H 15 py Ryd( 2p) 0.00019 2.42283 131 H 15 pz Ryd( 2p) 0.00028 2.61592 132 C 16 S Cor( 1S) 1.99939 -10.27812 133 C 16 S Val( 2S) 0.85103 -0.33366 134 C 16 S Ryd( 3S) 0.00780 0.81694 135 C 16 S Ryd( 4S) 0.00028 1.41124 136 C 16 S Ryd( 5S) 0.00024 2.43542 137 C 16 px Val( 2p) 0.99086 -0.15976 138 C 16 px Ryd( 4p) 0.01597 0.57258 139 C 16 px Ryd( 3p) 0.00007 0.40656 140 C 16 py Val( 2p) 0.97325 -0.25035 141 C 16 py Ryd( 4p) 0.00504 0.50829 142 C 16 py Ryd( 3p) 0.00004 0.25787 143 C 16 pz Val( 2p) 0.94571 -0.27998 144 C 16 pz Ryd( 4p) 0.00230 0.45332 145 C 16 pz Ryd( 3p) 0.00005 0.14243 146 C 16 dxy Ryd( 3d) 0.00045 2.53832 147 C 16 dxz Ryd( 3d) 0.00058 2.09669 148 C 16 dyz Ryd( 3d) 0.00027 1.73315 149 C 16 dx2y2 Ryd( 3d) 0.00055 2.38541 150 C 16 dz2 Ryd( 3d) 0.00016 1.97378 151 N 17 S Cor( 1S) 1.99966 -14.25519 152 N 17 S Val( 2S) 1.59779 -0.75626 153 N 17 S Ryd( 4S) 0.00373 1.43271 154 N 17 S Ryd( 3S) 0.00013 0.66805 155 N 17 S Ryd( 5S) 0.00000 3.84269 156 N 17 px Val( 2p) 1.39574 -0.33172 157 N 17 px Ryd( 3p) 0.00144 0.47123 158 N 17 px Ryd( 4p) 0.00004 0.87035 159 N 17 py Val( 2p) 1.10874 -0.31460 160 N 17 py Ryd( 3p) 0.00086 0.49102 161 N 17 py Ryd( 4p) 0.00002 0.57688 162 N 17 pz Val( 2p) 1.06433 -0.31074 163 N 17 pz Ryd( 4p) 0.00024 0.49873 164 N 17 pz Ryd( 3p) 0.00000 0.45958 165 N 17 dxy Ryd( 3d) 0.00438 1.97888 166 N 17 dxz Ryd( 3d) 0.00356 1.69003 167 N 17 dyz Ryd( 3d) 0.00081 1.60535 168 N 17 dx2y2 Ryd( 3d) 0.00419 1.85376 169 N 17 dz2 Ryd( 3d) 0.00148 1.76209 170 N 18 S Cor( 1S) 1.99954 -14.49957 171 N 18 S Val( 2S) 1.27155 -0.84891 172 N 18 S Ryd( 3S) 0.00331 1.35576 173 N 18 S Ryd( 4S) 0.00005 1.86209 174 N 18 S Ryd( 5S) 0.00002 2.41510 175 N 18 px Val( 2p) 1.33507 -0.51799 176 N 18 px Ryd( 3p) 0.00197 0.32285 177 N 18 px Ryd( 4p) 0.00034 0.72453 178 N 18 py Val( 2p) 1.34689 -0.51857 179 N 18 py Ryd( 3p) 0.00214 0.27275 180 N 18 py Ryd( 4p) 0.00042 0.75818 181 N 18 pz Val( 2p) 1.36357 -0.51922 182 N 18 pz Ryd( 3p) 0.00239 0.24309 183 N 18 pz Ryd( 4p) 0.00033 0.79844 184 N 18 dxy Ryd( 3d) 0.00113 2.11175 185 N 18 dxz Ryd( 3d) 0.00068 1.70397 186 N 18 dyz Ryd( 3d) 0.00104 2.12184 187 N 18 dx2y2 Ryd( 3d) 0.00071 1.81133 188 N 18 dz2 Ryd( 3d) 0.00105 2.02761 WARNING: Population inversion found on atom C 1 Population inversion found on atom C 5 Population inversion found on atom C 9 Population inversion found on atom C 13 Population inversion found on atom C 16 Population inversion found on atom N 17 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- C 1 -0.49064 1.99952 4.47795 0.01317 6.49064 H 2 0.27837 0.00000 0.72076 0.00087 0.72163 H 3 0.27425 0.00000 0.72486 0.00089 0.72575 H 4 0.28643 0.00000 0.71257 0.00101 0.71357 C 5 -0.48755 1.99952 4.47462 0.01341 6.48755 H 6 0.28131 0.00000 0.71784 0.00085 0.71869 H 7 0.27532 0.00000 0.72377 0.00091 0.72468 H 8 0.27530 0.00000 0.72379 0.00091 0.72470 C 9 -0.49068 1.99952 4.47800 0.01317 6.49068 H 10 0.28639 0.00000 0.71260 0.00101 0.71361 H 11 0.27431 0.00000 0.72480 0.00089 0.72569 H 12 0.27839 0.00000 0.72074 0.00087 0.72161 C 13 -0.35480 1.99916 4.33965 0.01599 6.35480 H 14 0.31349 0.00000 0.68515 0.00136 0.68651 H 15 0.31352 0.00000 0.68512 0.00136 0.68648 C 16 0.20596 1.99939 3.76085 0.03380 5.79404 N 17 -0.18715 1.99966 5.16660 0.02089 7.18715 N 18 -0.33221 1.99954 5.31708 0.01559 7.33221 ======================================================================= * Total * 1.00000 13.99630 39.86675 0.13695 54.00000 Natural Population -------------------------------------------------------- Core 13.99630 ( 99.9736% of 14) Valence 39.86675 ( 99.6669% of 40) Natural Minimal Basis 53.86305 ( 99.7464% of 54) Natural Rydberg Basis 0.13695 ( 0.2536% of 54) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 2 1S( 0.72) H 3 1S( 0.72) H 4 1S( 0.71) C 5 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 6 1S( 0.72) H 7 1S( 0.72) H 8 1S( 0.72) C 9 [core]2S( 1.12)2p( 3.35)4p( 0.01) H 10 1S( 0.71) H 11 1S( 0.72) H 12 1S( 0.72) C 13 [core]2S( 1.06)2p( 3.28)4p( 0.01) H 14 1S( 0.69) H 15 1S( 0.69) C 16 [core]2S( 0.85)2p( 2.91)3S( 0.01)4p( 0.02) N 17 [core]2S( 1.60)2p( 3.57)3d( 0.01) N 18 [core]2S( 1.27)2p( 4.05)3p( 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 53.68609 0.31391 7 19 0 1 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99629 ( 99.974% of 14) Valence Lewis 39.68980 ( 99.225% of 40) ================== ============================ Total Lewis 53.68609 ( 99.419% of 54) ----------------------------------------------------- Valence non-Lewis 0.23623 ( 0.437% of 54) Rydberg non-Lewis 0.07768 ( 0.144% of 54) ================== ============================ Total non-Lewis 0.31391 ( 0.581% of 54) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.98924) BD ( 1) C 1 - H 2 ( 63.87%) 0.7992* C 1 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) 0.0000 0.5179 -0.0004 0.0010 -0.0001 0.6683 -0.0126 0.0007 -0.5321 -0.0059 -0.0037 -0.0286 0.0207 0.0054 -0.0183 -0.0036 0.0029 0.0062 -0.0111 ( 36.13%) 0.6011* H 2 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0170 0.0165 -0.0032 2. (1.99037) BD ( 1) C 1 - H 3 ( 63.70%) 0.7981* C 1 s( 26.71%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0000 0.5168 0.0011 0.0014 0.0001 0.0452 -0.0015 0.0012 0.5242 -0.0238 -0.0050 0.6744 0.0112 0.0035 0.0015 0.0018 0.0200 -0.0090 0.0065 ( 36.30%) 0.6025* H 3 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 -0.0010 -0.0102 -0.0216 3. (1.98962) BD ( 1) C 1 - H 4 ( 64.33%) 0.8021* C 1 s( 27.21%)p 2.67( 72.74%)d 0.00( 0.05%) 0.0000 0.5216 0.0015 0.0007 0.0000 -0.7409 0.0131 0.0010 -0.4210 -0.0077 -0.0040 -0.0234 0.0214 0.0049 0.0154 0.0036 0.0023 0.0114 -0.0112 ( 35.67%) 0.5973* H 4 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0007 0.0198 0.0138 -0.0032 4. (1.98611) BD ( 1) C 1 - N 18 ( 32.71%) 0.5719* C 1 s( 19.23%)p 4.19( 80.60%)d 0.01( 0.17%) 0.0001 0.4383 -0.0095 -0.0070 -0.0001 0.0389 0.0034 -0.0003 0.5126 0.0218 -0.0043 -0.7349 -0.0335 0.0048 0.0016 -0.0026 -0.0337 -0.0116 0.0210 ( 67.29%) 0.8203* N 18 s( 25.37%)p 2.94( 74.59%)d 0.00( 0.03%) 0.0000 0.5037 -0.0015 -0.0011 0.0005 -0.0477 0.0028 0.0018 -0.4896 -0.0018 -0.0018 0.7099 0.0024 -0.0011 0.0009 -0.0018 -0.0142 -0.0045 0.0095 5. (1.98937) BD ( 1) C 5 - H 6 ( 64.02%) 0.8001* C 5 s( 26.84%)p 2.72( 73.11%)d 0.00( 0.05%) 0.0000 0.5180 -0.0003 0.0023 0.0001 0.6300 0.0102 0.0057 -0.5775 0.0228 0.0031 0.0032 -0.0001 0.0000 -0.0197 0.0001 -0.0001 -0.0019 -0.0109 ( 35.98%) 0.5998* H 6 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0202 0.0126 -0.0001 6. (1.99048) BD ( 1) C 5 - H 7 ( 63.76%) 0.7985* C 5 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 0.5177 0.0009 0.0008 -0.0001 0.0144 0.0237 0.0062 0.4767 0.0041 0.0005 -0.7094 0.0109 -0.0004 -0.0018 0.0020 -0.0176 -0.0057 0.0134 ( 36.24%) 0.6020* H 7 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0052 -0.0146 0.0184 7. (1.99047) BD ( 1) C 5 - H 8 ( 63.76%) 0.7985* C 5 s( 26.80%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 0.5177 0.0009 0.0008 -0.0001 0.0144 0.0237 0.0062 0.4844 0.0040 0.0005 0.7042 -0.0110 0.0004 -0.0019 -0.0020 0.0178 -0.0059 0.0131 ( 36.24%) 0.6020* H 8 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0052 -0.0148 -0.0183 8. (1.98524) BD ( 1) C 5 - N 18 ( 32.94%) 0.5739* C 5 s( 19.52%)p 4.11( 80.31%)d 0.01( 0.17%) 0.0001 0.4417 -0.0079 -0.0084 0.0001 -0.7739 -0.0321 0.0057 -0.4501 -0.0223 0.0029 0.0025 0.0001 0.0000 0.0307 -0.0002 -0.0001 0.0173 -0.0208 ( 67.06%) 0.8189* N 18 s( 25.21%)p 2.97( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 -0.0004 -0.0002 0.7442 0.0030 0.0021 0.4401 0.0023 -0.0042 -0.0026 0.0000 0.0000 0.0139 -0.0001 -0.0001 0.0069 -0.0097 9. (1.98961) BD ( 1) C 9 - H 10 ( 64.33%) 0.8020* C 9 s( 27.21%)p 2.67( 72.74%)d 0.00( 0.05%) 0.0000 0.5216 0.0015 0.0007 0.0000 -0.7417 0.0131 0.0010 -0.4192 -0.0079 -0.0041 0.0277 -0.0213 -0.0048 0.0153 -0.0037 -0.0024 0.0115 -0.0111 ( 35.67%) 0.5973* H 10 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0007 0.0198 0.0138 0.0031 10. (1.99038) BD ( 1) C 9 - H 11 ( 63.70%) 0.7981* C 9 s( 26.71%)p 2.74( 73.23%)d 0.00( 0.05%) 0.0000 0.5169 0.0011 0.0014 0.0001 0.0472 -0.0015 0.0012 0.5156 -0.0239 -0.0050 -0.6809 -0.0109 -0.0035 0.0015 -0.0019 -0.0200 -0.0087 0.0069 ( 36.30%) 0.6025* H 11 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0003 -0.0010 -0.0099 0.0218 11. (1.98924) BD ( 1) C 9 - H 12 ( 63.87%) 0.7992* C 9 s( 26.82%)p 2.73( 73.13%)d 0.00( 0.05%) 0.0000 0.5179 -0.0003 0.0010 -0.0001 0.6672 -0.0126 0.0007 -0.5331 -0.0061 -0.0038 0.0362 -0.0207 -0.0053 -0.0183 0.0038 -0.0031 0.0062 -0.0111 ( 36.13%) 0.6011* H 12 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0004 -0.0170 0.0166 0.0030 12. (1.98612) BD ( 1) C 9 - N 18 ( 32.71%) 0.5719* C 9 s( 19.23%)p 4.19( 80.60%)d 0.01( 0.17%) 0.0001 0.4383 -0.0095 -0.0070 -0.0001 0.0389 0.0034 -0.0003 0.5216 0.0223 -0.0044 0.7285 0.0333 -0.0047 0.0016 0.0026 0.0340 -0.0120 0.0202 ( 67.29%) 0.8203* N 18 s( 25.38%)p 2.94( 74.59%)d 0.00( 0.03%) 0.0000 0.5038 -0.0016 -0.0011 0.0005 -0.0477 0.0028 0.0018 -0.4980 -0.0018 -0.0018 -0.7040 -0.0024 0.0011 0.0009 0.0018 0.0143 -0.0046 0.0092 13. (1.96853) BD ( 1) C 13 - H 14 ( 65.59%) 0.8099* C 13 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) -0.0003 0.5155 -0.0084 -0.0037 -0.0012 0.0946 -0.0133 0.0050 0.4778 0.0123 -0.0038 0.7041 -0.0189 -0.0020 0.0020 0.0016 0.0164 -0.0036 0.0127 ( 34.41%) 0.5866* H 14 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0029 -0.0004 -0.0153 -0.0181 14. (1.96856) BD ( 1) C 13 - H 15 ( 65.59%) 0.8099* C 13 s( 26.59%)p 2.76( 73.37%)d 0.00( 0.04%) -0.0002 0.5156 -0.0083 -0.0037 -0.0012 0.0946 -0.0133 0.0050 0.4702 0.0125 -0.0038 -0.7092 0.0187 0.0020 0.0020 -0.0016 -0.0161 -0.0034 0.0130 ( 34.41%) 0.5866* H 15 s( 99.94%)p 0.00( 0.06%) 0.9997 0.0029 -0.0004 -0.0151 0.0183 15. (1.98954) BD ( 1) C 13 - C 16 ( 51.20%) 0.7155* C 13 s( 26.72%)p 2.74( 73.21%)d 0.00( 0.07%) 0.0000 -0.5168 -0.0120 -0.0047 -0.0033 0.7496 0.0082 0.0087 0.4123 -0.0121 0.0005 -0.0022 0.0001 0.0000 -0.0198 0.0001 0.0001 -0.0103 0.0125 ( 48.80%) 0.6986* C 16 s( 51.97%)p 0.92( 47.99%)d 0.00( 0.04%) 0.0000 -0.7196 -0.0431 -0.0047 -0.0004 -0.6243 -0.0047 -0.0015 -0.3001 0.0093 0.0023 0.0017 -0.0001 0.0000 -0.0109 0.0001 0.0000 -0.0121 0.0102 16. (1.97963) BD ( 1) C 13 - N 18 ( 35.20%) 0.5933* C 13 s( 20.16%)p 3.95( 79.69%)d 0.01( 0.15%) 0.0002 -0.4486 -0.0193 -0.0022 0.0000 -0.6465 -0.0279 0.0018 0.6146 0.0176 -0.0023 -0.0034 -0.0001 0.0000 0.0326 -0.0002 0.0002 0.0010 0.0200 ( 64.80%) 0.8050* N 18 s( 24.03%)p 3.16( 75.93%)d 0.00( 0.04%) 0.0000 -0.4902 0.0045 -0.0024 0.0007 0.6642 -0.0026 -0.0028 -0.5640 0.0002 -0.0031 0.0033 0.0000 0.0000 0.0169 -0.0001 0.0001 -0.0028 0.0099 17. (1.99600) BD ( 1) C 16 - N 17 ( 43.07%) 0.6563* C 16 s( 48.18%)p 1.08( 51.80%)d 0.00( 0.02%) -0.0001 0.6925 -0.0470 -0.0068 -0.0016 -0.6410 0.0570 -0.0054 -0.3214 0.0246 -0.0038 0.0018 -0.0001 0.0000 0.0099 -0.0001 0.0000 0.0070 -0.0074 ( 56.93%) 0.7545* N 17 s( 44.48%)p 1.24( 55.13%)d 0.01( 0.39%) 0.0000 0.6659 -0.0374 -0.0049 0.0001 0.6607 -0.0055 -0.0007 0.3388 -0.0035 0.0001 -0.0020 0.0000 0.0000 0.0432 -0.0002 -0.0001 0.0321 -0.0314 18. (1.98642) BD ( 2) C 16 - N 17 ( 46.87%) 0.6846* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0055 0.0001 0.0000 0.9995 0.0179 -0.0069 -0.0001 -0.0201 -0.0129 0.0001 0.0001 ( 53.13%) 0.7289* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0055 -0.0001 0.0000 0.9978 -0.0145 0.0010 0.0003 0.0577 0.0274 -0.0001 -0.0003 19. (1.96909) BD ( 3) C 16 - N 17 ( 49.10%) 0.7007* C 16 s( 0.03%)p99.99( 99.93%)d 1.59( 0.04%) -0.0001 0.0084 -0.0135 -0.0020 0.0008 -0.4398 -0.0096 -0.0023 0.8974 0.0218 0.0002 -0.0049 -0.0001 0.0000 -0.0112 0.0001 0.0001 0.0169 0.0012 ( 50.90%) 0.7134* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0011 -0.0005 -0.0016 0.0000 -0.4563 0.0066 0.0001 0.8874 -0.0153 -0.0017 -0.0048 0.0001 0.0000 0.0389 -0.0002 -0.0003 -0.0504 0.0009 20. (1.99951) CR ( 1) C 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 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 0.0000 21. (1.99952) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 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 0.0000 0.0000 0.0000 22. (1.99951) CR ( 1) C 9 s(100.00%) 1.0000 0.0000 0.0000 0.0000 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 0.0000 23. (1.99916) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 0.0002 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 24. (1.99939) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 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. (1.99965) CR ( 1) N 17 s(100.00%)p 0.00( 0.00%) 1.0000 0.0005 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99954) CR ( 1) N 18 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.96579) LP ( 1) N 17 s( 55.57%)p 0.80( 44.35%)d 0.00( 0.08%) -0.0007 0.7452 0.0183 0.0027 -0.0001 -0.5913 -0.0241 -0.0005 -0.3051 -0.0149 -0.0011 0.0018 0.0001 0.0000 -0.0191 0.0001 0.0000 -0.0145 0.0133 28. (0.00235) RY*( 1) C 1 s( 0.20%)p99.99( 88.49%)d56.56( 11.31%) 0.0000 -0.0008 0.0441 0.0074 -0.0016 -0.0022 -0.0785 -0.0084 -0.0156 -0.7887 0.0707 -0.0131 -0.4994 0.0425 -0.0221 0.0234 0.1528 0.0650 0.2907 29. (0.00214) RY*( 2) C 1 s( 0.06%)p99.99( 88.33%)d99.99( 11.61%) 0.0000 -0.0013 -0.0162 0.0180 0.0003 0.0223 0.9326 -0.0662 -0.0023 -0.0814 0.0372 0.0011 -0.0182 0.0191 0.2661 -0.2052 0.0207 0.0523 0.0021 30. (0.00151) RY*( 3) C 1 s( 58.12%)p 0.69( 40.20%)d 0.03( 1.68%) 0.0000 -0.0074 0.7622 -0.0016 -0.0152 0.0028 -0.0056 -0.0523 0.0199 -0.3110 0.0524 -0.0278 0.5460 -0.0205 -0.0027 -0.0096 -0.1201 -0.0308 0.0361 31. (0.00037) RY*( 4) C 1 s( 36.96%)p 1.62( 59.97%)d 0.08( 3.07%) 0.0000 0.0111 0.5792 -0.1698 0.0716 -0.0012 0.0222 -0.1056 -0.0236 0.4195 -0.0294 0.0358 -0.6042 0.2106 0.0196 -0.0251 -0.1401 -0.0524 0.0856 32. (0.00008) RY*( 5) C 1 s( 1.58%)p50.08( 79.31%)d12.07( 19.11%) 33. (0.00004) RY*( 6) C 1 s( 0.97%)p83.46( 80.93%)d18.67( 18.10%) 34. (0.00004) RY*( 7) C 1 s( 56.70%)p 0.26( 15.01%)d 0.50( 28.29%) 35. (0.00001) RY*( 8) C 1 s( 21.63%)p 3.57( 77.13%)d 0.06( 1.24%) 36. (0.00001) RY*( 9) C 1 s( 17.58%)p 0.70( 12.29%)d 3.99( 70.13%) 37. (0.00001) RY*(10) C 1 s( 5.65%)p 2.95( 16.65%)d13.75( 77.70%) 38. (0.00002) RY*(11) C 1 s( 1.70%)p 6.76( 11.51%)d50.96( 86.79%) 39. (0.00001) RY*(12) C 1 s( 5.35%)p 0.92( 4.92%)d16.77( 89.73%) 40. (0.00000) RY*(13) C 1 s( 1.15%)p16.22( 18.65%)d69.76( 80.20%) 41. (0.00000) RY*(14) C 1 s( 92.38%)p 0.07( 6.91%)d 0.01( 0.71%) 42. (0.00035) RY*( 1) H 2 s( 98.39%)p 0.02( 1.61%) -0.0004 0.9919 -0.0560 -0.0347 0.1084 43. (0.00005) RY*( 2) H 2 s( 0.40%)p99.99( 99.60%) 44. (0.00005) RY*( 3) H 2 s( 1.16%)p85.13( 98.84%) 45. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 46. (0.00037) RY*( 1) H 3 s( 98.28%)p 0.02( 1.72%) -0.0002 0.9913 -0.0012 -0.1171 0.0595 47. (0.00006) RY*( 2) H 3 s( 0.03%)p99.99( 99.97%) 48. (0.00004) RY*( 3) H 3 s( 1.65%)p59.63( 98.35%) 49. (0.00001) RY*( 4) H 3 s( 0.11%)p99.99( 99.89%) 50. (0.00048) RY*( 1) H 4 s( 98.80%)p 0.01( 1.20%) -0.0014 0.9940 0.0711 -0.0334 0.0766 51. (0.00006) RY*( 2) H 4 s( 0.24%)p99.99( 99.76%) 52. (0.00004) RY*( 3) H 4 s( 0.96%)p99.99( 99.04%) 53. (0.00001) RY*( 4) H 4 s( 0.06%)p99.99( 99.94%) 54. (0.00246) RY*( 1) C 5 s( 0.46%)p99.99( 88.63%)d23.81( 10.91%) 0.0000 -0.0028 0.0670 0.0091 0.0011 0.0103 0.5208 -0.0551 -0.0205 -0.7798 0.0580 0.0002 0.0080 -0.0007 0.1979 -0.0020 -0.0016 -0.2520 0.0801 55. (0.00230) RY*( 2) C 5 s( 0.00%)p 1.00( 87.64%)d 0.14( 12.36%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0023 -0.0003 -0.0002 -0.0081 0.0006 -0.0204 -0.9337 0.0643 0.0021 0.2359 0.2606 -0.0023 -0.0024 56. (0.00155) RY*( 3) C 5 s( 63.13%)p 0.56( 35.08%)d 0.03( 1.79%) 0.0000 -0.0070 0.7942 -0.0121 -0.0177 -0.0269 0.4652 -0.0490 -0.0148 0.3621 -0.0052 0.0001 -0.0015 0.0000 0.0606 -0.0005 -0.0006 0.0812 -0.0875 57. (0.00036) RY*( 4) C 5 s( 32.52%)p 2.01( 65.26%)d 0.07( 2.21%) 0.0000 0.0124 0.5515 -0.1025 0.1020 0.0370 -0.6644 0.0632 0.0233 -0.3919 0.2274 -0.0001 0.0021 -0.0017 0.1002 -0.0008 -0.0004 0.0735 -0.0818 58. (0.00008) RY*( 5) C 5 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 59. (0.00004) RY*( 6) C 5 s( 15.24%)p 5.09( 77.61%)d 0.47( 7.14%) 60. (0.00002) RY*( 7) C 5 s( 77.21%)p 0.27( 20.80%)d 0.03( 1.99%) 61. (0.00001) RY*( 8) C 5 s( 5.28%)p 0.82( 4.33%)d17.14( 90.39%) 62. (0.00001) RY*( 9) C 5 s( 9.58%)p 9.42( 90.31%)d 0.01( 0.10%) 63. (0.00002) RY*(10) C 5 s( 2.06%)p 4.33( 8.90%)d43.29( 89.04%) 64. (0.00001) RY*(11) C 5 s( 0.00%)p 1.00( 22.60%)d 3.42( 77.40%) 65. (0.00001) RY*(12) C 5 s( 0.00%)p 1.00( 9.56%)d 9.46( 90.44%) 66. (0.00000) RY*(13) C 5 s( 93.68%)p 0.02( 1.84%)d 0.05( 4.48%) 67. (0.00001) RY*(14) C 5 s( 0.88%)p 8.49( 7.45%)d99.99( 91.67%) 68. (0.00034) RY*( 1) H 6 s( 97.85%)p 0.02( 2.15%) -0.0007 0.9892 0.0644 0.1317 -0.0008 69. (0.00006) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 70. (0.00004) RY*( 3) H 6 s( 2.13%)p45.85( 97.87%) 71. (0.00001) RY*( 4) H 6 s( 0.07%)p99.99( 99.93%) 72. (0.00038) RY*( 1) H 7 s( 98.17%)p 0.02( 1.83%) -0.0003 0.9908 0.1293 0.0124 0.0381 73. (0.00006) RY*( 2) H 7 s( 0.14%)p99.99( 99.86%) 74. (0.00004) RY*( 3) H 7 s( 1.62%)p60.58( 98.38%) 75. (0.00001) RY*( 4) H 7 s( 0.12%)p99.99( 99.88%) 76. (0.00038) RY*( 1) H 8 s( 98.17%)p 0.02( 1.83%) -0.0003 0.9908 0.1293 0.0121 -0.0383 77. (0.00006) RY*( 2) H 8 s( 0.14%)p99.99( 99.86%) 78. (0.00004) RY*( 3) H 8 s( 1.63%)p60.50( 98.37%) 79. (0.00001) RY*( 4) H 8 s( 0.12%)p99.99( 99.88%) 80. (0.00235) RY*( 1) C 9 s( 0.20%)p99.99( 88.49%)d57.22( 11.31%) 0.0000 -0.0007 0.0438 0.0074 -0.0016 -0.0022 -0.0790 -0.0085 -0.0154 -0.7823 0.0700 0.0133 0.5093 -0.0433 -0.0223 -0.0235 -0.1458 0.0668 0.2938 81. (0.00214) RY*( 2) C 9 s( 0.06%)p99.99( 88.34%)d99.99( 11.60%) 0.0000 -0.0013 -0.0160 0.0181 0.0003 0.0223 0.9326 -0.0662 -0.0023 -0.0818 0.0367 -0.0010 0.0193 -0.0194 0.2683 0.2019 -0.0200 0.0528 0.0026 82. (0.00151) RY*( 3) C 9 s( 58.10%)p 0.69( 40.22%)d 0.03( 1.68%) 0.0000 -0.0074 0.7621 -0.0017 -0.0152 0.0028 -0.0059 -0.0519 0.0203 -0.3182 0.0527 0.0275 -0.5421 0.0198 -0.0026 0.0096 0.1204 -0.0323 0.0336 83. (0.00037) RY*( 4) C 9 s( 36.98%)p 1.62( 59.95%)d 0.08( 3.07%) 0.0000 0.0110 0.5793 -0.1702 0.0717 -0.0012 0.0224 -0.1058 -0.0240 0.4268 -0.0316 -0.0354 0.5987 -0.2106 0.0197 0.0249 0.1414 -0.0541 0.0825 84. (0.00008) RY*( 5) C 9 s( 1.60%)p49.60( 79.32%)d11.93( 19.08%) 85. (0.00004) RY*( 6) C 9 s( 0.91%)p88.09( 80.46%)d20.39( 18.63%) 86. (0.00004) RY*( 7) C 9 s( 56.77%)p 0.27( 15.34%)d 0.49( 27.89%) 87. (0.00001) RY*( 8) C 9 s( 14.56%)p 0.94( 13.66%)d 4.93( 71.78%) 88. (0.00001) RY*( 9) C 9 s( 17.45%)p 4.50( 78.57%)d 0.23( 3.98%) 89. (0.00002) RY*(10) C 9 s( 4.15%)p 3.21( 13.34%)d19.89( 82.51%) 90. (0.00000) RY*(11) C 9 s( 96.38%)p 0.02( 1.89%)d 0.02( 1.73%) 91. (0.00001) RY*(12) C 9 s( 5.46%)p 0.87( 4.74%)d16.43( 89.79%) 92. (0.00000) RY*(13) C 9 s( 1.62%)p11.50( 18.60%)d49.35( 79.79%) 93. (0.00001) RY*(14) C 9 s( 5.78%)p 3.00( 17.38%)d13.28( 76.84%) 94. (0.00048) RY*( 1) H 10 s( 98.80%)p 0.01( 1.20%) -0.0014 0.9940 0.0712 -0.0344 -0.0758 95. (0.00006) RY*( 2) H 10 s( 0.24%)p99.99( 99.76%) 96. (0.00004) RY*( 3) H 10 s( 0.96%)p99.99( 99.04%) 97. (0.00001) RY*( 4) H 10 s( 0.06%)p99.99( 99.94%) 98. (0.00037) RY*( 1) H 11 s( 98.27%)p 0.02( 1.73%) -0.0002 0.9913 -0.0008 -0.1181 -0.0581 99. (0.00006) RY*( 2) H 11 s( 0.03%)p99.99( 99.97%) 100. (0.00004) RY*( 3) H 11 s( 1.66%)p59.38( 98.34%) 101. (0.00001) RY*( 4) H 11 s( 0.11%)p99.99( 99.89%) 102. (0.00035) RY*( 1) H 12 s( 98.38%)p 0.02( 1.62%) -0.0004 0.9919 -0.0560 -0.0358 -0.1086 103. (0.00005) RY*( 2) H 12 s( 0.41%)p99.99( 99.59%) 104. (0.00005) RY*( 3) H 12 s( 1.16%)p85.03( 98.84%) 105. (0.00001) RY*( 4) H 12 s( 0.10%)p99.99( 99.90%) 106. (0.00339) RY*( 1) C 13 s( 0.00%)p 1.00( 90.03%)d 0.11( 9.97%) 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 -0.0001 -0.0002 -0.0052 -0.0002 -0.0321 -0.9479 -0.0261 -0.0004 -0.0785 0.3058 -0.0017 -0.0029 107. (0.00259) RY*( 2) C 13 s( 3.38%)p24.95( 84.36%)d 3.62( 12.26%) 0.0000 0.0004 -0.0626 0.1727 -0.0078 0.0081 -0.8323 0.0067 -0.0208 -0.3760 -0.0946 0.0001 0.0020 0.0006 -0.0253 0.0002 -0.0012 -0.3391 0.0831 108. (0.00155) RY*( 3) C 13 s( 84.88%)p 0.14( 11.79%)d 0.04( 3.32%) 0.0000 -0.0042 0.8756 -0.2851 -0.0274 -0.0082 -0.0404 -0.1423 0.0246 -0.2371 -0.1979 -0.0001 0.0012 0.0010 -0.1252 0.0008 0.0010 0.1260 0.0409 109. (0.00098) RY*( 4) C 13 s( 39.03%)p 1.47( 57.35%)d 0.09( 3.63%) 0.0000 -0.0113 0.2682 0.5601 -0.0673 0.0193 -0.2482 0.0575 -0.0072 0.6586 -0.2728 0.0000 -0.0035 0.0016 -0.0130 -0.0003 0.0007 0.1863 -0.0371 110. (0.00074) RY*( 5) C 13 s( 10.15%)p 3.48( 35.37%)d 5.37( 54.48%) 0.0000 0.0031 0.2608 0.1745 -0.0550 0.0085 0.2153 0.5460 -0.0073 -0.0944 0.0120 0.0000 0.0004 0.0000 0.6048 -0.0034 -0.0001 -0.3672 0.2101 111. (0.00041) RY*( 6) C 13 s( 0.00%)p 1.00( 10.25%)d 8.76( 89.75%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0003 0.0004 -0.0001 0.0006 -0.0014 -0.0090 0.0305 -0.3186 0.0050 0.8995 0.2973 -0.0014 -0.0028 112. (0.00020) RY*( 7) C 13 s( 13.84%)p 4.99( 69.13%)d 1.23( 17.03%) 0.0000 0.0031 -0.0426 0.3021 0.2129 0.0037 0.2777 -0.6860 0.0044 -0.1076 -0.3633 0.0000 0.0007 0.0022 0.2176 -0.0004 0.0003 -0.2834 0.2064 113. (0.00014) RY*( 8) C 13 s( 20.20%)p 2.60( 52.61%)d 1.35( 27.20%) 0.0000 -0.0036 0.1304 -0.2573 0.3446 0.0323 -0.3008 -0.3117 -0.0110 0.3136 0.4888 0.0001 -0.0017 -0.0026 0.5171 -0.0033 -0.0001 0.0333 -0.0589 114. (0.00004) RY*( 9) C 13 s( 30.52%)p 1.06( 32.47%)d 1.21( 37.01%) 115. (0.00004) RY*(10) C 13 s( 19.33%)p 1.54( 29.79%)d 2.63( 50.88%) 116. (0.00002) RY*(11) C 13 s( 0.00%)p 1.00( 89.81%)d 0.11( 10.19%) 117. (0.00001) RY*(12) C 13 s( 0.00%)p 1.00( 9.96%)d 9.04( 90.04%) 118. (0.00001) RY*(13) C 13 s( 20.54%)p 0.90( 18.43%)d 2.97( 61.03%) 119. (0.00000) RY*(14) C 13 s( 58.07%)p 0.16( 9.01%)d 0.57( 32.92%) 120. (0.00086) RY*( 1) H 14 s( 96.80%)p 0.03( 3.20%) -0.0020 0.9839 -0.1736 0.0151 0.0401 121. (0.00006) RY*( 2) H 14 s( 0.95%)p99.99( 99.05%) 122. (0.00004) RY*( 3) H 14 s( 1.92%)p51.05( 98.08%) 123. (0.00001) RY*( 4) H 14 s( 0.38%)p99.99( 99.62%) 124. (0.00086) RY*( 1) H 15 s( 96.81%)p 0.03( 3.19%) -0.0020 0.9839 -0.1733 0.0147 -0.0403 125. (0.00006) RY*( 2) H 15 s( 0.94%)p99.99( 99.06%) 126. (0.00004) RY*( 3) H 15 s( 1.92%)p51.05( 98.08%) 127. (0.00001) RY*( 4) H 15 s( 0.38%)p99.99( 99.62%) 128. (0.01942) RY*( 1) C 16 s( 18.74%)p 4.31( 80.85%)d 0.02( 0.41%) 0.0000 0.0379 0.4241 -0.0742 -0.0259 -0.0624 -0.8060 -0.0291 -0.0241 -0.3918 0.0076 0.0001 0.0023 0.0000 0.0350 -0.0002 -0.0001 0.0416 -0.0339 129. (0.00260) RY*( 2) C 16 s( 0.00%)p 1.00( 84.82%)d 0.18( 15.18%) 0.0000 0.0000 0.0005 0.0002 0.0000 0.0000 0.0006 0.0001 -0.0001 0.0047 -0.0001 -0.0259 0.9206 -0.0110 -0.0018 -0.3236 -0.2169 0.0012 0.0021 130. (0.00170) RY*( 3) C 16 s( 3.68%)p23.44( 86.25%)d 2.74( 10.07%) 0.0000 -0.0118 0.1509 0.0317 -0.1135 -0.0232 0.4686 0.0195 0.0225 -0.8009 0.0088 -0.0001 0.0039 0.0000 0.2394 -0.0010 -0.0008 -0.2080 0.0093 131. (0.00085) RY*( 4) C 16 s( 78.88%)p 0.20( 15.59%)d 0.07( 5.53%) 0.0000 -0.0143 0.8376 0.0819 0.2834 -0.0360 0.3218 -0.0008 -0.0119 0.2162 -0.0639 0.0001 -0.0017 0.0004 -0.1759 0.0012 0.0010 0.1557 -0.0128 132. (0.00020) RY*( 5) C 16 s( 91.96%)p 0.08( 7.05%)d 0.01( 1.00%) 0.0000 0.0006 -0.1764 -0.5044 0.7963 0.0096 -0.0063 -0.0133 0.0056 -0.1428 -0.2230 0.0000 0.0009 0.0013 0.0278 -0.0002 -0.0010 -0.0850 -0.0441 133. (0.00008) RY*( 6) C 16 s( 50.69%)p 0.39( 19.72%)d 0.58( 29.59%) 134. (0.00003) RY*( 7) C 16 s( 0.00%)p 1.00( 17.11%)d 4.84( 82.89%) 135. (0.00003) RY*( 8) C 16 s( 25.71%)p 0.20( 5.06%)d 2.69( 69.23%) 136. (0.00001) RY*( 9) C 16 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 137. (0.00001) RY*(10) C 16 s( 7.64%)p 1.56( 11.95%)d10.52( 80.41%) 138. (0.00001) RY*(11) C 16 s( 0.00%)p 1.00( 5.65%)d16.68( 94.35%) 139. (0.00001) RY*(12) C 16 s( 8.19%)p11.21( 91.81%)d 0.00( 0.01%) 140. (0.00001) RY*(13) C 16 s( 13.35%)p 5.93( 79.09%)d 0.57( 7.56%) 141. (0.00000) RY*(14) C 16 s( 0.98%)p 2.98( 2.92%)d97.89( 96.09%) 142. (0.00190) RY*( 1) N 17 s( 89.00%)p 0.10( 9.28%)d 0.02( 1.72%) 0.0000 0.0188 0.9271 -0.1737 0.0071 0.0365 0.1310 -0.0978 0.0189 0.2407 -0.0801 -0.0001 -0.0014 0.0005 -0.0588 0.0003 0.0001 -0.0991 0.0629 143. (0.00024) RY*( 2) N 17 s( 6.87%)p12.16( 83.58%)d 1.39( 9.55%) 0.0000 -0.0268 0.2179 -0.1197 -0.0788 0.0010 -0.8667 0.0576 -0.0005 -0.2836 -0.0287 0.0000 0.0017 0.0002 0.2304 -0.0013 -0.0008 0.1329 -0.1572 144. (0.00007) RY*( 3) N 17 s( 13.46%)p 6.40( 86.12%)d 0.03( 0.42%) 145. (0.00002) RY*( 4) N 17 s( 2.27%)p40.88( 92.79%)d 2.18( 4.94%) 146. (0.00001) RY*( 5) N 17 s( 0.00%)p 1.00( 95.69%)d 0.05( 4.31%) 147. (0.00001) RY*( 6) N 17 s( 88.75%)p 0.13( 11.14%)d 0.00( 0.11%) 148. (0.00001) RY*( 7) N 17 s( 0.28%)p99.99( 99.71%)d 0.06( 0.02%) 149. (0.00000) RY*( 8) N 17 s( 98.52%)p 0.01( 1.41%)d 0.00( 0.07%) 150. (0.00000) RY*( 9) N 17 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 151. (0.00001) RY*(10) N 17 s( 0.03%)p99.99( 6.55%)d99.99( 93.42%) 152. (0.00000) RY*(11) N 17 s( 0.00%)p 1.00( 4.64%)d20.53( 95.36%) 153. (0.00000) RY*(12) N 17 s( 0.00%)p 1.00( 0.08%)d99.99( 99.92%) 154. (0.00001) RY*(13) N 17 s( 0.73%)p 9.91( 7.19%)d99.99( 92.08%) 155. (0.00000) RY*(14) N 17 s( 0.04%)p74.05( 3.15%)d99.99( 96.80%) 156. (0.00355) RY*( 1) N 18 s( 81.57%)p 0.20( 16.51%)d 0.02( 1.92%) 0.0000 0.0050 0.9031 -0.0060 -0.0101 -0.0033 -0.2215 -0.0342 -0.0027 0.3382 0.0213 0.0000 -0.0021 0.0003 -0.0326 0.0002 -0.0002 0.1111 -0.0759 157. (0.00270) RY*( 2) N 18 s( 0.00%)p 1.00( 88.88%)d 0.13( 11.12%) 0.0000 0.0000 -0.0001 -0.0002 0.0002 0.0000 0.0004 -0.0004 0.0001 -0.0053 0.0003 0.0101 -0.9330 0.1349 0.0000 -0.0009 0.3335 -0.0021 -0.0034 158. (0.00239) RY*( 3) N 18 s( 17.91%)p 3.80( 68.00%)d 0.79( 14.10%) 0.0000 -0.0014 0.4213 0.0266 0.0300 -0.0039 0.4256 0.0384 0.0095 -0.7046 -0.0295 -0.0001 0.0042 0.0001 0.2254 -0.0014 0.0015 -0.1776 0.2422 159. (0.00204) RY*( 4) N 18 s( 0.01%)p99.99( 88.65%)d99.99( 11.34%) 0.0000 -0.0042 -0.0015 0.0090 -0.0068 -0.0076 0.7945 0.0445 -0.0038 0.5028 0.0197 0.0000 -0.0026 -0.0002 0.2869 -0.0015 -0.0015 0.0429 -0.1709 160. (0.00068) RY*( 5) N 18 s( 0.00%)p 1.00( 1.88%)d52.21( 98.12%) 0.0000 0.0000 0.0001 0.0001 0.0002 0.0000 0.0000 0.0010 0.0000 0.0000 0.0008 0.0030 -0.0084 -0.1368 0.0053 0.9899 0.0343 0.0000 0.0005 161. (0.00066) RY*( 6) N 18 s( 0.96%)p 4.94( 4.74%)d98.18( 94.30%) 0.0000 0.0000 0.0436 0.0874 0.0087 0.0038 -0.0616 0.1798 -0.0047 -0.0244 0.1031 0.0000 0.0000 -0.0001 -0.0547 0.0007 -0.0111 -0.7751 -0.5823 162. (0.00058) RY*( 7) N 18 s( 1.23%)p58.74( 72.51%)d21.26( 26.25%) 0.0000 -0.0009 0.0109 0.0427 0.1020 0.0105 0.0725 0.5376 0.0055 0.1275 0.6438 0.0000 -0.0013 -0.0037 -0.2924 -0.0004 0.0035 -0.0821 0.4126 163. (0.00036) RY*( 8) N 18 s( 0.00%)p 1.00( 57.12%)d 0.75( 42.88%) 0.0000 0.0000 0.0000 0.0004 -0.0002 0.0000 0.0006 0.0006 0.0001 0.0020 0.0031 0.0132 0.3309 0.6793 -0.0011 0.0741 0.6506 -0.0041 -0.0063 164. (0.00031) RY*( 9) N 18 s( 0.93%)p36.36( 33.89%)d69.91( 65.17%) 0.0000 0.0033 -0.0637 -0.0143 0.0710 -0.0148 -0.3026 -0.0781 0.0016 -0.0110 0.4909 0.0000 0.0004 -0.0015 0.8050 -0.0048 0.0012 0.0423 -0.0427 165. (0.00020) RY*(10) N 18 s( 0.00%)p 1.00( 52.17%)d 0.92( 47.83%) 0.0000 0.0000 0.0001 0.0008 0.0001 0.0000 -0.0010 -0.0030 0.0002 0.0044 -0.0063 0.0119 0.1413 -0.7082 0.0005 -0.1203 0.6810 -0.0104 -0.0011 166. (0.00019) RY*(11) N 18 s( 0.21%)p99.99( 28.19%)d99.99( 71.60%) 0.0000 0.0021 -0.0214 0.0395 -0.0079 -0.0006 -0.0579 -0.3821 0.0169 0.3277 -0.1575 -0.0002 -0.0031 0.0079 0.1041 0.0009 -0.0043 -0.5775 0.6096 167. (0.00017) RY*(12) N 18 s( 0.26%)p99.99( 85.85%)d53.50( 13.89%) 0.0000 -0.0031 -0.0176 0.0469 0.0090 -0.0094 -0.1857 0.7172 0.0045 0.1077 -0.5457 -0.0001 -0.0009 0.0037 0.3416 -0.0017 0.0004 -0.0252 0.1471 168. (0.00003) RY*(13) N 18 s( 98.61%)p 0.00( 0.37%)d 0.01( 1.03%) 169. (0.00001) RY*(14) N 18 s( 98.31%)p 0.01( 1.38%)d 0.00( 0.31%) 170. (0.00392) BD*( 1) C 1 - H 2 ( 36.13%) 0.6011* C 1 s( 26.83%)p 2.73( 73.12%)d 0.00( 0.05%) 0.0000 -0.5179 0.0004 -0.0010 0.0001 -0.6683 0.0126 -0.0007 0.5321 0.0059 0.0037 0.0286 -0.0207 -0.0054 0.0183 0.0036 -0.0029 -0.0062 0.0111 ( 63.87%) -0.7992* H 2 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0170 -0.0165 0.0032 171. (0.00425) BD*( 1) C 1 - H 3 ( 36.30%) 0.6025* C 1 s( 26.71%)p 2.74( 73.24%)d 0.00( 0.05%) 0.0000 -0.5168 -0.0011 -0.0014 -0.0001 -0.0452 0.0015 -0.0012 -0.5242 0.0238 0.0050 -0.6744 -0.0112 -0.0035 -0.0015 -0.0018 -0.0200 0.0090 -0.0065 ( 63.70%) -0.7981* H 3 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0003 0.0010 0.0102 0.0216 172. (0.00509) BD*( 1) C 1 - H 4 ( 35.67%) 0.5973* C 1 s( 27.21%)p 2.67( 72.74%)d 0.00( 0.05%) 0.0000 -0.5216 -0.0015 -0.0007 0.0000 0.7409 -0.0131 -0.0010 0.4210 0.0077 0.0040 0.0234 -0.0214 -0.0049 -0.0154 -0.0036 -0.0023 -0.0114 0.0112 ( 64.33%) -0.8021* H 4 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0007 -0.0198 -0.0138 0.0032 173. (0.01761) BD*( 1) C 1 - N 18 ( 67.29%) 0.8203* C 1 s( 19.23%)p 4.19( 80.60%)d 0.01( 0.17%) 0.0001 0.4383 -0.0095 -0.0070 -0.0001 0.0389 0.0034 -0.0003 0.5126 0.0218 -0.0043 -0.7349 -0.0335 0.0048 0.0016 -0.0026 -0.0337 -0.0116 0.0210 ( 32.71%) -0.5719* N 18 s( 25.37%)p 2.94( 74.59%)d 0.00( 0.03%) 0.0000 0.5037 -0.0015 -0.0011 0.0005 -0.0477 0.0028 0.0018 -0.4896 -0.0018 -0.0018 0.7099 0.0024 -0.0011 0.0009 -0.0018 -0.0142 -0.0045 0.0095 174. (0.00386) BD*( 1) C 5 - H 6 ( 35.98%) 0.5998* C 5 s( 26.84%)p 2.72( 73.11%)d 0.00( 0.05%) 0.0000 -0.5180 0.0003 -0.0023 -0.0001 -0.6300 -0.0102 -0.0057 0.5775 -0.0228 -0.0031 -0.0032 0.0001 0.0000 0.0197 -0.0001 0.0001 0.0019 0.0109 ( 64.02%) -0.8001* H 6 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0202 -0.0126 0.0001 175. (0.00453) BD*( 1) C 5 - H 7 ( 36.24%) 0.6020* C 5 s( 26.81%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 -0.5177 -0.0009 -0.0008 0.0001 -0.0144 -0.0237 -0.0062 -0.4767 -0.0041 -0.0005 0.7094 -0.0109 0.0004 0.0018 -0.0020 0.0176 0.0057 -0.0134 ( 63.76%) -0.7985* H 7 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0052 0.0146 -0.0184 176. (0.00453) BD*( 1) C 5 - H 8 ( 36.24%) 0.6020* C 5 s( 26.80%)p 2.73( 73.14%)d 0.00( 0.05%) 0.0000 -0.5177 -0.0009 -0.0008 0.0001 -0.0144 -0.0237 -0.0062 -0.4844 -0.0040 -0.0005 -0.7042 0.0110 -0.0004 0.0019 0.0020 -0.0178 0.0059 -0.0131 ( 63.76%) -0.7985* H 8 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0052 0.0148 0.0183 177. (0.01587) BD*( 1) C 5 - N 18 ( 67.06%) 0.8189* C 5 s( 19.52%)p 4.11( 80.31%)d 0.01( 0.17%) 0.0001 0.4417 -0.0079 -0.0084 0.0001 -0.7739 -0.0321 0.0057 -0.4501 -0.0223 0.0029 0.0025 0.0001 0.0000 0.0307 -0.0002 -0.0001 0.0173 -0.0208 ( 32.94%) -0.5739* N 18 s( 25.21%)p 2.97( 74.75%)d 0.00( 0.03%) 0.0000 0.5021 0.0001 -0.0004 -0.0002 0.7442 0.0030 0.0021 0.4401 0.0023 -0.0042 -0.0026 0.0000 0.0000 0.0139 -0.0001 -0.0001 0.0069 -0.0097 178. (0.00509) BD*( 1) C 9 - H 10 ( 35.67%) 0.5973* C 9 s( 27.21%)p 2.67( 72.74%)d 0.00( 0.05%) 0.0000 -0.5216 -0.0015 -0.0007 0.0000 0.7417 -0.0131 -0.0010 0.4192 0.0079 0.0041 -0.0277 0.0213 0.0048 -0.0153 0.0037 0.0024 -0.0115 0.0111 ( 64.33%) -0.8020* H 10 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0007 -0.0198 -0.0138 -0.0031 179. (0.00425) BD*( 1) C 9 - H 11 ( 36.30%) 0.6025* C 9 s( 26.71%)p 2.74( 73.23%)d 0.00( 0.05%) 0.0000 -0.5169 -0.0011 -0.0014 -0.0001 -0.0472 0.0015 -0.0012 -0.5156 0.0239 0.0050 0.6809 0.0109 0.0035 -0.0015 0.0019 0.0200 0.0087 -0.0069 ( 63.70%) -0.7981* H 11 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0003 0.0010 0.0099 -0.0218 180. (0.00391) BD*( 1) C 9 - H 12 ( 36.13%) 0.6011* C 9 s( 26.82%)p 2.73( 73.13%)d 0.00( 0.05%) 0.0000 -0.5179 0.0003 -0.0010 0.0001 -0.6672 0.0126 -0.0007 0.5331 0.0061 0.0038 -0.0362 0.0207 0.0053 0.0183 -0.0038 0.0031 -0.0062 0.0111 ( 63.87%) -0.7992* H 12 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0004 0.0170 -0.0166 -0.0030 181. (0.01762) BD*( 1) C 9 - N 18 ( 67.29%) 0.8203* C 9 s( 19.23%)p 4.19( 80.60%)d 0.01( 0.17%) 0.0001 0.4383 -0.0095 -0.0070 -0.0001 0.0389 0.0034 -0.0003 0.5216 0.0223 -0.0044 0.7285 0.0333 -0.0047 0.0016 0.0026 0.0340 -0.0120 0.0202 ( 32.71%) -0.5719* N 18 s( 25.38%)p 2.94( 74.59%)d 0.00( 0.03%) 0.0000 0.5038 -0.0016 -0.0011 0.0005 -0.0477 0.0028 0.0018 -0.4980 -0.0018 -0.0018 -0.7040 -0.0024 0.0011 0.0009 0.0018 0.0143 -0.0046 0.0092 182. (0.01244) BD*( 1) C 13 - H 14 ( 34.41%) 0.5866* C 13 s( 26.58%)p 2.76( 73.38%)d 0.00( 0.04%) 0.0003 -0.5155 0.0084 0.0037 0.0012 -0.0946 0.0133 -0.0050 -0.4778 -0.0123 0.0038 -0.7041 0.0189 0.0020 -0.0020 -0.0016 -0.0164 0.0036 -0.0127 ( 65.59%) -0.8099* H 14 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0029 0.0004 0.0153 0.0181 183. (0.01244) BD*( 1) C 13 - H 15 ( 34.41%) 0.5866* C 13 s( 26.59%)p 2.76( 73.37%)d 0.00( 0.04%) 0.0002 -0.5156 0.0083 0.0037 0.0012 -0.0946 0.0133 -0.0050 -0.4702 -0.0125 0.0038 0.7092 -0.0187 -0.0020 -0.0020 0.0016 0.0161 0.0034 -0.0130 ( 65.59%) -0.8099* H 15 s( 99.94%)p 0.00( 0.06%) -0.9997 -0.0029 0.0004 0.0151 -0.0183 184. (0.02382) BD*( 1) C 13 - C 16 ( 48.80%) 0.6986* C 13 s( 26.72%)p 2.74( 73.21%)d 0.00( 0.07%) 0.0000 0.5168 0.0120 0.0047 0.0033 -0.7496 -0.0082 -0.0087 -0.4123 0.0121 -0.0005 0.0022 -0.0001 0.0000 0.0198 -0.0001 -0.0001 0.0103 -0.0125 ( 51.20%) -0.7155* C 16 s( 51.97%)p 0.92( 47.99%)d 0.00( 0.04%) 0.0000 0.7196 0.0431 0.0047 0.0004 0.6243 0.0047 0.0015 0.3001 -0.0093 -0.0023 -0.0017 0.0001 0.0000 0.0109 -0.0001 0.0000 0.0121 -0.0102 185. (0.04256) BD*( 1) C 13 - N 18 ( 64.80%) 0.8050* C 13 s( 20.16%)p 3.95( 79.69%)d 0.01( 0.15%) 0.0002 -0.4486 -0.0193 -0.0022 0.0000 -0.6465 -0.0279 0.0018 0.6146 0.0176 -0.0023 -0.0034 -0.0001 0.0000 0.0326 -0.0002 0.0002 0.0010 0.0200 ( 35.20%) -0.5933* N 18 s( 24.03%)p 3.16( 75.93%)d 0.00( 0.04%) 0.0000 -0.4902 0.0045 -0.0024 0.0007 0.6642 -0.0026 -0.0028 -0.5640 0.0002 -0.0031 0.0033 0.0000 0.0000 0.0169 -0.0001 0.0001 -0.0028 0.0099 186. (0.01034) BD*( 1) C 16 - N 17 ( 56.93%) 0.7545* C 16 s( 48.18%)p 1.08( 51.80%)d 0.00( 0.02%) -0.0001 0.6925 -0.0470 -0.0068 -0.0016 -0.6410 0.0570 -0.0054 -0.3214 0.0246 -0.0038 0.0018 -0.0001 0.0000 0.0099 -0.0001 0.0000 0.0070 -0.0074 ( 43.07%) -0.6563* N 17 s( 44.48%)p 1.24( 55.13%)d 0.01( 0.39%) 0.0000 0.6659 -0.0374 -0.0049 0.0001 0.6607 -0.0055 -0.0007 0.3388 -0.0035 0.0001 -0.0020 0.0000 0.0000 0.0432 -0.0002 -0.0001 0.0321 -0.0314 187. (0.02877) BD*( 2) C 16 - N 17 ( 53.13%) 0.7289* C 16 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0055 0.0001 0.0000 0.9995 0.0179 -0.0069 -0.0001 -0.0201 -0.0129 0.0001 0.0001 ( 46.87%) -0.6846* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0055 -0.0001 0.0000 0.9978 -0.0145 0.0010 0.0003 0.0577 0.0274 -0.0001 -0.0003 188. (0.01532) BD*( 3) C 16 - N 17 ( 50.90%) 0.7134* C 16 s( 0.03%)p99.99( 99.93%)d 1.59( 0.04%) -0.0001 0.0084 -0.0135 -0.0020 0.0008 -0.4398 -0.0096 -0.0023 0.8974 0.0218 0.0002 -0.0049 -0.0001 0.0000 -0.0112 0.0001 0.0001 0.0169 0.0012 ( 49.10%) -0.7007* N 17 s( 0.00%)p 1.00( 99.59%)d 0.00( 0.41%) 0.0000 0.0011 -0.0005 -0.0016 0.0000 -0.4563 0.0066 0.0001 0.8874 -0.0153 -0.0017 -0.0048 0.0001 0.0000 0.0389 -0.0002 -0.0003 -0.0504 0.0009 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 ======================================================================================== 15. BD ( 1) C 13 - C 16 89.9 206.4 89.9 207.6 1.2 90.1 24.6 1.8 16. BD ( 1) C 13 - N 18 89.8 318.3 89.8 316.9 1.5 -- -- -- 18. BD ( 2) C 16 - N 17 89.9 206.9 0.3 88.8 90.0 0.3 88.5 90.0 19. BD ( 3) C 16 - N 17 89.9 206.9 89.7 296.2 89.3 89.7 297.3 89.6 27. LP ( 1) N 17 -- -- 89.8 207.5 -- -- -- -- 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 /185. BD*( 1) C 13 - N 18 2.96 0.74 0.042 2. BD ( 1) C 1 - H 3 /181. BD*( 1) C 9 - N 18 2.62 0.76 0.040 3. BD ( 1) C 1 - H 4 /177. BD*( 1) C 5 - N 18 2.60 0.76 0.040 4. BD ( 1) C 1 - N 18 / 55. RY*( 2) C 5 0.71 1.65 0.031 4. BD ( 1) C 1 - N 18 / 80. RY*( 1) C 9 0.97 1.64 0.036 4. BD ( 1) C 1 - N 18 /106. RY*( 1) C 13 1.05 1.80 0.039 4. BD ( 1) C 1 - N 18 /175. BD*( 1) C 5 - H 7 1.06 1.17 0.032 4. BD ( 1) C 1 - N 18 /177. BD*( 1) C 5 - N 18 0.62 0.96 0.022 4. BD ( 1) C 1 - N 18 /179. BD*( 1) C 9 - H 11 1.01 1.18 0.031 4. BD ( 1) C 1 - N 18 /181. BD*( 1) C 9 - N 18 0.56 0.96 0.021 4. BD ( 1) C 1 - N 18 /183. BD*( 1) C 13 - H 15 0.98 1.16 0.030 5. BD ( 1) C 5 - H 6 /158. RY*( 3) N 18 0.54 1.40 0.025 5. BD ( 1) C 5 - H 6 /185. BD*( 1) C 13 - N 18 2.59 0.74 0.040 6. BD ( 1) C 5 - H 7 /173. BD*( 1) C 1 - N 18 2.58 0.77 0.040 7. BD ( 1) C 5 - H 8 /181. BD*( 1) C 9 - N 18 2.58 0.77 0.040 8. BD ( 1) C 5 - N 18 / 29. RY*( 2) C 1 0.65 1.65 0.029 8. BD ( 1) C 5 - N 18 / 81. RY*( 2) C 9 0.65 1.65 0.029 8. BD ( 1) C 5 - N 18 /107. RY*( 2) C 13 0.80 1.64 0.032 8. BD ( 1) C 5 - N 18 /172. BD*( 1) C 1 - H 4 1.05 1.19 0.032 8. BD ( 1) C 5 - N 18 /173. BD*( 1) C 1 - N 18 0.60 0.96 0.021 8. BD ( 1) C 5 - N 18 /178. BD*( 1) C 9 - H 10 1.05 1.19 0.032 8. BD ( 1) C 5 - N 18 /181. BD*( 1) C 9 - N 18 0.60 0.96 0.021 8. BD ( 1) C 5 - N 18 /184. BD*( 1) C 13 - C 16 1.51 1.16 0.037 8. BD ( 1) C 5 - N 18 /185. BD*( 1) C 13 - N 18 0.62 0.94 0.022 9. BD ( 1) C 9 - H 10 /177. BD*( 1) C 5 - N 18 2.60 0.76 0.040 10. BD ( 1) C 9 - H 11 /173. BD*( 1) C 1 - N 18 2.62 0.76 0.040 11. BD ( 1) C 9 - H 12 /185. BD*( 1) C 13 - N 18 2.96 0.74 0.042 12. BD ( 1) C 9 - N 18 / 28. RY*( 1) C 1 0.97 1.64 0.036 12. BD ( 1) C 9 - N 18 / 55. RY*( 2) C 5 0.71 1.65 0.031 12. BD ( 1) C 9 - N 18 /106. RY*( 1) C 13 1.05 1.80 0.039 12. BD ( 1) C 9 - N 18 /171. BD*( 1) C 1 - H 3 1.00 1.18 0.031 12. BD ( 1) C 9 - N 18 /173. BD*( 1) C 1 - N 18 0.56 0.96 0.021 12. BD ( 1) C 9 - N 18 /176. BD*( 1) C 5 - H 8 1.06 1.17 0.032 12. BD ( 1) C 9 - N 18 /177. BD*( 1) C 5 - N 18 0.62 0.96 0.022 12. BD ( 1) C 9 - N 18 /182. BD*( 1) C 13 - H 14 0.98 1.16 0.030 13. BD ( 1) C 13 - H 14 /129. RY*( 2) C 16 1.07 1.44 0.035 13. BD ( 1) C 13 - H 14 /156. RY*( 1) N 18 0.61 1.98 0.031 13. BD ( 1) C 13 - H 14 /181. BD*( 1) C 9 - N 18 2.68 0.78 0.041 13. BD ( 1) C 13 - H 14 /184. BD*( 1) C 13 - C 16 1.06 0.98 0.029 13. BD ( 1) C 13 - H 14 /186. BD*( 1) C 16 - N 17 4.42 1.47 0.072 13. BD ( 1) C 13 - H 14 /187. BD*( 2) C 16 - N 17 4.49 0.67 0.049 13. BD ( 1) C 13 - H 14 /188. BD*( 3) C 16 - N 17 1.27 0.67 0.026 14. BD ( 1) C 13 - H 15 /129. RY*( 2) C 16 1.07 1.44 0.035 14. BD ( 1) C 13 - H 15 /156. RY*( 1) N 18 0.61 1.98 0.031 14. BD ( 1) C 13 - H 15 /173. BD*( 1) C 1 - N 18 2.67 0.78 0.041 14. BD ( 1) C 13 - H 15 /184. BD*( 1) C 13 - C 16 1.06 0.98 0.029 14. BD ( 1) C 13 - H 15 /186. BD*( 1) C 16 - N 17 4.42 1.47 0.072 14. BD ( 1) C 13 - H 15 /187. BD*( 2) C 16 - N 17 4.48 0.67 0.049 14. BD ( 1) C 13 - H 15 /188. BD*( 3) C 16 - N 17 1.27 0.67 0.026 15. BD ( 1) C 13 - C 16 /142. RY*( 1) N 17 2.18 2.39 0.065 15. BD ( 1) C 13 - C 16 /177. BD*( 1) C 5 - N 18 1.50 0.96 0.034 15. BD ( 1) C 13 - C 16 /182. BD*( 1) C 13 - H 14 0.51 1.16 0.022 15. BD ( 1) C 13 - C 16 /183. BD*( 1) C 13 - H 15 0.51 1.16 0.022 15. BD ( 1) C 13 - C 16 /186. BD*( 1) C 16 - N 17 4.51 1.64 0.077 16. BD ( 1) C 13 - N 18 / 29. RY*( 2) C 1 0.64 1.65 0.029 16. BD ( 1) C 13 - N 18 / 54. RY*( 1) C 5 1.02 1.64 0.037 16. BD ( 1) C 13 - N 18 / 81. RY*( 2) C 9 0.64 1.65 0.029 16. BD ( 1) C 13 - N 18 /130. RY*( 3) C 16 0.59 1.64 0.028 16. BD ( 1) C 13 - N 18 /170. BD*( 1) C 1 - H 2 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /174. BD*( 1) C 5 - H 6 0.98 1.18 0.031 16. BD ( 1) C 13 - N 18 /180. BD*( 1) C 9 - H 12 0.95 1.19 0.030 16. BD ( 1) C 13 - N 18 /186. BD*( 1) C 16 - N 17 2.44 1.65 0.057 16. BD ( 1) C 13 - N 18 /188. BD*( 3) C 16 - N 17 1.96 0.85 0.037 17. BD ( 1) C 16 - N 17 /108. RY*( 3) C 13 0.68 2.40 0.036 17. BD ( 1) C 16 - N 17 /128. RY*( 1) C 16 1.38 1.69 0.043 17. BD ( 1) C 16 - N 17 /184. BD*( 1) C 13 - C 16 4.77 1.46 0.075 18. BD ( 2) C 16 - N 17 /182. BD*( 1) C 13 - H 14 1.94 0.76 0.034 18. BD ( 2) C 16 - N 17 /183. BD*( 1) C 13 - H 15 1.95 0.76 0.034 19. BD ( 3) C 16 - N 17 /182. BD*( 1) C 13 - H 14 0.60 0.76 0.019 19. BD ( 3) C 16 - N 17 /183. BD*( 1) C 13 - H 15 0.60 0.76 0.019 19. BD ( 3) C 16 - N 17 /185. BD*( 1) C 13 - N 18 6.25 0.53 0.052 20. CR ( 1) C 1 / 50. RY*( 1) H 4 0.54 10.93 0.069 22. CR ( 1) C 9 / 94. RY*( 1) H 10 0.54 10.93 0.069 23. CR ( 1) C 13 /128. RY*( 1) C 16 1.42 10.81 0.111 23. CR ( 1) C 13 /167. RY*( 12) N 18 0.82 11.19 0.086 23. CR ( 1) C 13 /186. BD*( 1) C 16 - N 17 3.62 11.07 0.179 24. CR ( 1) C 16 /107. RY*( 2) C 13 0.91 11.00 0.089 24. CR ( 1) C 16 /143. RY*( 2) N 17 1.38 10.99 0.110 24. CR ( 1) C 16 /186. BD*( 1) C 16 - N 17 0.63 11.00 0.075 25. CR ( 1) N 17 /128. RY*( 1) C 16 6.81 14.72 0.284 25. CR ( 1) N 17 /184. BD*( 1) C 13 - C 16 4.39 14.50 0.227 26. CR ( 1) N 18 / 30. RY*( 3) C 1 0.70 15.47 0.093 26. CR ( 1) N 18 / 56. RY*( 3) C 5 0.67 15.52 0.091 26. CR ( 1) N 18 / 82. RY*( 3) C 9 0.70 15.47 0.093 27. LP ( 1) N 17 /128. RY*( 1) C 16 17.40 1.16 0.127 27. LP ( 1) N 17 /132. RY*( 5) C 16 1.08 1.69 0.038 27. LP ( 1) N 17 /184. BD*( 1) C 13 - C 16 13.47 0.93 0.100 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C5H11N2) 1. BD ( 1) C 1 - H 2 1.98924 -0.72493 185(v) 2. BD ( 1) C 1 - H 3 1.99037 -0.72561 181(v) 3. BD ( 1) C 1 - H 4 1.98962 -0.72387 177(v) 4. BD ( 1) C 1 - N 18 1.98611 -0.91984 175(v),106(v),179(v),183(v) 80(v),55(v),177(g),181(g) 5. BD ( 1) C 5 - H 6 1.98937 -0.72892 185(v),158(v) 6. BD ( 1) C 5 - H 7 1.99048 -0.73040 173(v) 7. BD ( 1) C 5 - H 8 1.99047 -0.73040 181(v) 8. BD ( 1) C 5 - N 18 1.98524 -0.92196 184(v),172(v),178(v),107(v) 81(v),29(v),185(g),173(g) 181(g) 9. BD ( 1) C 9 - H 10 1.98961 -0.72387 177(v) 10. BD ( 1) C 9 - H 11 1.99038 -0.72562 173(v) 11. BD ( 1) C 9 - H 12 1.98924 -0.72488 185(v) 12. BD ( 1) C 9 - N 18 1.98612 -0.91986 176(v),106(v),171(v),182(v) 28(v),55(v),177(g),173(g) 13. BD ( 1) C 13 - H 14 1.96853 -0.74360 187(v),186(v),181(v),188(v) 129(v),184(g),156(v) 14. BD ( 1) C 13 - H 15 1.96856 -0.74363 187(v),186(v),173(v),188(v) 129(v),184(g),156(v) 15. BD ( 1) C 13 - C 16 1.98954 -0.92028 186(g),142(v),177(v),183(g) 182(g) 16. BD ( 1) C 13 - N 18 1.97963 -0.92521 186(v),188(v),54(v),174(v) 170(v),180(v),81(v),29(v) 130(v) 17. BD ( 1) C 16 - N 17 1.99600 -1.22241 184(g),128(g),108(v) 18. BD ( 2) C 16 - N 17 1.98642 -0.51521 183(v),182(v) 19. BD ( 3) C 16 - N 17 1.96909 -0.51584 185(v),183(v),182(v) 20. CR ( 1) C 1 1.99951 -10.30327 50(v) 21. CR ( 1) C 5 1.99952 -10.30868 22. CR ( 1) C 9 1.99951 -10.30326 94(v) 23. CR ( 1) C 13 1.99916 -10.34507 186(v),128(v),167(v) 24. CR ( 1) C 16 1.99939 -10.27820 143(v),107(v),186(g) 25. CR ( 1) N 17 1.99965 -14.25703 128(v),184(v) 26. CR ( 1) N 18 1.99954 -14.49969 82(v),30(v),56(v) 27. LP ( 1) N 17 1.96579 -0.69105 128(v),184(v),132(v) 28. RY*( 1) C 1 0.00235 0.72028 29. RY*( 2) C 1 0.00214 0.72505 30. RY*( 3) C 1 0.00151 0.97224 31. RY*( 4) C 1 0.00037 0.60113 32. RY*( 5) C 1 0.00008 0.54953 33. RY*( 6) C 1 0.00004 0.57718 34. RY*( 7) C 1 0.00004 0.86726 35. RY*( 8) C 1 0.00001 0.68015 36. RY*( 9) C 1 0.00001 1.44030 37. RY*( 10) C 1 0.00001 1.82454 38. RY*( 11) C 1 0.00002 1.86477 39. RY*( 12) C 1 0.00001 2.02722 40. RY*( 13) C 1 0.00000 1.69858 41. RY*( 14) C 1 0.00000 3.69974 42. RY*( 1) H 2 0.00035 0.61040 43. RY*( 2) H 2 0.00005 2.17373 44. RY*( 3) H 2 0.00005 2.16288 45. RY*( 4) H 2 0.00001 2.77545 46. RY*( 1) H 3 0.00037 0.61893 47. RY*( 2) H 3 0.00006 2.16403 48. RY*( 3) H 3 0.00004 2.16029 49. RY*( 4) H 3 0.00001 2.78668 50. RY*( 1) H 4 0.00048 0.62200 51. RY*( 2) H 4 0.00006 2.17448 52. RY*( 3) H 4 0.00004 2.20173 53. RY*( 4) H 4 0.00001 2.77148 54. RY*( 1) C 5 0.00246 0.71021 55. RY*( 2) C 5 0.00230 0.73476 56. RY*( 3) C 5 0.00155 1.01890 57. RY*( 4) C 5 0.00036 0.56641 58. RY*( 5) C 5 0.00008 0.53851 59. RY*( 6) C 5 0.00004 0.45742 60. RY*( 7) C 5 0.00002 0.44043 61. RY*( 8) C 5 0.00001 2.18685 62. RY*( 9) C 5 0.00001 0.15518 63. RY*( 10) C 5 0.00002 1.82970 64. RY*( 11) C 5 0.00001 1.49340 65. RY*( 12) C 5 0.00001 2.09279 66. RY*( 13) C 5 0.00000 3.98863 67. RY*( 14) C 5 0.00001 1.99983 68. RY*( 1) H 6 0.00034 0.61959 69. RY*( 2) H 6 0.00006 2.16159 70. RY*( 3) H 6 0.00004 2.15935 71. RY*( 4) H 6 0.00001 2.77211 72. RY*( 1) H 7 0.00038 0.60734 73. RY*( 2) H 7 0.00006 2.16065 74. RY*( 3) H 7 0.00004 2.15816 75. RY*( 4) H 7 0.00001 2.77459 76. RY*( 1) H 8 0.00038 0.60751 77. RY*( 2) H 8 0.00006 2.16060 78. RY*( 3) H 8 0.00004 2.15811 79. RY*( 4) H 8 0.00001 2.77459 80. RY*( 1) C 9 0.00235 0.72037 81. RY*( 2) C 9 0.00214 0.72462 82. RY*( 3) C 9 0.00151 0.97189 83. RY*( 4) C 9 0.00037 0.60149 84. RY*( 5) C 9 0.00008 0.54894 85. RY*( 6) C 9 0.00004 0.59729 86. RY*( 7) C 9 0.00004 0.85015 87. RY*( 8) C 9 0.00001 1.44444 88. RY*( 9) C 9 0.00001 0.39695 89. RY*( 10) C 9 0.00002 1.84343 90. RY*( 11) C 9 0.00000 3.99791 91. RY*( 12) C 9 0.00001 2.02616 92. RY*( 13) C 9 0.00000 1.71371 93. RY*( 14) C 9 0.00001 1.81063 94. RY*( 1) H 10 0.00048 0.62202 95. RY*( 2) H 10 0.00006 2.17440 96. RY*( 3) H 10 0.00004 2.20196 97. RY*( 4) H 10 0.00001 2.77147 98. RY*( 1) H 11 0.00037 0.61891 99. RY*( 2) H 11 0.00006 2.16400 100. RY*( 3) H 11 0.00004 2.16029 101. RY*( 4) H 11 0.00001 2.78660 102. RY*( 1) H 12 0.00035 0.61068 103. RY*( 2) H 12 0.00005 2.17372 104. RY*( 3) H 12 0.00005 2.16266 105. RY*( 4) H 12 0.00001 2.77545 106. RY*( 1) C 13 0.00339 0.88500 107. RY*( 2) C 13 0.00259 0.72171 108. RY*( 3) C 13 0.00155 1.18131 109. RY*( 4) C 13 0.00098 0.63763 110. RY*( 5) C 13 0.00074 1.24051 111. RY*( 6) C 13 0.00041 1.74012 112. RY*( 7) C 13 0.00020 0.86190 113. RY*( 8) C 13 0.00014 1.13107 114. RY*( 9) C 13 0.00004 1.25669 115. RY*( 10) C 13 0.00004 1.19973 116. RY*( 11) C 13 0.00002 0.30507 117. RY*( 12) C 13 0.00001 1.97728 118. RY*( 13) C 13 0.00001 2.18858 119. RY*( 14) C 13 0.00000 2.76852 120. RY*( 1) H 14 0.00086 0.61752 121. RY*( 2) H 14 0.00006 2.20470 122. RY*( 3) H 14 0.00004 2.16725 123. RY*( 4) H 14 0.00001 2.78806 124. RY*( 1) H 15 0.00086 0.61730 125. RY*( 2) H 15 0.00006 2.20488 126. RY*( 3) H 15 0.00004 2.16733 127. RY*( 4) H 15 0.00001 2.78808 128. RY*( 1) C 16 0.01942 0.46576 129. RY*( 2) C 16 0.00260 0.69592 130. RY*( 3) C 16 0.00170 0.71314 131. RY*( 4) C 16 0.00085 1.16484 132. RY*( 5) C 16 0.00020 0.99476 133. RY*( 6) C 16 0.00008 3.13647 134. RY*( 7) C 16 0.00003 1.64640 135. RY*( 8) C 16 0.00003 2.29762 136. RY*( 9) C 16 0.00001 0.27595 137. RY*( 10) C 16 0.00001 2.05035 138. RY*( 11) C 16 0.00001 1.80689 139. RY*( 12) C 16 0.00001 0.28229 140. RY*( 13) C 16 0.00001 0.53706 141. RY*( 14) C 16 0.00000 1.65548 142. RY*( 1) N 17 0.00190 1.46963 143. RY*( 2) N 17 0.00024 0.71450 144. RY*( 3) N 17 0.00007 0.62164 145. RY*( 4) N 17 0.00002 0.85691 146. RY*( 5) N 17 0.00001 0.58271 147. RY*( 6) N 17 0.00001 0.65474 148. RY*( 7) N 17 0.00001 0.44857 149. RY*( 8) N 17 0.00000 3.91438 150. RY*( 9) N 17 0.00000 0.45955 151. RY*( 10) N 17 0.00001 1.87337 152. RY*( 11) N 17 0.00000 1.60447 153. RY*( 12) N 17 0.00000 1.60588 154. RY*( 13) N 17 0.00001 1.63437 155. RY*( 14) N 17 0.00000 1.74421 156. RY*( 1) N 18 0.00355 1.23948 157. RY*( 2) N 18 0.00270 0.51237 158. RY*( 3) N 18 0.00239 0.67519 159. RY*( 4) N 18 0.00204 0.53776 160. RY*( 5) N 18 0.00068 1.67866 161. RY*( 6) N 18 0.00066 1.68680 162. RY*( 7) N 18 0.00058 1.20844 163. RY*( 8) N 18 0.00036 1.37745 164. RY*( 9) N 18 0.00031 1.62408 165. RY*( 10) N 18 0.00020 1.29701 166. RY*( 11) N 18 0.00019 1.59931 167. RY*( 12) N 18 0.00017 0.84447 168. RY*( 13) N 18 0.00003 1.80070 169. RY*( 14) N 18 0.00001 2.44054 170. BD*( 1) C 1 - H 2 0.00392 0.26070 171. BD*( 1) C 1 - H 3 0.00425 0.25795 172. BD*( 1) C 1 - H 4 0.00509 0.26841 173. BD*( 1) C 1 - N 18 0.01761 0.03808 174. BD*( 1) C 5 - H 6 0.00386 0.25864 175. BD*( 1) C 5 - H 7 0.00453 0.25445 176. BD*( 1) C 5 - H 8 0.00453 0.25443 177. BD*( 1) C 5 - N 18 0.01587 0.03648 178. BD*( 1) C 9 - H 10 0.00509 0.26847 179. BD*( 1) C 9 - H 11 0.00425 0.25806 180. BD*( 1) C 9 - H 12 0.00391 0.26061 181. BD*( 1) C 9 - N 18 0.01762 0.03807 182. BD*( 1) C 13 - H 14 0.01244 0.24260 183. BD*( 1) C 13 - H 15 0.01244 0.24271 184. BD*( 1) C 13 - C 16 0.02382 0.23940 185. BD*( 1) C 13 - N 18 0.04256 0.01457 186. BD*( 1) C 16 - N 17 0.01034 0.72143 187. BD*( 2) C 16 - N 17 0.02877 -0.07401 188. BD*( 3) C 16 - N 17 0.01532 -0.07440 ------------------------------- Total Lewis 53.68609 ( 99.4187%) Valence non-Lewis 0.23623 ( 0.4375%) Rydberg non-Lewis 0.07768 ( 0.1439%) ------------------------------- Total unit 1 54.00000 (100.0000%) Charge unit 1 1.00000 1\1\GINC-CX1-15-36-1\SP\RB3LYP\6-31+G(d,p)\C5H11N2(1+)\SCAN-USER-1\22- Nov-2012\0\\# rb3lyp/6-31+g(d,p) pop=(nbo,full) geom=connectivity\\[N( CH3)3(CHCN)]+_MO\\1,1\C,0,0.32153302,2.70612121,-1.2595271\H,0,-0.0819 7401,2.18571117,-2.12803316\H,0,-0.03632,3.73623429,-1.24000609\H,0,1. 41099711,2.68507621,-1.2811581\C,0,-1.67567513,2.01636315,0.022115\H,0 ,-2.04798216,1.50381711,-0.86476107\H,0,-2.01820515,1.50157912,0.92045 507\H,0,-2.01784816,3.05186124,0.02453\C,0,0.32181202,0.56144004,-0.02 156\H,0,1.41129411,0.55375404,-0.048395\H,0,-0.037816,0.061748,0.87870 207\H,0,-0.07953001,0.07018101,-0.90792107\C,0,0.34281203,2.71606321,1 .2334541\H,0,-0.056755,3.73400729,1.21759209\H,0,-0.057333,2.19453317, 2.10749816\C,0,1.80242314,2.74892021,1.2904951\N,0,2.96133723,2.769913 21,1.3268661\N,0,-0.16361301,1.99602115,-0.012913\\Version=EM64L-G09Re vC.01\State=1-A\HF=-306.3985838\RMSD=5.154e-09\Dipole=-2.2192632,-0.38 22102,-0.6618056\Quadrupole=-3.4982977,1.6204798,1.8778179,-0.8638815, -1.4974616,0.2265618\PG=C01 [X(C5H11N2)]\\@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 3 minutes 25.6 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 22 14:32:09 2012.