Entering Gaussian System, Link 0=g09 Input=/work/rf614/BMIM_Cl/BMIM_Cl/6311plgdp/gd3bj/charges/saveNBOs/BMIM_Cl_top_saveNBOs_tight_B3LYP_6311plgdp_gd3bj.com Output=/work/rf614/BMIM_Cl/BMIM_Cl/6311plgdp/gd3bj/charges/saveNBOs/BMIM_Cl_top_saveNBOs_tight_B3LYP_6311plgdp_gd3bj.log Initial command: /apps/gaussian/g09_b01_nbo/g09/l1.exe /tmp/pbs.2048279.cx1b/Gau-880.inp -scrdir=/tmp/pbs.2048279.cx1b/ Entering Link 1 = /apps/gaussian/g09_b01_nbo/g09/l1.exe PID= 881. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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-G09RevB.01 12-Aug-2010 5-May-2016 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=14400MB %chk=BMIM_Cl_top_saveNBOs_tight_B3LYP_6311plgdp_gd3bj.chk ---------------------------------------------------------------------- # b3lyp/6-311+g(d,p) geom=connectivity pop=(full,nbo,savenbos) int=ult rafine scf=conver=9 ---------------------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=3,28=1,73=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.81719 -1.76458 -0.67072 C -2.09395 -1.36223 -0.88912 N -2.40035 -0.41878 0.08068 C -1.30104 -0.19887 0.81918 N -0.34896 -1.05726 0.42862 H -0.20859 -2.4862 -1.18509 H -2.80963 -1.663 -1.63324 H -1.23767 0.46018 1.66264 C -3.5464 0.48662 0.06631 H -4.32094 0.05974 -0.5682 H -3.93431 0.60567 1.07767 H -3.20397 1.45156 -0.31671 C 1.04315 -1.01603 0.89362 H 1.04551 -0.43282 1.81545 H 1.3495 -2.03643 1.13962 C 1.96781 -0.37491 -0.14057 H 1.99805 -1.00179 -1.0396 H 1.53556 0.58886 -0.42549 C 3.38373 -0.18948 0.40748 H 3.34044 0.45323 1.29418 H 3.78849 -1.15374 0.74105 C 4.32478 0.43424 -0.62483 H 5.3273 0.57673 -0.21348 H 4.41406 -0.20149 -1.51112 H 3.95085 1.40847 -0.95004 Cl -0.56205 2.21263 -0.15417 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.817189 -1.764579 -0.670723 2 6 0 -2.093947 -1.362227 -0.889118 3 7 0 -2.400351 -0.418784 0.080682 4 6 0 -1.301035 -0.198866 0.819176 5 7 0 -0.348963 -1.057258 0.428623 6 1 0 -0.208587 -2.486203 -1.185089 7 1 0 -2.809627 -1.663003 -1.633244 8 1 0 -1.237674 0.460178 1.662637 9 6 0 -3.546400 0.486621 0.066307 10 1 0 -4.320938 0.059744 -0.568196 11 1 0 -3.934310 0.605665 1.077668 12 1 0 -3.203969 1.451555 -0.316709 13 6 0 1.043149 -1.016028 0.893622 14 1 0 1.045505 -0.432822 1.815449 15 1 0 1.349503 -2.036431 1.139623 16 6 0 1.967810 -0.374906 -0.140567 17 1 0 1.998052 -1.001794 -1.039595 18 1 0 1.535559 0.588857 -0.425485 19 6 0 3.383728 -0.189482 0.407482 20 1 0 3.340440 0.453230 1.294181 21 1 0 3.788485 -1.153737 0.741047 22 6 0 4.324784 0.434241 -0.624833 23 1 0 5.327297 0.576731 -0.213480 24 1 0 4.414055 -0.201489 -1.511122 25 1 0 3.950852 1.408466 -0.950041 26 17 0 -0.562050 2.212630 -0.154167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356353 0.000000 3 N 2.209565 1.387256 0.000000 4 C 2.214805 2.213682 1.342473 0.000000 5 N 1.388560 2.207808 2.176443 1.340078 0.000000 6 H 1.075040 2.214837 3.268062 3.231475 2.160013 7 H 2.215079 1.075355 2.157112 3.230156 3.266970 8 H 3.251295 3.250510 2.151040 1.072278 2.148304 9 C 3.613822 2.537853 1.460614 2.465435 3.569095 10 H 3.951572 2.661669 2.082951 3.333391 4.244753 11 H 4.288516 3.335833 2.096785 2.765543 4.005157 12 H 4.020642 3.078501 2.074100 2.763201 3.873077 13 C 2.543297 3.624829 3.588212 2.483645 1.468298 14 H 3.379979 4.246721 3.857919 2.559989 2.063431 15 H 2.836514 4.053109 4.218950 3.241093 2.085447 16 C 3.157289 4.246528 4.373981 3.411370 2.481334 17 H 2.939981 4.110597 4.576120 3.870878 2.768974 18 H 3.336799 4.146685 4.094256 3.196241 2.643978 19 C 4.614235 5.749907 5.797840 4.702827 3.832292 20 H 5.105429 6.131496 5.932088 4.711067 4.079517 21 H 4.855765 6.107693 6.267211 5.178909 4.150349 22 C 5.592567 6.670626 6.815632 5.842587 5.017793 23 H 6.591321 7.700059 7.797059 6.752978 5.941561 24 H 5.524078 6.639901 7.001227 6.171916 5.213568 25 H 5.734148 6.649816 6.688723 5.770265 5.144795 26 Cl 4.018721 3.958088 3.218516 2.703481 3.328245 6 7 8 9 10 6 H 0.000000 7 H 2.764762 0.000000 8 H 4.224893 4.223951 0.000000 9 C 4.641624 2.837638 2.806989 0.000000 10 H 4.875842 2.527102 3.826680 1.088452 0.000000 11 H 5.344224 3.709557 2.763187 1.089723 1.776620 12 H 5.023180 3.404298 2.960904 1.093187 1.802222 13 C 2.837128 4.652689 2.823601 4.899629 5.662828 14 H 3.846082 5.316848 2.456360 4.999046 5.892631 15 H 2.834471 5.012644 3.633192 5.611387 6.282077 16 C 3.207071 5.168286 3.771477 5.584938 6.318239 17 H 2.663437 4.889110 4.461989 5.846310 6.424851 18 H 3.615942 5.040853 3.473850 5.106723 5.882082 19 C 4.551476 6.685318 4.832683 6.971384 7.770196 20 H 5.232842 7.132432 4.592922 6.995524 7.894301 21 H 4.632715 7.030767 5.358761 7.546296 8.303577 22 C 5.421654 7.504342 6.014493 7.901643 8.654014 23 H 6.400906 8.558135 6.828781 8.878564 9.668585 24 H 5.166724 7.371060 6.515565 8.144361 8.789622 25 H 5.703037 7.456860 5.886097 7.621781 8.389718 26 Cl 4.823564 4.718029 2.613108 3.454571 4.351503 11 12 13 14 15 11 H 0.000000 12 H 1.786957 0.000000 13 C 5.238211 5.058842 0.000000 14 H 5.140169 5.114196 1.090825 0.000000 15 H 5.907892 5.917859 1.093431 1.766555 0.000000 16 C 6.105787 5.487648 1.528261 2.163331 2.186745 17 H 6.500742 5.796767 2.156240 3.063062 2.498015 18 H 5.672673 4.818631 2.134986 2.511128 3.062077 19 C 7.391555 6.827533 2.529391 2.740232 2.843470 20 H 7.279567 6.813289 2.756213 2.514664 3.191572 21 H 7.927823 7.536631 2.753019 3.032820 2.624242 22 C 8.434485 7.603420 3.895910 4.178570 4.250861 23 H 9.351217 8.576624 4.702816 4.844532 4.947964 24 H 8.777729 7.886283 4.220104 4.739907 4.448027 25 H 8.181190 7.182926 4.210938 4.413538 4.795939 26 Cl 3.933433 2.754159 3.754831 3.669065 4.835540 16 17 18 19 20 16 C 0.000000 17 H 1.096428 0.000000 18 H 1.094010 1.766692 0.000000 19 C 1.529563 2.161939 2.171491 0.000000 20 H 2.151377 3.060329 2.496646 1.095987 0.000000 21 H 2.167644 2.529708 3.077841 1.097671 1.757568 22 C 2.538614 2.765485 2.800611 1.529801 2.156828 23 H 3.492432 3.775987 3.797680 2.179481 2.497177 24 H 2.809379 2.588416 3.176318 2.177788 3.074253 25 H 2.787135 3.103353 2.603950 2.172081 2.514281 26 Cl 3.618801 4.203644 2.666499 4.653467 4.519140 21 22 23 24 25 21 H 0.000000 22 C 2.162156 0.000000 23 H 2.504712 1.092953 0.000000 24 H 2.523961 1.094363 1.767346 0.000000 25 H 3.074252 1.093023 1.768871 1.766727 0.000000 26 Cl 5.573239 5.221622 6.112617 5.694815 4.652567 26 26 Cl 0.000000 Stoichiometry C8H15ClN2 Framework group C1[X(C8H15ClN2)] Deg. of freedom 72 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 -0.817189 -1.764579 -0.670723 2 6 0 -2.093947 -1.362227 -0.889118 3 7 0 -2.400351 -0.418784 0.080682 4 6 0 -1.301035 -0.198866 0.819176 5 7 0 -0.348963 -1.057258 0.428623 6 1 0 -0.208587 -2.486203 -1.185089 7 1 0 -2.809627 -1.663003 -1.633244 8 1 0 -1.237674 0.460178 1.662637 9 6 0 -3.546400 0.486621 0.066307 10 1 0 -4.320938 0.059744 -0.568196 11 1 0 -3.934310 0.605665 1.077668 12 1 0 -3.203969 1.451555 -0.316709 13 6 0 1.043149 -1.016028 0.893622 14 1 0 1.045505 -0.432822 1.815449 15 1 0 1.349503 -2.036431 1.139623 16 6 0 1.967810 -0.374906 -0.140567 17 1 0 1.998052 -1.001794 -1.039595 18 1 0 1.535559 0.588857 -0.425485 19 6 0 3.383728 -0.189482 0.407482 20 1 0 3.340440 0.453230 1.294181 21 1 0 3.788485 -1.153737 0.741047 22 6 0 4.324784 0.434241 -0.624833 23 1 0 5.327297 0.576731 -0.213480 24 1 0 4.414055 -0.201489 -1.511122 25 1 0 3.950852 1.408466 -0.950041 26 17 0 -0.562050 2.212630 -0.154167 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4312856 0.5253118 0.4248647 Standard basis: 6-311+G(d,p) (5D, 7F) There are 340 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. 340 basis functions, 533 primitive gaussians, 351 cartesian basis functions 47 alpha electrons 47 beta electrons nuclear repulsion energy 717.7705850647 Hartrees. NAtoms= 26 NActive= 26 NUniq= 26 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 340 RedAO= T NBF= 340 NBsUse= 340 1.00D-06 NBFU= 340 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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-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. SCF Done: E(RB3LYP) = -883.733657298 A.U. after 15 cycles Convg = 0.7315D-09 -V/T = 2.0034 ********************************************************************** 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) (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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.40268 -14.41172 -14.41122 -10.28650 -10.24389 Alpha occ. eigenvalues -- -10.24224 -10.23798 -10.23013 -10.17274 -10.17159 Alpha occ. eigenvalues -- -10.15776 -9.31668 -7.07559 -7.07454 -7.07442 Alpha occ. eigenvalues -- -1.08523 -0.97028 -0.82957 -0.80461 -0.77221 Alpha occ. eigenvalues -- -0.73257 -0.67679 -0.66468 -0.64904 -0.62900 Alpha occ. eigenvalues -- -0.59309 -0.57386 -0.51641 -0.50513 -0.49318 Alpha occ. eigenvalues -- -0.48566 -0.48162 -0.46939 -0.46019 -0.43191 Alpha occ. eigenvalues -- -0.42891 -0.42371 -0.39566 -0.36994 -0.36135 Alpha occ. eigenvalues -- -0.34557 -0.33550 -0.31560 -0.29038 -0.20506 Alpha occ. eigenvalues -- -0.20303 -0.19973 Alpha virt. eigenvalues -- -0.03139 -0.01691 -0.00898 -0.00089 0.00737 Alpha virt. eigenvalues -- 0.01506 0.02288 0.02626 0.03071 0.04073 Alpha virt. eigenvalues -- 0.04641 0.05314 0.05616 0.06254 0.06772 Alpha virt. eigenvalues -- 0.06884 0.07883 0.08359 0.09098 0.09427 Alpha virt. eigenvalues -- 0.10010 0.10391 0.10480 0.11900 0.12193 Alpha virt. eigenvalues -- 0.12560 0.13488 0.14492 0.14703 0.14899 Alpha virt. eigenvalues -- 0.15253 0.15649 0.16484 0.16563 0.16876 Alpha virt. eigenvalues -- 0.17123 0.17269 0.17613 0.18332 0.18757 Alpha virt. eigenvalues -- 0.19258 0.19607 0.20151 0.20260 0.21218 Alpha virt. eigenvalues -- 0.21713 0.21939 0.21989 0.22696 0.23305 Alpha virt. eigenvalues -- 0.23648 0.24452 0.24899 0.25533 0.26010 Alpha virt. eigenvalues -- 0.26150 0.26437 0.27594 0.28086 0.28487 Alpha virt. eigenvalues -- 0.29283 0.30062 0.31436 0.32715 0.33058 Alpha virt. eigenvalues -- 0.34664 0.36019 0.37481 0.38380 0.39963 Alpha virt. eigenvalues -- 0.40899 0.41405 0.42669 0.43371 0.44403 Alpha virt. eigenvalues -- 0.44719 0.46815 0.49267 0.49955 0.51092 Alpha virt. eigenvalues -- 0.52281 0.53158 0.54466 0.55413 0.56435 Alpha virt. eigenvalues -- 0.57951 0.58384 0.58746 0.59425 0.59943 Alpha virt. eigenvalues -- 0.61418 0.62302 0.62723 0.63378 0.64139 Alpha virt. 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0.44025 233 3S 0.03543 234 4PX 0.00627 235 4PY 0.01295 236 4PZ 0.00496 237 19 C 1S 1.10319 238 2S 0.88573 239 2PX 0.21041 240 2PY 0.21981 241 2PZ 0.21641 242 3S 0.74946 243 3PX 0.50141 244 3PY 0.50795 245 3PZ 0.50586 246 4S 0.45501 247 4PX 0.22279 248 4PY 0.31417 249 4PZ 0.30326 250 5S 0.11055 251 5PX 0.02286 252 5PY -0.01047 253 5PZ -0.03448 254 6D 0 0.01016 255 6D+1 0.01140 256 6D-1 0.01407 257 6D+2 0.01341 258 6D-2 0.01091 259 20 H 1S 0.27855 260 2S 0.47765 261 3S 0.07270 262 4PX 0.00445 263 4PY 0.00758 264 4PZ 0.01003 265 21 H 1S 0.27906 266 2S 0.48373 267 3S 0.08648 268 4PX 0.00571 269 4PY 0.01065 270 4PZ 0.00551 271 22 C 1S 1.10315 272 2S 0.88563 273 2PX 0.21825 274 2PY 0.22124 275 2PZ 0.21546 276 3S 0.74648 277 3PX 0.50464 278 3PY 0.50867 279 3PZ 0.50139 280 4S 0.46923 281 4PX 0.29916 282 4PY 0.31763 283 4PZ 0.28290 284 5S 0.22573 285 5PX 0.02190 286 5PY 0.00862 287 5PZ 0.00322 288 6D 0 0.00787 289 6D+1 0.00870 290 6D-1 0.01192 291 6D+2 0.01128 292 6D-2 0.00558 293 23 H 1S 0.27732 294 2S 0.47704 295 3S 0.08552 296 4PX 0.01166 297 4PY 0.00536 298 4PZ 0.00581 299 24 H 1S 0.27717 300 2S 0.48151 301 3S 0.08854 302 4PX 0.00504 303 4PY 0.00735 304 4PZ 0.01032 305 25 H 1S 0.27633 306 2S 0.47177 307 3S 0.07168 308 4PX 0.00564 309 4PY 0.01142 310 4PZ 0.00571 311 26 Cl 1S 0.77723 312 2S 1.18779 313 3S 0.89161 314 4S 1.09250 315 5S 0.99394 316 6S 1.05461 317 7S -0.06377 318 7PX -0.02710 319 7PY 0.01543 320 7PZ -0.01270 321 8PX 1.54595 322 8PY 1.54649 323 8PZ 1.54589 324 9PX 0.42404 325 9PY 0.42308 326 9PZ 0.42419 327 10PX 0.36788 328 10PY 0.36077 329 10PZ 0.36777 330 11PX 0.96556 331 11PY 0.95566 332 11PZ 0.97223 333 12PX 0.64945 334 12PY 0.57267 335 12PZ 0.63634 336 13D 0 0.00018 337 13D+1 0.00005 338 13D-1 0.00035 339 13D+2 0.00045 340 13D-2 0.00035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.812060 -0.038360 0.112552 -0.359165 0.080235 0.454562 2 C -0.038360 5.830878 0.211179 -0.282997 0.102920 -0.063588 3 N 0.112552 0.211179 6.573259 0.110661 -0.113923 0.028878 4 C -0.359165 -0.282997 0.110661 7.164245 0.208296 0.013217 5 N 0.080235 0.102920 -0.113923 0.208296 6.679815 -0.061420 6 H 0.454562 -0.063588 0.028878 0.013217 -0.061420 0.495205 7 H -0.050163 0.443109 -0.063048 0.018846 0.023524 -0.002844 8 H -0.000511 0.022629 -0.027618 0.414063 -0.035494 -0.000067 9 C 0.044396 -0.145060 0.202035 -0.062663 -0.016480 0.002061 10 H 0.030820 -0.032808 -0.064656 0.033741 -0.012156 0.000036 11 H -0.010157 0.015587 -0.030718 -0.011212 0.001738 0.000012 12 H 0.006421 -0.009561 -0.015470 -0.042456 0.009539 0.000004 13 C -0.133154 0.075185 -0.068060 -0.968196 0.078266 -0.042976 14 H 0.012257 -0.013150 0.013598 0.011093 -0.063969 0.000313 15 H -0.009557 0.003275 -0.008352 0.032145 -0.029819 -0.000022 16 C 0.072423 -0.082463 0.059205 0.492657 -0.005216 0.030822 17 H 0.034945 -0.014724 0.003257 -0.022353 -0.034178 0.000146 18 H 0.010563 0.003430 -0.002109 -0.014715 0.017704 -0.000136 19 C -0.084678 0.040303 -0.000848 -0.054507 0.000166 -0.000518 20 H -0.001981 -0.000554 0.000241 -0.004127 -0.004005 -0.000005 21 H 0.006775 0.000027 -0.000044 0.001311 0.000852 0.000024 22 C 0.006934 -0.007896 0.001747 -0.012358 -0.005434 0.000846 23 H 0.000006 -0.000007 -0.000002 0.000350 0.000224 0.000000 24 H -0.000674 -0.000001 0.000006 0.000399 0.000151 -0.000004 25 H 0.000984 0.000074 0.000013 -0.001272 -0.000465 0.000002 26 Cl 0.098839 0.058146 0.054282 -0.482569 0.002032 -0.000679 7 8 9 10 11 12 1 C -0.050163 -0.000511 0.044396 0.030820 -0.010157 0.006421 2 C 0.443109 0.022629 -0.145060 -0.032808 0.015587 -0.009561 3 N -0.063048 -0.027618 0.202035 -0.064656 -0.030718 -0.015470 4 C 0.018846 0.414063 -0.062663 0.033741 -0.011212 -0.042456 5 N 0.023524 -0.035494 -0.016480 -0.012156 0.001738 0.009539 6 H -0.002844 -0.000067 0.002061 0.000036 0.000012 0.000004 7 H 0.494861 -0.000059 -0.013345 0.001103 0.000307 -0.000293 8 H -0.000059 0.452227 0.000889 -0.000188 0.001433 -0.000202 9 C -0.013345 0.000889 5.091998 0.407496 0.399928 0.418161 10 H 0.001103 -0.000188 0.407496 0.550522 -0.025568 -0.019940 11 H 0.000307 0.001433 0.399928 -0.025568 0.526161 -0.027817 12 H -0.000293 -0.000202 0.418161 -0.019940 -0.027817 0.413963 13 C 0.001511 -0.028088 -0.087937 -0.003002 0.003425 0.000377 14 H 0.000014 0.003871 0.003915 0.000007 -0.000033 0.000014 15 H 0.000012 -0.000239 -0.000698 -0.000002 -0.000010 0.000007 16 C -0.001012 0.008566 0.045299 0.000637 -0.000605 -0.000211 17 H 0.000006 0.000000 -0.000121 0.000000 0.000000 0.000003 18 H -0.000008 0.000040 -0.000790 -0.000003 0.000001 0.000032 19 C -0.000100 0.000424 -0.003187 -0.000046 0.000151 -0.000260 20 H 0.000000 0.000028 -0.000074 0.000000 0.000000 0.000000 21 H 0.000000 -0.000008 0.000044 0.000000 0.000000 0.000000 22 C -0.000009 0.000188 0.000192 0.000002 -0.000003 0.000023 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.000000 0.000000 -0.000001 0.000000 0.000000 0.000000 25 H 0.000000 0.000000 0.000015 0.000000 0.000000 0.000000 26 Cl -0.000647 -0.031278 0.003862 -0.001903 -0.002836 0.025365 13 14 15 16 17 18 1 C -0.133154 0.012257 -0.009557 0.072423 0.034945 0.010563 2 C 0.075185 -0.013150 0.003275 -0.082463 -0.014724 0.003430 3 N -0.068060 0.013598 -0.008352 0.059205 0.003257 -0.002109 4 C -0.968196 0.011093 0.032145 0.492657 -0.022353 -0.014715 5 N 0.078266 -0.063969 -0.029819 -0.005216 -0.034178 0.017704 6 H -0.042976 0.000313 -0.000022 0.030822 0.000146 -0.000136 7 H 0.001511 0.000014 0.000012 -0.001012 0.000006 -0.000008 8 H -0.028088 0.003871 -0.000239 0.008566 0.000000 0.000040 9 C -0.087937 0.003915 -0.000698 0.045299 -0.000121 -0.000790 10 H -0.003002 0.000007 -0.000002 0.000637 0.000000 -0.000003 11 H 0.003425 -0.000033 -0.000010 -0.000605 0.000000 0.000001 12 H 0.000377 0.000014 0.000007 -0.000211 0.000003 0.000032 13 C 9.032527 0.385990 0.360887 -2.985702 -0.016729 -0.042100 14 H 0.385990 0.530494 -0.035983 -0.018198 0.007637 -0.005213 15 H 0.360887 -0.035983 0.533493 0.027546 -0.010212 0.004413 16 C -2.985702 -0.018198 0.027546 8.474388 0.430055 0.462623 17 H -0.016729 0.007637 -0.010212 0.430055 0.588720 -0.028358 18 H -0.042100 -0.005213 0.004413 0.462623 -0.028358 0.429484 19 C 0.810920 -0.002098 -0.041528 -0.967087 -0.087271 -0.064572 20 H 0.012657 0.006144 -0.001215 -0.111849 0.009175 -0.006127 21 H -0.042655 -0.001389 0.005472 0.034222 -0.008500 0.006328 22 C -0.179233 0.002635 0.001523 0.148465 0.020228 -0.011044 23 H 0.001002 -0.000018 -0.000007 0.049642 -0.000100 -0.000125 24 H -0.000537 0.000073 0.000005 -0.041648 0.004937 -0.000516 25 H 0.002340 -0.000052 0.000012 -0.028703 -0.000836 0.003820 26 Cl 0.374067 -0.004140 -0.003416 -0.269082 0.005093 0.009620 19 20 21 22 23 24 1 C -0.084678 -0.001981 0.006775 0.006934 0.000006 -0.000674 2 C 0.040303 -0.000554 0.000027 -0.007896 -0.000007 -0.000001 3 N -0.000848 0.000241 -0.000044 0.001747 -0.000002 0.000006 4 C -0.054507 -0.004127 0.001311 -0.012358 0.000350 0.000399 5 N 0.000166 -0.004005 0.000852 -0.005434 0.000224 0.000151 6 H -0.000518 -0.000005 0.000024 0.000846 0.000000 -0.000004 7 H -0.000100 0.000000 0.000000 -0.000009 0.000000 0.000000 8 H 0.000424 0.000028 -0.000008 0.000188 0.000000 0.000000 9 C -0.003187 -0.000074 0.000044 0.000192 0.000000 -0.000001 10 H -0.000046 0.000000 0.000000 0.000002 0.000000 0.000000 11 H 0.000151 0.000000 0.000000 -0.000003 0.000000 0.000000 12 H -0.000260 0.000000 0.000000 0.000023 0.000000 0.000000 13 C 0.810920 0.012657 -0.042655 -0.179233 0.001002 -0.000537 14 H -0.002098 0.006144 -0.001389 0.002635 -0.000018 0.000073 15 H -0.041528 -0.001215 0.005472 0.001523 -0.000007 0.000005 16 C -0.967087 -0.111849 0.034222 0.148465 0.049642 -0.041648 17 H -0.087271 0.009175 -0.008500 0.020228 -0.000100 0.004937 18 H -0.064572 -0.006127 0.006328 -0.011044 -0.000125 -0.000516 19 C 6.020131 0.459393 0.380612 -0.003388 -0.069850 -0.008703 20 H 0.459393 0.562291 -0.042598 -0.023570 -0.005395 0.008158 21 H 0.380612 -0.042598 0.595482 -0.058928 -0.004916 -0.008661 22 C -0.003388 -0.023570 -0.058928 5.470644 0.393622 0.411429 23 H -0.069850 -0.005395 -0.004916 0.393622 0.551005 -0.028200 24 H -0.008703 0.008158 -0.008661 0.411429 -0.028200 0.564937 25 H -0.027380 -0.007055 0.008137 0.422908 -0.024415 -0.031297 26 Cl 0.047806 0.001429 -0.000450 -0.000865 -0.000107 0.000075 25 26 1 C 0.000984 0.098839 2 C 0.000074 0.058146 3 N 0.000013 0.054282 4 C -0.001272 -0.482569 5 N -0.000465 0.002032 6 H 0.000002 -0.000679 7 H 0.000000 -0.000647 8 H 0.000000 -0.031278 9 C 0.000015 0.003862 10 H 0.000000 -0.001903 11 H 0.000000 -0.002836 12 H 0.000000 0.025365 13 C 0.002340 0.374067 14 H -0.000052 -0.004140 15 H 0.000012 -0.003416 16 C -0.028703 -0.269082 17 H -0.000836 0.005093 18 H 0.003820 0.009620 19 C -0.027380 0.047806 20 H -0.007055 0.001429 21 H 0.008137 -0.000450 22 C 0.422908 -0.000865 23 H -0.024415 -0.000107 24 H -0.031297 0.000075 25 H 0.525652 0.000074 26 Cl 0.000074 17.786191 Mulliken atomic charges: 1 1 C -0.096373 2 C -0.115571 3 N 0.023934 4 C -0.182434 5 N 0.177097 6 H 0.146130 7 H 0.148234 8 H 0.219395 9 C -0.289934 10 H 0.135909 11 H 0.160216 12 H 0.242301 13 C -0.540784 14 H 0.166188 15 H 0.172270 16 C 0.175224 17 H 0.119181 18 H 0.227758 19 C -0.343885 20 H 0.149039 21 H 0.128864 22 C -0.578655 23 H 0.137290 24 H 0.130072 25 H 0.157444 26 Cl -0.668910 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049757 2 C 0.032664 3 N 0.023934 4 C 0.036961 5 N 0.177097 9 C 0.248492 13 C -0.202326 16 C 0.522163 19 C -0.065982 22 C -0.153849 26 Cl -0.668910 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2737.6138 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0970 Y= -8.3116 Z= 1.3006 Tot= 8.6701 Quadrupole moment (field-independent basis, Debye-Ang): XX= -59.3308 YY= -91.8436 ZZ= -73.3406 XY= 2.0645 XZ= 1.4875 YZ= 4.8915 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.5075 YY= -17.0052 ZZ= 1.4977 XY= 2.0645 XZ= 1.4875 YZ= 4.8915 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -62.3581 YYY= -53.9488 ZZZ= 6.5369 XYY= 9.1953 XXY= 2.0872 XXZ= -4.1019 XZZ= -9.5638 YZZ= -6.9085 YYZ= -4.7352 XYZ= -7.6426 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2455.9246 YYYY= -959.3045 ZZZZ= -276.3179 XXXY= -6.5278 XXXZ= 36.2874 YYYX= 13.7402 YYYZ= 17.2670 ZZZX= 1.3144 ZZZY= 14.7748 XXYY= -588.3207 XXZZ= -472.0624 YYZZ= -184.9926 XXYZ= 22.3780 YYXZ= 8.5104 ZZXY= 5.5055 N-N= 7.177705850647D+02 E-N=-3.512502418957D+03 KE= 8.807056324918D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.402683 137.005613 2 O -14.411721 22.050433 3 O -14.411219 22.050264 4 O -10.286497 15.955222 5 O -10.243887 15.952475 6 O -10.242239 15.953816 7 O -10.237983 15.958745 8 O -10.230127 15.957097 9 O -10.172742 15.957985 10 O -10.171593 15.956749 11 O -10.157763 15.956350 12 O -9.316676 21.497091 13 O -7.075585 20.544545 14 O -7.074541 20.546387 15 O -7.074420 20.546700 16 O -1.085228 1.836399 17 O -0.970283 2.024407 18 O -0.829572 1.517031 19 O -0.804612 1.589881 20 O -0.772209 1.522025 21 O -0.732569 1.569846 22 O -0.676791 1.629480 23 O -0.664684 2.833329 24 O -0.649043 1.652373 25 O -0.629000 1.588198 26 O -0.593085 1.266973 27 O -0.573864 1.313260 28 O -0.516410 1.196312 29 O -0.505133 1.365836 30 O -0.493181 1.255717 31 O -0.485660 1.508929 32 O -0.481625 1.377530 33 O -0.469390 1.354201 34 O -0.460191 1.130263 35 O -0.431911 1.183823 36 O -0.428913 1.177962 37 O -0.423707 1.135591 38 O -0.395665 1.184675 39 O -0.369943 1.112862 40 O -0.361350 1.419174 41 O -0.345573 1.192537 42 O -0.335504 1.071913 43 O -0.315602 1.678859 44 O -0.290380 1.309625 45 O -0.205063 2.145605 46 O -0.203030 2.132037 47 O -0.199734 2.186691 48 V -0.031393 1.474550 49 V -0.016910 1.183714 50 V -0.008984 0.519484 51 V -0.000885 0.480965 52 V 0.007374 0.482661 53 V 0.015064 0.363378 54 V 0.022881 0.332280 55 V 0.026262 0.414475 56 V 0.030705 0.361138 57 V 0.040735 0.471273 58 V 0.046407 0.383785 59 V 0.053144 0.363315 60 V 0.056157 0.458601 61 V 0.062540 0.473488 62 V 0.067721 0.372158 63 V 0.068836 0.304039 64 V 0.078826 0.454519 65 V 0.083587 0.366618 66 V 0.090977 0.361404 67 V 0.094275 0.445528 68 V 0.100100 0.662341 69 V 0.103912 0.327011 70 V 0.104804 0.417233 71 V 0.118997 0.513601 72 V 0.121925 0.517425 73 V 0.125596 0.444448 74 V 0.134882 0.472157 75 V 0.144920 0.603503 76 V 0.147028 0.560360 77 V 0.148985 0.641270 78 V 0.152535 0.804786 79 V 0.156487 0.547248 80 V 0.164842 0.756222 81 V 0.165628 0.843567 82 V 0.168756 0.705340 83 V 0.171228 1.046331 84 V 0.172690 0.864477 85 V 0.176130 0.839453 86 V 0.183321 0.950169 87 V 0.187569 0.920996 88 V 0.192583 0.703694 89 V 0.196075 0.968499 90 V 0.201513 0.879722 91 V 0.202600 0.710548 92 V 0.212181 0.842913 93 V 0.217126 0.802189 94 V 0.219386 0.810869 95 V 0.219893 0.771181 96 V 0.226956 0.831329 97 V 0.233050 0.999069 98 V 0.236484 0.914911 99 V 0.244520 0.828744 100 V 0.248989 1.009787 101 V 0.255331 0.927690 102 V 0.260098 1.071885 103 V 0.261500 0.917691 104 V 0.264365 0.838089 105 V 0.275939 0.784988 106 V 0.280855 0.961448 107 V 0.284869 0.963012 108 V 0.292835 0.794467 109 V 0.300616 1.270486 110 V 0.314358 0.875431 111 V 0.327150 0.902631 112 V 0.330575 0.972050 113 V 0.346637 1.165472 114 V 0.360192 0.912127 115 V 0.374806 1.544263 116 V 0.383805 1.459630 117 V 0.399635 1.507110 118 V 0.408992 1.425257 119 V 0.414047 1.049224 120 V 0.426688 1.412351 121 V 0.433711 1.278466 122 V 0.444030 1.010762 123 V 0.447192 1.091263 124 V 0.468154 1.284431 125 V 0.492673 1.208187 126 V 0.499553 1.217086 127 V 0.510921 1.485516 128 V 0.522806 1.516674 129 V 0.531579 1.334375 130 V 0.544661 1.306198 131 V 0.554127 1.662823 132 V 0.564351 1.532154 133 V 0.579515 1.639907 134 V 0.583844 1.509511 135 V 0.587463 1.774170 136 V 0.594247 1.653708 137 V 0.599432 1.861055 138 V 0.614179 1.791709 139 V 0.623024 1.910282 140 V 0.627232 1.726877 141 V 0.633783 1.900111 142 V 0.641391 1.825051 143 V 0.649874 1.925512 144 V 0.660739 2.109604 145 V 0.664146 1.960728 146 V 0.670456 1.934431 147 V 0.674341 2.035931 148 V 0.677551 1.832429 149 V 0.683364 1.754866 150 V 0.699422 1.746028 151 V 0.701043 1.738982 152 V 0.709253 1.833162 153 V 0.717828 1.910363 154 V 0.725580 1.996147 155 V 0.740124 1.958917 156 V 0.753371 1.996055 157 V 0.769600 1.886600 158 V 0.770490 1.764661 159 V 0.789493 2.244968 160 V 0.807880 1.956219 161 V 0.817514 2.251125 162 V 0.838707 2.206871 163 V 0.868903 2.157312 164 V 0.881166 2.118057 165 V 0.893053 2.343818 166 V 0.914200 2.130664 167 V 0.933310 2.182101 168 V 0.939581 2.189456 169 V 0.949818 2.174055 170 V 0.967955 2.226499 171 V 0.990389 2.323204 172 V 1.001474 2.204229 173 V 1.021702 2.266608 174 V 1.031525 2.284639 175 V 1.040897 2.489535 176 V 1.046308 2.449029 177 V 1.063509 2.522049 178 V 1.072288 2.437991 179 V 1.095174 2.163238 180 V 1.101317 2.401667 181 V 1.117528 2.481982 182 V 1.142136 2.241924 183 V 1.148461 2.123295 184 V 1.160925 2.608439 185 V 1.202203 2.316998 186 V 1.238212 2.293841 187 V 1.254284 2.078581 188 V 1.270991 2.584828 189 V 1.280361 2.473890 190 V 1.301603 2.567113 191 V 1.304627 2.734163 192 V 1.350445 2.371195 193 V 1.381833 2.433270 194 V 1.429879 2.209058 195 V 1.438626 2.465668 196 V 1.453247 2.403359 197 V 1.462907 2.126123 198 V 1.467253 2.529049 199 V 1.478575 2.413344 200 V 1.527852 2.558724 201 V 1.532099 2.554033 202 V 1.537994 2.511343 203 V 1.544094 2.409664 204 V 1.549611 2.499721 205 V 1.561505 2.524796 206 V 1.570007 2.593169 207 V 1.580329 2.599431 208 V 1.586424 2.613216 209 V 1.604534 2.626176 210 V 1.607393 2.634633 211 V 1.611864 2.562232 212 V 1.629636 2.578349 213 V 1.641535 2.846035 214 V 1.653400 2.634389 215 V 1.663503 2.687417 216 V 1.681977 2.627719 217 V 1.688898 2.703780 218 V 1.710669 2.523977 219 V 1.717785 2.682201 220 V 1.730945 2.709815 221 V 1.744001 2.599457 222 V 1.750648 2.730930 223 V 1.767565 2.849323 224 V 1.776481 2.984843 225 V 1.787604 2.862621 226 V 1.800737 2.855635 227 V 1.810578 3.024179 228 V 1.825557 2.900828 229 V 1.850422 3.098291 230 V 1.866757 3.093867 231 V 1.891166 2.867394 232 V 1.911174 3.110188 233 V 1.958222 3.176517 234 V 1.992264 3.084870 235 V 2.016366 3.162833 236 V 2.036912 3.245954 237 V 2.048168 3.372715 238 V 2.057207 3.320395 239 V 2.067086 3.194855 240 V 2.095636 3.301307 241 V 2.124947 3.487415 242 V 2.129199 3.299991 243 V 2.156853 3.542866 244 V 2.171252 3.482945 245 V 2.192496 3.258700 246 V 2.226335 3.939054 247 V 2.240826 3.720991 248 V 2.259532 3.740195 249 V 2.261638 3.603498 250 V 2.329013 4.209417 251 V 2.342969 4.071253 252 V 2.354374 4.007409 253 V 2.357321 4.270096 254 V 2.397208 7.984554 255 V 2.404488 4.114490 256 V 2.428530 4.542760 257 V 2.430879 5.499123 258 V 2.442794 5.615750 259 V 2.450697 5.459743 260 V 2.457150 4.564673 261 V 2.466797 5.594201 262 V 2.488270 4.883107 263 V 2.506877 5.029018 264 V 2.514389 3.873981 265 V 2.533273 4.514234 266 V 2.545204 4.568598 267 V 2.549301 4.930234 268 V 2.563048 4.752865 269 V 2.567249 4.491443 270 V 2.573867 4.379475 271 V 2.589675 4.306880 272 V 2.598289 4.198403 273 V 2.606946 4.427050 274 V 2.620745 4.687259 275 V 2.634287 4.742459 276 V 2.651391 4.176031 277 V 2.660710 4.223810 278 V 2.690510 4.167397 279 V 2.701034 4.447216 280 V 2.704178 4.588931 281 V 2.728425 4.505348 282 V 2.751841 4.902395 283 V 2.769063 4.705667 284 V 2.778609 4.422539 285 V 2.788070 4.732085 286 V 2.824919 4.400423 287 V 2.843283 4.906066 288 V 2.854537 4.695627 289 V 2.881240 5.021229 290 V 2.901007 5.213319 291 V 2.911997 4.937755 292 V 2.936355 4.774775 293 V 2.949273 5.025768 294 V 2.961473 5.353782 295 V 2.998329 5.638689 296 V 3.020487 5.927306 297 V 3.033670 6.224171 298 V 3.124178 5.862193 299 V 3.191181 6.042796 300 V 3.256185 5.954148 301 V 3.395024 7.017840 302 V 3.407697 6.383999 303 V 3.550854 7.057445 304 V 3.562711 7.342556 305 V 3.601178 6.837003 306 V 3.695594 6.686877 307 V 3.714717 7.037348 308 V 3.750880 6.641174 309 V 3.787880 6.615548 310 V 3.796452 6.545253 311 V 3.814423 6.391143 312 V 3.818721 6.596574 313 V 3.828361 6.572537 314 V 3.856331 6.564187 315 V 3.884327 6.993208 316 V 3.931863 8.537775 317 V 3.958807 8.431232 318 V 4.086266 7.108512 319 V 4.106798 7.011298 320 V 4.208180 7.459929 321 V 4.330684 7.553367 322 V 4.709069 9.482569 323 V 4.925013 9.719711 324 V 4.953231 9.530771 325 V 5.242984 9.569771 326 V 9.848639 37.238938 327 V 23.733238 60.293762 328 V 23.849894 60.303116 329 V 23.872601 60.282321 330 V 23.898813 60.351715 331 V 23.904425 60.358857 332 V 23.917935 60.352497 333 V 23.973111 60.373059 334 V 24.170511 60.469252 335 V 25.999509 44.078422 336 V 26.156705 44.421478 337 V 26.268745 44.675565 338 V 35.461674 88.988489 339 V 35.593090 89.008541 340 V 215.835939 553.036284 Total kinetic energy from orbitals= 8.807056324918D+02 *********************************** NBO 5.9 *********************************** 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 ******************************************************************************* (c) Copyright 1996-2009 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All Rights Reserved. Cite this program as: NBO 5.9. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2009); http://www.chem.wisc.edu/~nbo5 Analyzing the SCF density Job title: Title Card Required Storage needed: 579570 in NPA, 464126 in NBO ( 1887436800 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy --------------------------------------------------------- 1 C 1 s Cor( 1s) 1.99915 -10.10490 2 C 1 s Val( 2s) 0.92325 -0.20882 3 C 1 s Ryd( 3s) 0.00163 1.14250 4 C 1 s Ryd( 4s) 0.00031 3.13672 5 C 1 s Ryd( 5s) 0.00001 19.15157 6 C 1 px Val( 2p) 1.06868 -0.11658 7 C 1 px Ryd( 3p) 0.00402 1.04819 8 C 1 px Ryd( 4p) 0.00029 1.29509 9 C 1 px Ryd( 5p) 0.00017 2.59225 10 C 1 py Val( 2p) 1.07669 -0.12690 11 C 1 py Ryd( 3p) 0.00339 0.87780 12 C 1 py Ryd( 4p) 0.00041 0.92986 13 C 1 py Ryd( 5p) 0.00005 2.43270 14 C 1 pz Val( 2p) 0.94591 -0.10362 15 C 1 pz Ryd( 3p) 0.00386 0.73425 16 C 1 pz Ryd( 4p) 0.00018 0.91866 17 C 1 pz Ryd( 5p) 0.00009 2.39152 18 C 1 dxy Ryd( 3d) 0.00115 1.96005 19 C 1 dxz Ryd( 3d) 0.00080 1.95799 20 C 1 dyz Ryd( 3d) 0.00114 1.95226 21 C 1 dx2y2 Ryd( 3d) 0.00084 1.95382 22 C 1 dz2 Ryd( 3d) 0.00108 1.77962 23 C 2 s Cor( 1s) 1.99916 -10.10636 24 C 2 s Val( 2s) 0.92441 -0.20958 25 C 2 s Ryd( 3s) 0.00171 1.15238 26 C 2 s Ryd( 4s) 0.00031 2.61663 27 C 2 s Ryd( 5s) 0.00001 20.34151 28 C 2 px Val( 2p) 1.10335 -0.11870 29 C 2 px Ryd( 3p) 0.00441 1.06185 30 C 2 px Ryd( 4p) 0.00038 1.10123 31 C 2 px Ryd( 5p) 0.00014 2.67219 32 C 2 py Val( 2p) 0.96160 -0.11997 33 C 2 py Ryd( 3p) 0.00363 0.66599 34 C 2 py Ryd( 4p) 0.00035 0.73134 35 C 2 py Ryd( 5p) 0.00008 2.49695 36 C 2 pz Val( 2p) 1.01484 -0.10894 37 C 2 pz Ryd( 4p) 0.00355 0.89459 38 C 2 pz Ryd( 3p) 0.00023 0.85879 39 C 2 pz Ryd( 5p) 0.00007 2.45202 40 C 2 dxy Ryd( 3d) 0.00078 1.91279 41 C 2 dxz Ryd( 3d) 0.00125 1.99937 42 C 2 dyz Ryd( 3d) 0.00117 1.92099 43 C 2 dx2y2 Ryd( 3d) 0.00110 1.96037 44 C 2 dz2 Ryd( 3d) 0.00087 1.77920 45 N 3 s Cor( 1s) 1.99925 -14.23658 46 N 3 s Val( 2s) 1.20232 -0.56634 47 N 3 s Ryd( 3s) 0.00141 0.99017 48 N 3 s Ryd( 4s) 0.00036 1.50825 49 N 3 s Ryd( 5s) 0.00000 35.05879 50 N 3 px Val( 2p) 1.36465 -0.31067 51 N 3 px Ryd( 4p) 0.00298 1.23390 52 N 3 px Ryd( 3p) 0.00059 0.63021 53 N 3 px Ryd( 5p) 0.00003 4.40685 54 N 3 py Val( 2p) 1.40541 -0.29874 55 N 3 py Ryd( 4p) 0.00239 0.95786 56 N 3 py Ryd( 3p) 0.00054 0.61157 57 N 3 py Ryd( 5p) 0.00003 4.22567 58 N 3 pz Val( 2p) 1.39832 -0.30090 59 N 3 pz Ryd( 4p) 0.00223 0.87061 60 N 3 pz Ryd( 3p) 0.00048 0.48228 61 N 3 pz Ryd( 5p) 0.00003 4.30895 62 N 3 dxy Ryd( 3d) 0.00087 2.57890 63 N 3 dxz Ryd( 3d) 0.00108 2.53060 64 N 3 dyz Ryd( 3d) 0.00078 2.55294 65 N 3 dx2y2 Ryd( 3d) 0.00086 2.45365 66 N 3 dz2 Ryd( 3d) 0.00065 2.33230 67 C 4 s Cor( 1s) 1.99922 -10.15100 68 C 4 s Val( 2s) 0.87553 -0.20231 69 C 4 s Ryd( 3s) 0.00483 0.73033 70 C 4 s Ryd( 4s) 0.00023 4.20690 71 C 4 s Ryd( 5s) 0.00002 22.54346 72 C 4 px Val( 2p) 0.77176 -0.07235 73 C 4 px Ryd( 3p) 0.00641 0.72588 74 C 4 px Ryd( 4p) 0.00027 1.23405 75 C 4 px Ryd( 5p) 0.00016 2.50052 76 C 4 py Val( 2p) 0.94412 -0.12261 77 C 4 py Ryd( 3p) 0.00609 0.80525 78 C 4 py Ryd( 4p) 0.00062 1.01095 79 C 4 py Ryd( 5p) 0.00010 2.54609 80 C 4 pz Val( 2p) 1.04082 -0.12615 81 C 4 pz Ryd( 3p) 0.00549 0.79567 82 C 4 pz Ryd( 4p) 0.00028 1.08979 83 C 4 pz Ryd( 5p) 0.00009 2.80397 84 C 4 dxy Ryd( 3d) 0.00152 1.92818 85 C 4 dxz Ryd( 3d) 0.00135 1.96878 86 C 4 dyz Ryd( 3d) 0.00146 1.96557 87 C 4 dx2y2 Ryd( 3d) 0.00134 1.85621 88 C 4 dz2 Ryd( 3d) 0.00169 1.72802 89 N 5 s Cor( 1s) 1.99926 -14.23347 90 N 5 s Val( 2s) 1.19899 -0.56416 91 N 5 s Ryd( 4s) 0.00114 1.42276 92 N 5 s Ryd( 3s) 0.00041 1.20188 93 N 5 s Ryd( 5s) 0.00000 34.81104 94 N 5 px Val( 2p) 1.33990 -0.30777 95 N 5 px Ryd( 4p) 0.00336 1.37305 96 N 5 px Ryd( 3p) 0.00113 0.69899 97 N 5 px Ryd( 5p) 0.00003 4.54683 98 N 5 py Val( 2p) 1.42258 -0.30163 99 N 5 py Ryd( 4p) 0.00293 0.87382 100 N 5 py Ryd( 3p) 0.00051 0.54665 101 N 5 py Ryd( 5p) 0.00003 4.25369 102 N 5 pz Val( 2p) 1.40571 -0.30065 103 N 5 pz Ryd( 4p) 0.00325 0.96965 104 N 5 pz Ryd( 3p) 0.00061 0.52229 105 N 5 pz Ryd( 5p) 0.00003 4.29512 106 N 5 dxy Ryd( 3d) 0.00113 2.56752 107 N 5 dxz Ryd( 3d) 0.00087 2.52455 108 N 5 dyz Ryd( 3d) 0.00071 2.51543 109 N 5 dx2y2 Ryd( 3d) 0.00071 2.51280 110 N 5 dz2 Ryd( 3d) 0.00085 2.38428 111 H 6 s Val( 1s) 0.77049 0.00677 112 H 6 s Ryd( 2s) 0.00059 0.74945 113 H 6 s Ryd( 3s) 0.00028 1.99331 114 H 6 px Ryd( 2p) 0.00022 2.10240 115 H 6 py Ryd( 2p) 0.00036 2.12204 116 H 6 pz Ryd( 2p) 0.00024 1.97594 117 H 7 s Val( 1s) 0.77205 0.00441 118 H 7 s Ryd( 2s) 0.00043 0.53963 119 H 7 s Ryd( 3s) 0.00030 2.18251 120 H 7 px Ryd( 2p) 0.00026 2.19504 121 H 7 py Ryd( 2p) 0.00021 1.80653 122 H 7 pz Ryd( 2p) 0.00035 2.16483 123 H 8 s Val( 1s) 0.74036 0.02721 124 H 8 s Ryd( 2s) 0.00093 1.32763 125 H 8 s Ryd( 3s) 0.00011 1.57049 126 H 8 px Ryd( 2p) 0.00007 1.89904 127 H 8 py Ryd( 2p) 0.00057 2.02566 128 H 8 pz Ryd( 2p) 0.00030 2.28778 129 C 9 s Cor( 1s) 1.99933 -10.09495 130 C 9 s Val( 2s) 1.08021 -0.28453 131 C 9 s Ryd( 4s) 0.00081 0.85196 132 C 9 s Ryd( 3s) 0.00009 0.66058 133 C 9 s Ryd( 5s) 0.00000 23.29858 134 C 9 px Val( 2p) 0.96240 -0.11233 135 C 9 px Ryd( 3p) 0.00207 0.60883 136 C 9 px Ryd( 4p) 0.00008 0.88138 137 C 9 px Ryd( 5p) 0.00006 2.66917 138 C 9 py Val( 2p) 1.08778 -0.12565 139 C 9 py Ryd( 3p) 0.00211 0.57755 140 C 9 py Ryd( 4p) 0.00010 0.82033 141 C 9 py Ryd( 5p) 0.00005 2.69416 142 C 9 pz Val( 2p) 1.21667 -0.13756 143 C 9 pz Ryd( 3p) 0.00220 0.60367 144 C 9 pz Ryd( 4p) 0.00011 0.79932 145 C 9 pz Ryd( 5p) 0.00002 2.67652 146 C 9 dxy Ryd( 3d) 0.00200 1.93810 147 C 9 dxz Ryd( 3d) 0.00123 1.85436 148 C 9 dyz Ryd( 3d) 0.00104 1.78368 149 C 9 dx2y2 Ryd( 3d) 0.00085 1.77374 150 C 9 dz2 Ryd( 3d) 0.00171 1.87415 151 H 10 s Val( 1s) 0.79750 -0.00901 152 H 10 s Ryd( 2s) 0.00047 0.51839 153 H 10 s Ryd( 3s) 0.00011 2.21306 154 H 10 px Ryd( 2p) 0.00023 2.17860 155 H 10 py Ryd( 2p) 0.00008 1.84999 156 H 10 pz Ryd( 2p) 0.00016 2.04664 157 H 11 s Val( 1s) 0.79325 -0.00269 158 H 11 s Ryd( 2s) 0.00054 0.46363 159 H 11 s Ryd( 3s) 0.00012 2.29889 160 H 11 px Ryd( 2p) 0.00012 1.85422 161 H 11 py Ryd( 2p) 0.00006 1.76656 162 H 11 pz Ryd( 2p) 0.00027 2.49008 163 H 12 s Val( 1s) 0.74153 0.04185 164 H 12 s Ryd( 2s) 0.00097 0.86863 165 H 12 s Ryd( 3s) 0.00015 1.90921 166 H 12 px Ryd( 2p) 0.00017 1.79695 167 H 12 py Ryd( 2p) 0.00021 2.43712 168 H 12 pz Ryd( 2p) 0.00007 1.91036 169 C 13 s Cor( 1s) 1.99925 -10.10125 170 C 13 s Val( 2s) 1.00501 -0.25210 171 C 13 s Ryd( 3s) 0.00156 1.03385 172 C 13 s Ryd( 4s) 0.00019 3.77464 173 C 13 s Ryd( 5s) 0.00002 18.30223 174 C 13 px Val( 2p) 0.81673 -0.08993 175 C 13 px Ryd( 4p) 0.00278 0.68755 176 C 13 px Ryd( 3p) 0.00043 0.58270 177 C 13 px Ryd( 5p) 0.00016 3.01200 178 C 13 py Val( 2p) 1.19005 -0.12582 179 C 13 py Ryd( 4p) 0.00398 0.74437 180 C 13 py Ryd( 3p) 0.00020 0.50593 181 C 13 py Ryd( 5p) 0.00006 3.05771 182 C 13 pz Val( 2p) 1.12581 -0.12790 183 C 13 pz Ryd( 4p) 0.00213 0.59944 184 C 13 pz Ryd( 3p) 0.00014 0.50567 185 C 13 pz Ryd( 5p) 0.00012 3.11860 186 C 13 dxy Ryd( 3d) 0.00058 1.84735 187 C 13 dxz Ryd( 3d) 0.00076 1.93180 188 C 13 dyz Ryd( 3d) 0.00131 1.97645 189 C 13 dx2y2 Ryd( 3d) 0.00199 2.01438 190 C 13 dz2 Ryd( 3d) 0.00118 1.88131 191 H 14 s Val( 1s) 0.78498 0.00883 192 H 14 s Ryd( 2s) 0.00130 0.65146 193 H 14 s Ryd( 3s) 0.00010 2.26125 194 H 14 px Ryd( 2p) 0.00010 1.77076 195 H 14 py Ryd( 2p) 0.00019 2.01550 196 H 14 pz Ryd( 2p) 0.00032 2.42570 197 H 15 s Val( 1s) 0.80024 0.00090 198 H 15 s Ryd( 2s) 0.00112 0.67161 199 H 15 s Ryd( 3s) 0.00010 2.24008 200 H 15 px Ryd( 2p) 0.00013 1.85562 201 H 15 py Ryd( 2p) 0.00037 2.52692 202 H 15 pz Ryd( 2p) 0.00010 1.87754 203 C 16 s Cor( 1s) 1.99926 -10.03042 204 C 16 s Val( 2s) 1.03521 -0.23723 205 C 16 s Ryd( 3s) 0.00198 1.03048 206 C 16 s Ryd( 4s) 0.00024 5.52836 207 C 16 s Ryd( 5s) 0.00001 20.08282 208 C 16 px Val( 2p) 1.05064 -0.08467 209 C 16 px Ryd( 4p) 0.00220 0.70115 210 C 16 px Ryd( 3p) 0.00035 0.66939 211 C 16 px Ryd( 5p) 0.00013 3.35203 212 C 16 py Val( 2p) 1.21053 -0.09322 213 C 16 py Ryd( 4p) 0.00256 0.69300 214 C 16 py Ryd( 3p) 0.00011 0.41427 215 C 16 py Ryd( 5p) 0.00002 3.35349 216 C 16 pz Val( 2p) 1.10791 -0.09070 217 C 16 pz Ryd( 4p) 0.00176 0.59834 218 C 16 pz Ryd( 3p) 0.00022 0.46370 219 C 16 pz Ryd( 5p) 0.00008 3.37537 220 C 16 dxy Ryd( 3d) 0.00094 1.92209 221 C 16 dxz Ryd( 3d) 0.00070 1.99343 222 C 16 dyz Ryd( 3d) 0.00160 2.00002 223 C 16 dx2y2 Ryd( 3d) 0.00093 1.98534 224 C 16 dz2 Ryd( 3d) 0.00073 1.87228 225 H 17 s Val( 1s) 0.81235 0.01936 226 H 17 s Ryd( 2s) 0.00168 0.58822 227 H 17 s Ryd( 3s) 0.00011 2.34189 228 H 17 px Ryd( 2p) 0.00012 1.85039 229 H 17 py Ryd( 2p) 0.00013 2.07308 230 H 17 pz Ryd( 2p) 0.00027 2.34558 231 H 18 s Val( 1s) 0.73628 0.08480 232 H 18 s Ryd( 2s) 0.00122 0.97618 233 H 18 s Ryd( 3s) 0.00023 2.03506 234 H 18 px Ryd( 2p) 0.00016 1.95998 235 H 18 py Ryd( 2p) 0.00031 2.44356 236 H 18 pz Ryd( 2p) 0.00006 1.88256 237 C 19 s Cor( 1s) 1.99932 -10.03297 238 C 19 s Val( 2s) 1.02596 -0.23180 239 C 19 s Ryd( 3s) 0.00173 1.06005 240 C 19 s Ryd( 4s) 0.00016 4.09888 241 C 19 s Ryd( 5s) 0.00001 19.86225 242 C 19 px Val( 2p) 1.04194 -0.07905 243 C 19 px Ryd( 4p) 0.00148 0.64854 244 C 19 px Ryd( 3p) 0.00026 0.49960 245 C 19 px Ryd( 5p) 0.00011 3.24045 246 C 19 py Val( 2p) 1.16999 -0.08322 247 C 19 py Ryd( 4p) 0.00216 0.68462 248 C 19 py Ryd( 3p) 0.00007 0.37626 249 C 19 py Ryd( 5p) 0.00003 3.26408 250 C 19 pz Val( 2p) 1.13350 -0.08925 251 C 19 pz Ryd( 4p) 0.00143 0.61312 252 C 19 pz Ryd( 3p) 0.00006 0.39904 253 C 19 pz Ryd( 5p) 0.00009 3.23325 254 C 19 dxy Ryd( 3d) 0.00068 1.90070 255 C 19 dxz Ryd( 3d) 0.00062 1.98212 256 C 19 dyz Ryd( 3d) 0.00157 2.00165 257 C 19 dx2y2 Ryd( 3d) 0.00108 1.98574 258 C 19 dz2 Ryd( 3d) 0.00076 1.86352 259 H 20 s Val( 1s) 0.80301 0.03620 260 H 20 s Ryd( 2s) 0.00164 0.52536 261 H 20 s Ryd( 3s) 0.00011 2.34924 262 H 20 px Ryd( 2p) 0.00009 1.76358 263 H 20 py Ryd( 2p) 0.00017 2.08953 264 H 20 pz Ryd( 2p) 0.00024 2.30188 265 H 21 s Val( 1s) 0.81627 0.02527 266 H 21 s Ryd( 2s) 0.00176 0.49617 267 H 21 s Ryd( 3s) 0.00010 2.35362 268 H 21 px Ryd( 2p) 0.00017 1.89193 269 H 21 py Ryd( 2p) 0.00026 2.37138 270 H 21 pz Ryd( 2p) 0.00009 1.87539 271 C 22 s Cor( 1s) 1.99937 -10.01693 272 C 22 s Val( 2s) 1.08615 -0.24408 273 C 22 s Ryd( 3s) 0.00056 0.91249 274 C 22 s Ryd( 5s) 0.00002 20.81457 275 C 22 s Ryd( 4s) 0.00001 3.07068 276 C 22 px Val( 2p) 1.15346 -0.08270 277 C 22 px Ryd( 3p) 0.00207 0.62794 278 C 22 px Ryd( 4p) 0.00010 1.21833 279 C 22 px Ryd( 5p) 0.00003 2.54530 280 C 22 py Val( 2p) 1.18579 -0.08421 281 C 22 py Ryd( 3p) 0.00089 0.55433 282 C 22 py Ryd( 4p) 0.00004 1.17940 283 C 22 py Ryd( 5p) 0.00002 2.56591 284 C 22 pz Val( 2p) 1.13540 -0.08041 285 C 22 pz Ryd( 3p) 0.00119 0.55397 286 C 22 pz Ryd( 4p) 0.00008 1.19272 287 C 22 pz Ryd( 5p) 0.00004 2.58767 288 C 22 dxy Ryd( 3d) 0.00072 1.81712 289 C 22 dxz Ryd( 3d) 0.00100 1.92618 290 C 22 dyz Ryd( 3d) 0.00161 1.95030 291 C 22 dx2y2 Ryd( 3d) 0.00156 1.91404 292 C 22 dz2 Ryd( 3d) 0.00078 1.80376 293 H 23 s Val( 1s) 0.79917 0.04074 294 H 23 s Ryd( 2s) 0.00077 0.41353 295 H 23 s Ryd( 3s) 0.00010 2.32464 296 H 23 px Ryd( 2p) 0.00023 2.46805 297 H 23 py Ryd( 2p) 0.00006 1.80597 298 H 23 pz Ryd( 2p) 0.00010 1.85790 299 H 24 s Val( 1s) 0.80705 0.03598 300 H 24 s Ryd( 2s) 0.00108 0.55130 301 H 24 s Ryd( 3s) 0.00011 2.21502 302 H 24 px Ryd( 2p) 0.00008 1.80236 303 H 24 py Ryd( 2p) 0.00012 2.02789 304 H 24 pz Ryd( 2p) 0.00019 2.28862 305 H 25 s Val( 1s) 0.79103 0.05036 306 H 25 s Ryd( 2s) 0.00099 0.57201 307 H 25 s Ryd( 3s) 0.00011 2.21150 308 H 25 px Ryd( 2p) 0.00009 1.85291 309 H 25 py Ryd( 2p) 0.00021 2.44663 310 H 25 pz Ryd( 2p) 0.00007 1.82833 311 Cl 26 s Cor( 1s) 2.00000 -100.88016 312 Cl 26 s Cor( 2s) 1.99999 -9.74743 313 Cl 26 s Val( 3s) 1.99315 -0.74773 314 Cl 26 s Ryd( 4s) 0.00040 2.62097 315 Cl 26 s Ryd( 6s) 0.00007 8.34055 316 Cl 26 s Ryd( 5s) 0.00001 2.77714 317 Cl 26 s Ryd( 7s) 0.00000 208.05221 318 Cl 26 px Cor( 2p) 2.00000 -7.07389 319 Cl 26 px Val( 3p) 1.96985 -0.20402 320 Cl 26 px Ryd( 5p) 0.00008 0.54618 321 Cl 26 px Ryd( 4p) 0.00008 0.38453 322 Cl 26 px Ryd( 6p) 0.00000 5.73510 323 Cl 26 px Ryd( 7p) 0.00000 22.83449 324 Cl 26 py Cor( 2p) 2.00000 -7.07438 325 Cl 26 py Val( 3p) 1.89173 -0.19926 326 Cl 26 py Ryd( 5p) 0.00033 0.84564 327 Cl 26 py Ryd( 4p) 0.00006 0.66143 328 Cl 26 py Ryd( 6p) 0.00001 6.01402 329 Cl 26 py Ryd( 7p) 0.00000 22.83059 330 Cl 26 pz Cor( 2p) 2.00000 -7.07377 331 Cl 26 pz Val( 3p) 1.97536 -0.20299 332 Cl 26 pz Ryd( 5p) 0.00012 0.49282 333 Cl 26 pz Ryd( 4p) 0.00004 0.37073 334 Cl 26 pz Ryd( 6p) 0.00000 5.54124 335 Cl 26 pz Ryd( 7p) 0.00000 22.86532 336 Cl 26 dxy Ryd( 3d) 0.00015 1.10241 337 Cl 26 dxz Ryd( 3d) 0.00002 1.02476 338 Cl 26 dyz Ryd( 3d) 0.00014 1.10135 339 Cl 26 dx2y2 Ryd( 3d) 0.00016 1.11489 340 Cl 26 dz2 Ryd( 3d) 0.00008 1.07102 Population inversion found on atom C 2 Population inversion found on atom N 3 Population inversion found on atom N 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 C 19 Population inversion found on atom C 22 Population inversion found on atom Cl 26 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- C 1 -0.03310 1.99915 4.01453 0.01942 6.03310 C 2 -0.02338 1.99916 4.00419 0.02003 6.02338 N 3 -0.38526 1.99925 5.37070 0.01531 7.38526 C 4 0.33660 1.99922 3.63224 0.03194 5.66340 N 5 -0.38415 1.99926 5.36718 0.01770 7.38415 H 6 0.22783 0.00000 0.77049 0.00169 0.77217 H 7 0.22640 0.00000 0.77205 0.00155 0.77360 H 8 0.25765 0.00000 0.74036 0.00198 0.74235 C 9 -0.36093 1.99933 4.34707 0.01452 6.36093 H 10 0.20145 0.00000 0.79750 0.00105 0.79855 H 11 0.20565 0.00000 0.79325 0.00109 0.79435 H 12 0.25689 0.00000 0.74153 0.00157 0.74311 C 13 -0.15443 1.99925 4.13760 0.01759 6.15443 H 14 0.21301 0.00000 0.78498 0.00201 0.78699 H 15 0.19794 0.00000 0.80024 0.00182 0.80206 C 16 -0.41810 1.99926 4.40428 0.01456 6.41810 H 17 0.18534 0.00000 0.81235 0.00231 0.81466 H 18 0.26174 0.00000 0.73628 0.00198 0.73826 C 19 -0.38298 1.99932 4.37139 0.01228 6.38298 H 20 0.19474 0.00000 0.80301 0.00224 0.80526 H 21 0.18135 0.00000 0.81627 0.00238 0.81865 C 22 -0.57089 1.99937 4.56080 0.01071 6.57089 H 23 0.19957 0.00000 0.79917 0.00125 0.80043 H 24 0.19137 0.00000 0.80705 0.00158 0.80863 H 25 0.20751 0.00000 0.79103 0.00146 0.79249 Cl 26 -0.83183 9.99998 7.83009 0.00176 17.83183 ==================================================================== * Total * 0.00000 29.99255 63.80565 0.20179 94.00000 Natural Population -------------------------------------------------------- Core 29.99255 ( 99.9752% of 30) Valence 63.80565 ( 99.6963% of 64) Natural Minimal Basis 93.79821 ( 99.7853% of 94) Natural Rydberg Basis 0.20179 ( 0.2147% of 94) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- C 1 [core]2s( 0.92)2p( 3.09)3p( 0.01)3d( 0.01) C 2 [core]2s( 0.92)2p( 3.08)3p( 0.01)3d( 0.01) N 3 [core]2s( 1.20)2p( 4.17)4p( 0.01) C 4 [core]2s( 0.88)2p( 2.76)3p( 0.02)3d( 0.01) N 5 [core]2s( 1.20)2p( 4.17)4p( 0.01) H 6 1s( 0.77) H 7 1s( 0.77) H 8 1s( 0.74) C 9 [core]2s( 1.08)2p( 3.27)3p( 0.01)3d( 0.01) H 10 1s( 0.80) H 11 1s( 0.79) H 12 1s( 0.74) C 13 [core]2s( 1.01)2p( 3.13)3d( 0.01)4p( 0.01) H 14 1s( 0.78) H 15 1s( 0.80) C 16 [core]2s( 1.04)2p( 3.37)4p( 0.01) H 17 1s( 0.81) H 18 1s( 0.74) C 19 [core]2s( 1.03)2p( 3.35)4p( 0.01) H 20 1s( 0.80) H 21 1s( 0.82) C 22 [core]2s( 1.09)2p( 3.47)3d( 0.01) H 23 1s( 0.80) H 24 1s( 0.81) H 25 1s( 0.79) Cl 26 [core]3s( 1.99)3p( 5.84) 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 91.68510 2.31490 15 26 0 6 3 2 0.66 2(2) 1.90 91.68510 2.31490 15 26 0 6 3 2 0.66 3(1) 1.80 92.71363 1.28637 15 27 0 5 1 2 0.27 4(2) 1.80 92.72398 1.27602 15 27 0 5 1 2 0.26 5(3) 1.80 92.17337 1.82663 15 27 0 5 1 2 0.66 6(4) 1.80 92.71363 1.28637 15 27 0 5 1 2 0.27 7(5) 1.80 92.72398 1.27602 15 27 0 5 1 2 0.26 8(1) 1.70 92.72398 1.27602 15 27 0 5 1 2 0.26 9(2) 1.70 92.17337 1.82663 15 27 0 5 1 2 0.66 10(3) 1.70 92.71363 1.28637 15 27 0 5 1 2 0.27 11(4) 1.70 92.72398 1.27602 15 27 0 5 1 2 0.26 12(1) 1.60 92.15993 1.84007 15 28 0 4 2 3 0.26 13(2) 1.60 92.17337 1.82663 15 27 0 5 1 2 0.66 14(3) 1.60 92.71363 1.28637 15 27 0 5 1 2 0.27 15(4) 1.60 92.15993 1.84007 15 28 0 4 2 3 0.26 16(5) 1.60 92.17337 1.82663 15 27 0 5 1 2 0.66 17(6) 1.60 92.71363 1.28637 15 27 0 5 1 2 0.27 18(7) 1.60 92.15993 1.84007 15 28 0 4 2 3 0.26 19(8) 1.60 92.17337 1.82663 15 27 0 5 1 2 0.66 20(9) 1.60 92.71363 1.28637 15 27 0 5 1 2 0.27 21(1) 1.50 92.36544 1.63456 15 26 0 6 0 2 0.27 22(2) 1.50 92.36544 1.63456 15 26 0 6 0 2 0.27 23(1) 1.80 92.72398 1.27602 15 27 0 5 1 2 0.26 ----------------------------------------------------------------------------- Strongly delocalized structure accepted -------------------------------------------------------- Core 29.99255 ( 99.975% of 30) Valence Lewis 62.73144 ( 98.018% of 64) ================== ============================ Total Lewis 92.72398 ( 98.643% of 94) ----------------------------------------------------- Valence non-Lewis 1.15053 ( 1.224% of 94) Rydberg non-Lewis 0.12549 ( 0.133% of 94) ================== ============================ Total non-Lewis 1.27602 ( 1.357% of 94) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids ------------------------------------------------------------------------------- 1. (1.97751) BD ( 1) C 1- C 2 ( 49.99%) 0.7071* C 1 s( 37.84%)p 1.64( 62.07%)d 0.00( 0.09%) 0.0000 0.6148 0.0195 -0.0033 0.0003 -0.7490 0.0104 0.0066 -0.0038 0.1628 0.0211 -0.0065 0.0025 -0.1774 0.0332 -0.0025 -0.0002 -0.0178 0.0035 0.0024 0.0201 -0.0139 ( 50.01%) 0.7072* C 2 s( 37.94%)p 1.63( 61.96%)d 0.00( 0.10%) 0.0000 0.6157 0.0183 -0.0027 0.0006 0.7223 -0.0050 -0.0096 0.0046 -0.3011 0.0266 0.0003 -0.0009 0.0742 0.0305 -0.0060 0.0015 -0.0135 0.0137 -0.0004 0.0221 -0.0114 2. (1.88663) BD ( 2) C 1- C 2 ( 50.24%) 0.7088* C 1 s( 0.03%)p99.99( 99.91%)d 2.06( 0.06%) 0.0000 0.0170 0.0040 -0.0004 0.0004 0.3164 0.0116 0.0023 0.0020 0.7209 0.0218 0.0108 -0.0001 -0.6150 -0.0177 -0.0080 -0.0011 -0.0122 0.0144 -0.0046 -0.0152 -0.0037 ( 49.76%) 0.7054* C 2 s( 0.04%)p99.99( 99.90%)d 1.62( 0.06%) 0.0000 0.0196 0.0041 0.0004 0.0004 0.3441 0.0091 0.0041 0.0003 0.7171 0.0231 0.0127 -0.0003 -0.6043 -0.0178 -0.0081 -0.0013 0.0153 -0.0099 0.0096 0.0095 -0.0117 3. (1.98022) BD ( 1) C 1- N 5 ( 36.34%) 0.6028* C 1 s( 26.80%)p 2.73( 73.05%)d 0.01( 0.15%) 0.0001 -0.5175 -0.0091 -0.0115 0.0001 -0.3521 0.0405 -0.0050 -0.0005 -0.4009 0.0034 0.0069 -0.0001 -0.6655 0.0340 0.0033 0.0001 -0.0062 -0.0164 -0.0313 0.0033 -0.0154 ( 63.66%) 0.7979* N 5 s( 31.90%)p 2.13( 68.04%)d 0.00( 0.06%) 0.0001 -0.5648 0.0007 0.0007 0.0001 0.2052 0.0184 -0.0049 -0.0002 0.4654 -0.0134 0.0025 0.0012 0.6490 -0.0004 -0.0022 0.0012 -0.0050 -0.0136 -0.0169 -0.0009 -0.0109 4. (1.98453) BD ( 1) C 1- H 6 ( 61.44%) 0.7839* C 1 s( 35.28%)p 1.83( 64.64%)d 0.00( 0.07%) 0.0003 -0.5937 0.0183 0.0032 0.0003 -0.4600 -0.0092 0.0053 0.0027 0.5393 0.0044 -0.0025 -0.0028 0.3792 -0.0015 -0.0018 -0.0012 0.0187 0.0119 -0.0140 0.0022 0.0057 ( 38.56%) 0.6209* H 6 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0009 -0.0009 0.0115 -0.0150 -0.0124 5. (1.98125) BD ( 1) C 2- N 3 ( 36.33%) 0.6027* C 2 s( 26.86%)p 2.72( 72.99%)d 0.01( 0.16%) 0.0001 -0.5180 -0.0104 -0.0120 0.0000 0.2538 -0.0450 0.0075 0.0004 -0.5845 0.0296 0.0033 -0.0002 -0.5661 0.0193 0.0060 0.0005 0.0099 0.0050 -0.0352 0.0102 -0.0098 ( 63.67%) 0.7979* N 3 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) 0.0001 -0.5713 -0.0025 0.0021 0.0002 -0.0871 -0.0239 0.0056 0.0008 0.5659 0.0022 -0.0031 0.0007 0.5870 -0.0075 -0.0016 0.0012 0.0100 0.0070 -0.0204 0.0045 -0.0055 6. (1.98508) BD ( 1) C 2- H 7 ( 61.38%) 0.7835* C 2 s( 35.10%)p 1.85( 64.82%)d 0.00( 0.07%) 0.0003 -0.5922 0.0181 0.0039 0.0006 0.5408 0.0099 -0.0048 -0.0029 0.2227 -0.0008 -0.0003 -0.0007 0.5532 0.0025 -0.0039 -0.0021 -0.0088 -0.0220 -0.0086 -0.0096 -0.0044 ( 38.62%) 0.6215* H 7 s( 99.95%)p 0.00( 0.05%) -0.9997 -0.0006 -0.0010 -0.0133 -0.0070 -0.0167 7. (1.98395) BD ( 1) N 3- C 4 ( 63.22%) 0.7951* N 3 s( 33.78%)p 1.96( 66.14%)d 0.00( 0.09%) 0.0000 0.5811 -0.0064 0.0000 0.0000 0.6130 0.0052 -0.0071 0.0012 0.1492 -0.0146 0.0019 0.0009 0.5126 -0.0148 -0.0020 0.0014 0.0043 0.0217 0.0071 0.0173 -0.0039 ( 36.78%) 0.6064* C 4 s( 30.52%)p 2.27( 69.32%)d 0.01( 0.16%) -0.0002 0.5518 0.0264 0.0028 0.0003 -0.7088 0.0467 -0.0010 -0.0025 -0.1015 -0.0142 0.0046 0.0011 -0.4220 -0.0029 0.0077 -0.0013 0.0117 0.0293 0.0136 0.0203 -0.0021 8. (1.98979) BD ( 1) N 3- C 9 ( 65.36%) 0.8085* N 3 s( 33.45%)p 1.99( 66.52%)d 0.00( 0.03%) 0.0001 -0.5783 -0.0020 -0.0027 -0.0001 0.6867 0.0046 -0.0044 -0.0004 -0.4383 -0.0070 0.0066 0.0003 -0.0384 -0.0042 -0.0011 0.0002 0.0146 -0.0025 -0.0007 0.0003 0.0074 ( 34.64%) 0.5885* C 9 s( 22.76%)p 3.39( 77.05%)d 0.01( 0.19%) -0.0001 -0.4762 -0.0278 -0.0030 -0.0002 -0.6780 0.0280 0.0045 -0.0005 0.5553 -0.0355 -0.0018 -0.0001 -0.0211 0.0017 0.0001 0.0002 0.0374 -0.0024 0.0002 -0.0058 0.0215 9. (1.98365) BD ( 1) C 4- N 5 ( 36.68%) 0.6056* C 4 s( 30.50%)p 2.27( 69.34%)d 0.01( 0.16%) -0.0002 0.5517 0.0251 0.0040 0.0003 0.6169 -0.0436 -0.0003 0.0031 -0.5225 0.0126 0.0042 -0.0012 -0.1933 -0.0172 0.0074 -0.0004 -0.0308 -0.0108 0.0176 -0.0015 -0.0138 ( 63.32%) 0.7958* N 5 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.08%) 0.0000 0.5814 0.0055 0.0017 0.0000 -0.5447 -0.0055 0.0053 -0.0016 0.5208 -0.0125 -0.0015 0.0020 0.3044 -0.0157 0.0021 0.0011 -0.0230 -0.0069 0.0103 0.0038 -0.0116 10. (1.89140) BD ( 2) C 4- N 5 ( 26.67%) 0.5164* C 4 s( 0.45%)p99.99( 99.30%)d 0.56( 0.25%) 0.0002 0.0645 0.0146 -0.0098 0.0011 0.3294 -0.0057 0.0002 0.0017 0.6933 0.0079 0.0114 -0.0013 -0.6352 0.0020 -0.0060 0.0004 0.0033 -0.0213 0.0155 0.0338 0.0260 ( 73.33%) 0.8563* N 5 s( 0.17%)p99.99( 99.79%)d 0.19( 0.03%) 0.0000 -0.0400 0.0096 -0.0074 -0.0001 0.2845 0.0056 0.0072 -0.0012 0.7145 -0.0042 0.0034 -0.0011 -0.6374 -0.0011 -0.0114 0.0015 -0.0084 0.0106 -0.0062 -0.0105 -0.0012 11. (1.98195) BD ( 1) C 4- H 8 ( 63.03%) 0.7939* C 4 s( 38.56%)p 1.59( 61.36%)d 0.00( 0.08%) -0.0004 0.6206 -0.0198 -0.0038 -0.0004 0.0473 0.0005 -0.0020 0.0003 0.4825 0.0078 -0.0063 -0.0015 0.6149 0.0175 -0.0018 -0.0031 -0.0006 0.0010 0.0232 -0.0041 0.0170 ( 36.97%) 0.6080* H 8 s( 99.93%)p 0.00( 0.07%) 0.9996 0.0023 0.0000 -0.0038 -0.0218 -0.0154 12. (1.98712) BD ( 1) N 5- C 13 ( 65.31%) 0.8081* N 5 s( 34.07%)p 1.93( 65.91%)d 0.00( 0.03%) -0.0001 0.5837 -0.0030 -0.0005 0.0001 0.7611 0.0143 -0.0110 -0.0003 -0.0194 0.0050 -0.0042 0.0000 0.2810 0.0028 0.0002 -0.0001 0.0028 0.0071 0.0025 0.0123 -0.0061 ( 34.69%) 0.5890* C 13 s( 21.51%)p 3.64( 78.32%)d 0.01( 0.17%) 0.0000 0.4628 0.0305 0.0016 0.0007 -0.8374 0.0351 -0.0002 0.0001 -0.0376 0.0129 -0.0031 0.0000 -0.2814 0.0006 0.0031 0.0000 0.0031 0.0205 0.0015 0.0328 -0.0142 13. (1.99058) BD ( 1) C 9- H 10 ( 60.04%) 0.7749* C 9 s( 25.18%)p 2.97( 74.68%)d 0.01( 0.13%) -0.0001 0.5018 -0.0027 -0.0020 -0.0001 -0.6131 0.0036 -0.0015 0.0005 -0.3399 -0.0152 0.0024 0.0003 -0.5051 -0.0069 0.0017 -0.0002 0.0195 0.0231 0.0195 0.0067 0.0009 ( 39.96%) 0.6321* H 10 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0003 0.0145 0.0041 0.0097 14. (1.98864) BD ( 1) C 9- H 11 ( 60.31%) 0.7766* C 9 s( 25.06%)p 2.99( 74.81%)d 0.01( 0.13%) -0.0001 0.5005 -0.0047 0.0001 -0.0002 -0.3027 0.0084 -0.0029 0.0002 0.0878 -0.0085 -0.0007 -0.0003 0.8053 0.0123 -0.0003 0.0006 0.0001 -0.0168 0.0027 0.0044 0.0320 ( 39.69%) 0.6300* H 11 s( 99.97%)p 0.00( 0.03%) 0.9999 -0.0006 0.0001 0.0069 -0.0031 -0.0145 15. (1.98333) BD ( 1) C 9- H 12 ( 63.09%) 0.7943* C 9 s( 27.08%)p 2.69( 72.80%)d 0.00( 0.12%) 0.0000 0.5203 -0.0073 0.0005 0.0001 0.2614 0.0152 -0.0018 0.0002 0.7518 0.0056 0.0033 0.0002 -0.3068 -0.0062 -0.0026 -0.0005 0.0199 -0.0073 -0.0187 -0.0181 -0.0101 ( 36.91%) 0.6075* H 12 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0035 0.0003 -0.0093 -0.0139 0.0052 16. (1.98041) BD ( 1) C 13- H 14 ( 60.74%) 0.7794* C 13 s( 23.80%)p 3.20( 76.08%)d 0.01( 0.12%) -0.0001 0.4877 -0.0101 0.0008 -0.0003 -0.0009 -0.0051 0.0020 0.0007 0.4616 0.0163 -0.0004 -0.0005 0.7399 0.0058 0.0020 -0.0005 -0.0039 -0.0052 0.0272 -0.0086 0.0192 ( 39.26%) 0.6265* H 14 s( 99.95%)p 0.00( 0.05%) 0.9998 0.0023 0.0002 -0.0037 -0.0122 -0.0179 17. (1.98232) BD ( 1) C 13- H 15 ( 60.12%) 0.7754* C 13 s( 23.50%)p 3.25( 76.37%)d 0.01( 0.12%) 0.0001 -0.4847 0.0117 -0.0026 0.0000 -0.2388 -0.0031 -0.0032 -0.0001 0.8182 0.0133 0.0037 -0.0008 -0.1919 0.0127 -0.0011 0.0004 0.0110 -0.0026 0.0110 0.0277 0.0145 ( 39.88%) 0.6315* H 15 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0022 -0.0001 0.0075 -0.0188 0.0062 18. (1.97702) BD ( 1) C 13- C 16 ( 51.77%) 0.7195* C 13 s( 31.28%)p 2.20( 68.68%)d 0.00( 0.04%) 0.0001 0.5592 0.0068 -0.0042 -0.0001 0.4879 -0.0037 -0.0051 0.0010 0.3377 0.0004 -0.0015 0.0022 -0.5784 -0.0069 0.0036 -0.0033 0.0081 -0.0133 -0.0113 0.0019 0.0083 ( 48.23%) 0.6945* C 16 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) 0.0003 0.5104 0.0201 -0.0033 -0.0010 -0.5212 0.0077 0.0024 -0.0001 -0.3729 0.0054 0.0032 -0.0001 0.5723 -0.0030 -0.0046 0.0007 0.0128 -0.0170 -0.0136 0.0039 0.0057 19. (1.97717) BD ( 1) C 16- H 17 ( 59.39%) 0.7707* C 16 s( 21.64%)p 3.61( 78.23%)d 0.01( 0.13%) 0.0000 -0.4650 0.0144 -0.0031 0.0001 -0.0235 -0.0029 -0.0029 0.0000 0.5083 0.0164 0.0027 0.0002 0.7232 -0.0032 0.0036 -0.0005 -0.0020 0.0017 -0.0307 0.0102 -0.0145 ( 40.61%) 0.6372* H 17 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0026 -0.0002 0.0016 -0.0079 -0.0160 20. (1.97585) BD ( 1) C 16- H 18 ( 63.41%) 0.7963* C 16 s( 23.91%)p 3.18( 75.97%)d 0.00( 0.12%) 0.0000 0.4888 -0.0141 0.0011 0.0003 -0.3338 -0.0033 0.0025 0.0009 0.7691 0.0121 0.0037 -0.0001 -0.2378 0.0066 -0.0023 0.0003 -0.0220 0.0050 -0.0122 -0.0169 -0.0157 ( 36.59%) 0.6049* H 18 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0035 0.0010 0.0091 -0.0180 0.0055 21. (1.97934) BD ( 1) C 16- C 19 ( 50.56%) 0.7110* C 16 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) 0.0001 0.5332 0.0148 -0.0007 0.0004 0.7844 -0.0064 -0.0033 0.0012 0.0952 -0.0021 0.0008 0.0006 0.3008 0.0019 -0.0023 0.0013 0.0021 0.0151 0.0003 0.0172 -0.0030 ( 49.44%) 0.7032* C 19 s( 28.03%)p 2.57( 71.92%)d 0.00( 0.06%) 0.0003 0.5293 0.0085 0.0009 0.0009 -0.7847 0.0048 0.0093 0.0019 -0.1126 -0.0007 0.0027 0.0008 -0.3009 0.0024 0.0005 -0.0011 0.0061 0.0134 0.0008 0.0180 -0.0066 22. (1.97867) BD ( 1) C 19- H 20 ( 59.92%) 0.7741* C 19 s( 21.88%)p 3.56( 78.00%)d 0.01( 0.12%) 0.0000 0.4675 -0.0152 0.0006 0.0002 -0.0340 -0.0092 0.0019 0.0004 0.5140 0.0075 0.0017 0.0005 0.7172 0.0056 0.0042 0.0012 -0.0021 -0.0031 0.0292 -0.0101 0.0165 ( 40.08%) 0.6331* H 20 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0028 0.0003 -0.0005 -0.0113 -0.0140 23. (1.98124) BD ( 1) C 19- H 21 ( 59.31%) 0.7701* C 19 s( 21.76%)p 3.59( 78.11%)d 0.01( 0.12%) 0.0000 -0.4663 0.0151 0.0001 0.0004 -0.3223 0.0046 -0.0030 -0.0005 0.7776 0.0120 0.0032 0.0008 -0.2690 0.0049 -0.0016 0.0001 0.0187 -0.0061 0.0160 0.0199 0.0137 ( 40.69%) 0.6379* H 21 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0029 -0.0003 0.0084 -0.0152 0.0057 24. (1.98767) BD ( 1) C 19- C 22 ( 51.06%) 0.7146* C 19 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) 0.0001 0.5325 0.0240 -0.0015 -0.0006 0.5272 -0.0178 -0.0010 -0.0004 0.3414 -0.0023 -0.0009 0.0003 -0.5661 -0.0069 0.0026 -0.0005 0.0090 -0.0153 -0.0113 0.0040 0.0057 ( 48.94%) 0.6995* C 22 s( 29.68%)p 2.37( 70.26%)d 0.00( 0.06%) 0.0003 0.5445 0.0183 -0.0006 0.0002 -0.5106 -0.0011 0.0060 -0.0024 -0.3447 0.0050 0.0034 -0.0021 0.5680 -0.0159 -0.0039 0.0035 0.0114 -0.0177 -0.0121 0.0047 0.0046 25. (1.98930) BD ( 1) C 22- H 23 ( 59.98%) 0.7744* C 22 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) -0.0001 0.4837 -0.0024 0.0000 -0.0009 0.8025 0.0026 0.0040 -0.0026 0.1141 -0.0048 0.0011 -0.0005 0.3279 0.0130 -0.0012 0.0002 0.0068 0.0219 0.0028 0.0256 -0.0092 ( 40.02%) 0.6326* H 23 s( 99.98%)p 0.00( 0.02%) 0.9999 -0.0004 0.0001 -0.0132 -0.0022 -0.0053 26. (1.98943) BD ( 1) C 22- H 24 ( 59.68%) 0.7725* C 22 s( 23.31%)p 3.29( 76.57%)d 0.01( 0.13%) 0.0000 -0.4827 0.0067 -0.0003 -0.0002 -0.0709 0.0112 -0.0024 0.0006 0.5098 0.0111 -0.0009 0.0005 0.7074 -0.0040 0.0016 -0.0007 0.0017 0.0038 -0.0298 0.0107 -0.0165 ( 40.32%) 0.6350* H 24 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0002 0.0016 -0.0076 -0.0117 27. (1.98904) BD ( 1) C 22- H 25 ( 60.47%) 0.7776* C 22 s( 23.63%)p 3.23( 76.24%)d 0.01( 0.13%) 0.0000 0.4861 -0.0072 0.0004 0.0005 -0.2971 -0.0137 0.0023 -0.0004 0.7787 0.0016 0.0025 -0.0005 -0.2597 0.0056 -0.0026 0.0011 -0.0200 0.0062 -0.0163 -0.0203 -0.0137 ( 39.53%) 0.6287* H 25 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0002 0.0050 -0.0124 0.0040 28. (1.99916) CR ( 1) C 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99916) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0002 0.0000 0.0000 0.0000 -0.0002 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 0.0000 30. (1.99926) CR ( 1) N 3 s(100.00%) 1.0000 0.0001 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 0.0000 0.0000 0.0000 31. (1.99921) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99926) CR ( 1) N 5 s(100.00%) 1.0000 0.0001 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 0.0000 0.0000 0.0000 33. (1.99933) CR ( 1) C 9 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 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99925) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (1.99926) CR ( 1) C 16 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99932) CR ( 1) C 19 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 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 0.0000 37. (1.99937) CR ( 1) C 22 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (2.00000) CR ( 1)Cl 26 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.99999) CR ( 2)Cl 26 s(100.00%) 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 40. (2.00000) CR ( 3)Cl 26 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 0.0000 0.0000 41. (2.00000) CR ( 4)Cl 26 s( 0.00%)p 1.00(100.00%) 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 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 42. (2.00000) CR ( 5)Cl 26 s( 0.00%)p 1.00(100.00%) 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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 43. (1.53748) LP ( 1) N 3 s( 0.08%)p99.99( 99.90%)d 0.23( 0.02%) 0.0000 0.0243 0.0144 0.0045 0.0001 -0.3793 0.0000 -0.0051 0.0003 -0.6817 -0.0019 -0.0076 0.0011 0.6247 0.0026 0.0086 -0.0008 -0.0071 0.0081 -0.0028 -0.0077 0.0030 44. (1.99892) LP ( 1)Cl 26 s( 94.43%)p 0.06( 5.57%)d 0.00( 0.00%) 0.0000 0.0000 0.9718 -0.0021 -0.0003 0.0000 0.0000 0.0000 -0.0107 -0.0011 0.0006 0.0003 0.0001 0.0000 0.2349 -0.0035 0.0044 0.0002 0.0001 0.0000 0.0188 0.0012 -0.0006 -0.0002 -0.0001 0.0003 -0.0005 -0.0007 0.0010 -0.0001 45. (1.99209) LP ( 2)Cl 26 s( 0.88%)p99.99( 99.12%)d 0.00( 0.00%) 0.0000 0.0000 0.0936 -0.0004 0.0029 -0.0003 0.0000 0.0000 -0.1221 -0.0002 0.0003 0.0001 0.0001 0.0000 -0.3178 0.0009 0.0006 0.0002 0.0003 0.0000 -0.9356 -0.0026 -0.0031 -0.0004 -0.0001 0.0014 0.0013 0.0044 -0.0017 -0.0040 46. (1.98106) LP ( 3)Cl 26 s( 0.75%)p99.99( 99.24%)d 0.01( 0.00%) 0.0000 0.0000 0.0866 -0.0005 0.0004 -0.0004 0.0000 0.0000 0.9451 0.0031 -0.0039 0.0006 0.0002 0.0000 -0.3147 -0.0009 0.0006 -0.0002 0.0000 0.0000 -0.0078 0.0002 -0.0002 0.0002 0.0000 -0.0052 0.0020 -0.0007 -0.0036 -0.0002 47. (1.85881) LP ( 4)Cl 26 s( 3.95%)p24.29( 96.04%)d 0.00( 0.01%) 0.0000 0.0000 0.1985 0.0117 -0.0001 0.0004 0.0000 0.0000 -0.3026 0.0003 0.0008 -0.0002 0.0000 0.0000 -0.8629 0.0054 -0.0008 0.0012 0.0003 0.0000 0.3525 -0.0003 -0.0011 -0.0001 0.0000 0.0036 -0.0013 -0.0045 -0.0045 -0.0028 48. (0.00382) RY*( 1) C 1 s( 2.59%)p33.85( 87.52%)d 3.83( 9.89%) 0.0000 0.0074 0.1602 0.0104 0.0051 -0.0091 0.6378 -0.1474 -0.0020 0.0166 -0.6289 0.0304 -0.0162 0.0127 -0.2222 0.0012 -0.0121 -0.1250 -0.1958 0.1436 -0.1348 -0.0788 49. (0.00244) RY*( 2) C 1 s( 3.42%)p22.40( 76.67%)d 5.82( 19.91%) 0.0000 -0.0046 0.1712 -0.0658 -0.0236 0.0028 -0.5457 -0.0124 0.0066 0.0098 -0.5639 -0.2033 -0.0007 -0.0275 0.3122 0.0922 0.0498 0.1286 0.0456 0.1429 -0.1153 -0.3831 50. (0.00167) RY*( 3) C 1 s( 2.97%)p30.89( 91.63%)d 1.82( 5.40%) 0.0000 -0.0013 0.0507 0.1646 -0.0018 -0.0409 -0.4603 0.1328 0.0862 -0.0192 -0.1731 0.1136 0.0117 -0.0346 -0.7921 0.0445 0.0611 -0.1508 -0.1089 -0.0464 0.0570 0.1184 51. (0.00077) RY*( 4) C 1 s( 78.94%)p 0.18( 14.08%)d 0.09( 6.98%) 0.0000 -0.0087 0.8794 -0.1262 -0.0069 0.0202 -0.0336 0.0962 -0.2755 -0.0190 0.1130 0.1157 0.0058 -0.0041 0.0730 0.0538 -0.1390 -0.1009 0.0376 -0.0014 0.0625 0.2331 52. (0.00059) RY*( 5) C 1 s( 3.18%)p 4.68( 14.86%)d25.79( 81.96%) 0.0000 0.0004 0.1756 0.0304 -0.0020 0.0022 0.0848 0.0320 0.0056 -0.0043 0.2627 0.1188 0.0405 -0.0056 -0.2210 -0.0809 -0.0092 0.6192 -0.3051 0.2836 0.1866 -0.4774 53. (0.00016) RY*( 6) C 1 s( 54.48%)p 0.38( 20.64%)d 0.46( 24.87%) 0.0000 -0.0051 0.1189 0.7279 -0.0293 0.0230 0.1263 0.3787 0.0762 0.0005 -0.0059 -0.0683 -0.0482 0.0110 0.1796 0.0352 0.0095 -0.2261 -0.0022 -0.2139 0.2565 -0.2934 54. (0.00015) RY*( 7) C 1 s( 6.39%)p12.10( 77.29%)d 2.55( 16.32%) 0.0000 -0.0107 0.1987 -0.1530 -0.0295 0.0067 0.1396 -0.0974 0.4817 -0.0093 0.1667 -0.4465 0.2709 -0.0009 -0.1470 0.3367 0.2760 -0.1175 0.2952 0.1505 0.1801 -0.0845 55. (0.00011) RY*( 8) C 1 s( 7.41%)p 6.10( 45.22%)d 6.39( 47.37%) 0.0000 -0.0040 0.0213 0.2120 -0.1693 -0.0118 0.0043 -0.0003 0.3445 -0.0130 -0.1104 0.0449 -0.4240 -0.0244 0.0035 -0.1028 -0.3579 0.2356 0.3950 0.4012 0.1093 0.2987 56. (0.00008) RY*( 9) C 1 s( 4.74%)p17.76( 84.19%)d 2.34( 11.07%) 57. (0.00008) RY*(10) C 1 s( 2.43%)p32.96( 79.94%)d 7.27( 17.63%) 58. (0.00005) RY*(11) C 1 s( 6.93%)p 6.58( 45.57%)d 6.86( 47.50%) 59. (0.00004) RY*(12) C 1 s( 7.82%)p 3.33( 26.06%)d 8.46( 66.12%) 60. (0.00001) RY*(13) C 1 s( 11.40%)p 5.50( 62.72%)d 2.27( 25.89%) 61. (0.00002) RY*(14) C 1 s( 12.99%)p 1.23( 15.97%)d 5.47( 71.04%) 62. (0.00002) RY*(15) C 1 s( 3.46%)p20.15( 69.72%)d 7.75( 26.82%) 63. (0.00000) RY*(16) C 1 s( 80.53%)p 0.17( 13.97%)d 0.07( 5.49%) 64. (0.00001) RY*(17) C 1 s( 10.38%)p 7.16( 74.30%)d 1.48( 15.32%) 65. (0.00402) RY*( 1) C 2 s( 2.93%)p29.87( 87.42%)d 3.30( 9.65%) 0.0000 0.0105 0.1701 -0.0150 -0.0001 0.0116 -0.7876 0.1423 -0.0095 0.0140 -0.1459 -0.0828 -0.0138 0.0198 -0.4503 0.0385 -0.0155 0.1789 0.2392 0.0674 -0.0043 0.0524 66. (0.00237) RY*( 2) C 2 s( 5.21%)p13.56( 70.64%)d 4.64( 24.16%) 0.0000 -0.0049 0.2164 -0.0717 -0.0094 0.0122 0.0099 -0.1097 -0.0320 0.0054 -0.7245 -0.1398 0.0003 -0.0274 0.3804 0.0398 0.0396 0.0121 0.2025 0.0814 -0.2628 -0.3531 67. (0.00152) RY*( 3) C 2 s( 4.47%)p20.74( 92.71%)d 0.63( 2.82%) 0.0000 -0.0020 -0.1301 0.1666 0.0030 0.0374 0.4618 -0.0661 -0.1043 -0.0410 -0.4494 0.1009 0.1069 -0.0198 -0.6848 0.0082 0.0506 0.0351 0.1104 -0.0544 0.0546 0.0940 68. (0.00082) RY*( 4) C 2 s( 79.44%)p 0.19( 15.43%)d 0.06( 5.13%) 0.0000 -0.0093 0.8880 -0.0698 -0.0282 -0.0198 0.1857 -0.0836 0.1821 -0.0156 0.1204 0.1862 -0.0826 -0.0173 -0.1400 0.0287 -0.0477 -0.1882 0.0136 -0.0064 -0.0289 0.1219 69. (0.00062) RY*( 5) C 2 s( 1.27%)p15.51( 19.68%)d62.33( 79.06%) 0.0000 -0.0023 0.1030 0.0439 -0.0115 -0.0002 -0.0948 -0.1838 0.0351 -0.0045 -0.3312 0.0013 -0.0903 -0.0042 0.1527 0.1074 -0.0050 0.2531 -0.4838 0.1500 0.6373 0.2525 70. (0.00019) RY*( 6) C 2 s( 47.03%)p 0.47( 22.29%)d 0.65( 30.68%) 0.0000 -0.0035 0.0550 0.6772 -0.0928 -0.0209 -0.1751 -0.3612 -0.1601 0.0127 0.0924 0.1248 0.0065 0.0032 0.0431 -0.0220 -0.0951 -0.2262 0.1298 -0.2292 0.2457 -0.3548 71. (0.00017) RY*( 7) C 2 s( 4.91%)p17.35( 85.21%)d 2.01( 9.88%) 0.0000 0.0089 -0.1290 0.1796 -0.0117 0.0059 -0.0583 0.2480 0.3695 0.0012 -0.2272 0.3878 -0.5317 0.0006 0.0777 -0.3647 -0.1639 0.0217 -0.0380 -0.2540 -0.1292 0.1254 72. (0.00012) RY*( 8) C 2 s( 3.48%)p10.99( 38.28%)d16.72( 58.24%) 0.0000 0.0009 0.0394 -0.0255 0.1806 -0.0110 0.0982 -0.0743 0.4199 0.0172 0.1149 -0.0445 0.0651 0.0213 0.0580 0.1326 0.3874 0.5000 0.3043 -0.4287 0.1926 -0.1374 73. (0.00008) RY*( 9) C 2 s( 10.77%)p 3.38( 36.35%)d 4.91( 52.88%) 74. (0.00005) RY*(10) C 2 s( 25.98%)p 2.32( 60.37%)d 0.53( 13.65%) 75. (0.00006) RY*(11) C 2 s( 3.45%)p21.03( 72.51%)d 6.97( 24.04%) 76. (0.00003) RY*(12) C 2 s( 0.36%)p99.99( 45.46%)d99.99( 54.18%) 77. (0.00003) RY*(13) C 2 s( 8.32%)p 4.20( 34.92%)d 6.82( 56.76%) 78. (0.00000) RY*(14) C 2 s( 85.05%)p 0.14( 11.86%)d 0.04( 3.08%) 79. (0.00001) RY*(15) C 2 s( 8.43%)p 7.22( 60.89%)d 3.64( 30.68%) 80. (0.00001) RY*(16) C 2 s( 4.48%)p13.51( 60.51%)d 7.82( 35.01%) 81. (0.00000) RY*(17) C 2 s( 4.49%)p19.13( 85.82%)d 2.16( 9.69%) 82. (0.00342) RY*( 1) N 3 s( 1.78%)p54.02( 96.10%)d 1.19( 2.12%) 0.0000 0.0078 0.1330 0.0056 -0.0013 0.0100 -0.5424 0.0673 -0.0061 -0.0009 -0.5423 -0.0821 -0.0118 -0.0054 0.5992 0.0413 0.0218 -0.0490 -0.0095 -0.1164 -0.0714 0.0074 83. (0.00255) RY*( 2) N 3 s( 15.31%)p 4.71( 72.06%)d 0.83( 12.63%) 0.0000 -0.0084 0.3587 -0.1559 -0.0005 -0.0090 0.6739 0.0658 0.0014 0.0162 -0.4350 -0.1790 -0.0064 0.0030 0.1270 -0.1559 -0.0042 0.2499 0.1332 0.0191 -0.1205 0.1767 84. (0.00133) RY*( 3) N 3 s( 17.14%)p 4.33( 74.24%)d 0.50( 8.62%) 0.0000 0.0051 0.4026 0.0965 0.0022 0.0187 0.0803 0.0933 0.0277 0.0024 0.6446 -0.1526 -0.0094 0.0043 0.5268 -0.0982 -0.0110 -0.0238 0.0558 -0.1931 0.2072 0.0476 85. (0.00097) RY*( 4) N 3 s( 13.17%)p 3.30( 43.42%)d 3.30( 43.41%) 0.0000 0.0040 0.3582 -0.0580 0.0000 0.0054 -0.0232 0.2630 -0.0354 0.0096 -0.0148 0.3793 -0.0078 0.0066 -0.1427 0.4455 -0.0092 -0.1838 -0.2843 -0.0010 0.0493 0.5631 86. (0.00066) RY*( 5) N 3 s( 42.78%)p 0.79( 34.01%)d 0.54( 23.22%) 0.0000 0.0095 0.6491 -0.0797 -0.0019 0.0071 -0.3273 -0.1092 0.0107 -0.0009 0.0465 -0.1974 0.0412 -0.0068 -0.4039 -0.1104 -0.0517 0.2369 -0.2329 0.0133 -0.1982 -0.2869 87. (0.00051) RY*( 6) N 3 s( 0.22%)p99.99( 56.39%)d99.99( 43.39%) 0.0000 -0.0037 0.0201 0.0403 -0.0123 -0.0128 0.0235 -0.6995 0.0130 0.0061 -0.0474 0.0727 0.0384 0.0029 0.1717 0.1873 0.0096 0.3473 -0.2481 0.2520 0.4176 0.1175 88. (0.00033) RY*( 7) N 3 s( 1.34%)p20.32( 27.30%)d53.09( 71.35%) 0.0000 0.0010 0.0863 0.0770 0.0076 -0.0138 -0.2019 -0.0349 0.1057 -0.0127 -0.1560 -0.0503 0.0471 -0.0229 -0.3384 -0.2416 0.1308 0.0515 0.4264 -0.3956 0.5368 0.2905 89. (0.00028) RY*( 8) N 3 s( 82.77%)p 0.11( 9.05%)d 0.10( 8.18%) 0.0000 -0.0067 0.1512 0.8970 -0.0124 0.0063 0.1512 -0.1049 0.1376 0.0077 -0.1518 -0.0683 -0.0270 -0.0032 -0.0710 0.0603 0.0217 -0.2598 -0.0405 0.0268 -0.0909 -0.0609 90. (0.00019) RY*( 9) N 3 s( 2.16%)p20.75( 44.89%)d24.48( 52.95%) 0.0000 0.0001 0.1458 0.0008 -0.0196 0.0007 -0.0742 -0.4328 -0.1147 0.0077 0.1259 0.4542 0.1157 -0.0057 0.0620 -0.0447 0.0366 -0.0136 0.5052 -0.0599 -0.4998 0.1441 91. (0.00013) RY*(10) N 3 s( 2.42%)p21.45( 51.87%)d18.90( 45.71%) 0.0000 0.0048 0.0024 0.1518 0.0332 -0.0064 0.0141 0.3252 0.1845 -0.0064 0.0188 0.2158 0.2116 -0.0081 0.0351 0.4478 0.2917 0.5496 0.2274 -0.0374 0.0371 -0.3170 92. (0.00006) RY*(11) N 3 s( 0.50%)p59.98( 29.87%)d99.99( 69.63%) 93. (0.00004) RY*(12) N 3 s( 11.99%)p 1.91( 22.89%)d 5.43( 65.13%) 94. (0.00002) RY*(13) N 3 s( 0.25%)p99.99( 93.13%)d26.10( 6.61%) 95. (0.00001) RY*(14) N 3 s( 5.60%)p15.34( 85.98%)d 1.50( 8.41%) 96. (0.00001) RY*(15) N 3 s( 3.49%)p17.07( 59.53%)d10.60( 36.98%) 97. (0.00000) RY*(16) N 3 s( 98.80%)p 0.01( 0.93%)d 0.00( 0.27%) 98. (0.00000) RY*(17) N 3 s( 0.33%)p99.99( 98.48%)d 3.55( 1.19%) 99. (0.00884) RY*( 1) C 4 s( 26.85%)p 2.22( 59.69%)d 0.50( 13.46%) 0.0000 -0.0154 0.5170 -0.0305 0.0070 -0.0032 -0.1890 0.0046 0.0036 -0.0124 -0.4542 0.0869 -0.0023 0.0215 0.5822 0.0738 0.0482 -0.0470 -0.0709 0.1732 0.2185 0.2228 100. (0.00576) RY*( 2) C 4 s( 1.12%)p78.40( 88.10%)d 9.59( 10.78%) 0.0000 -0.0085 0.1048 -0.0038 -0.0132 -0.0062 0.0835 0.0406 -0.0094 -0.0149 0.7642 0.0156 0.0069 -0.0118 0.5358 -0.0154 0.0170 0.0886 0.0339 0.1854 -0.2350 0.0958 101. (0.00363) RY*( 3) C 4 s( 1.06%)p86.63( 91.82%)d 6.72( 7.12%) 0.0000 -0.0019 0.1024 0.0039 -0.0096 0.0621 0.9224 -0.0312 -0.0444 -0.0049 -0.2121 0.0325 0.0288 0.0042 0.1164 -0.0066 -0.0045 -0.1762 0.1196 -0.0584 -0.1498 -0.0054 102. (0.00220) RY*( 4) C 4 s( 33.48%)p 0.60( 20.03%)d 1.39( 46.49%) 0.0000 -0.0103 0.5768 -0.0419 -0.0177 -0.0100 -0.1816 0.1874 -0.0201 0.0387 0.1322 0.1400 0.0162 0.0145 -0.2897 0.0896 -0.0260 -0.3739 0.4663 -0.1824 -0.2577 -0.0892 103. (0.00188) RY*( 5) C 4 s( 22.94%)p 1.06( 24.21%)d 2.30( 52.84%) 0.0000 -0.0130 0.4779 -0.0243 -0.0177 0.0031 0.2023 -0.0574 0.0594 0.0014 0.2068 0.2334 -0.0184 0.0399 -0.3079 -0.0153 -0.0121 0.3321 -0.3239 0.2218 0.3633 -0.3634 104. (0.00037) RY*( 6) C 4 s( 4.27%)p15.32( 65.40%)d 7.11( 30.33%) 0.0000 -0.0051 0.1710 -0.1122 0.0287 0.0252 0.1018 0.3047 -0.0680 -0.0121 0.0379 -0.6995 0.1695 0.0078 -0.1178 -0.0099 -0.1096 0.3280 0.2737 0.0336 0.2575 0.2309 105. (0.00033) RY*( 7) C 4 s( 10.72%)p 5.24( 56.14%)d 3.09( 33.14%) 0.0000 0.0045 -0.2162 0.2443 -0.0269 0.0287 0.0439 0.5390 -0.0470 -0.0052 -0.0552 0.4517 -0.0886 0.0030 0.1232 0.1317 0.1358 0.3481 0.3821 -0.0929 0.2239 -0.0739 106. (0.00015) RY*( 8) C 4 s( 13.97%)p 4.80( 67.00%)d 1.36( 19.03%) 0.0000 -0.0014 -0.0201 0.3253 -0.1829 -0.0023 -0.0583 0.0325 0.1366 0.0148 -0.0482 -0.1428 0.6253 -0.0050 0.1017 -0.2973 0.3663 -0.1440 0.0727 0.1450 0.0217 -0.3779 107. (0.00016) RY*( 9) C 4 s( 0.88%)p99.99( 92.79%)d 7.15( 6.32%) 0.0000 -0.0061 -0.0534 0.0673 0.0376 -0.0046 -0.0225 -0.0431 -0.8714 -0.0037 0.0619 0.1506 0.3179 0.0053 -0.0457 0.0315 -0.1885 -0.1458 -0.0521 0.1139 0.1480 0.0662 108. (0.00011) RY*(10) C 4 s( 2.16%)p29.86( 64.55%)d15.40( 33.29%) 0.0000 -0.0076 -0.0066 -0.0409 0.1409 -0.0079 0.0077 0.2816 0.1107 -0.0165 -0.0901 0.2525 0.0364 0.0020 -0.1990 -0.6424 -0.1673 0.0066 -0.0325 0.4038 -0.1973 0.3602 109. (0.00011) RY*(11) C 4 s( 34.26%)p 0.58( 19.99%)d 1.34( 45.76%) 0.0000 -0.0141 -0.0178 0.5734 0.1153 -0.0141 0.0850 0.0708 0.2534 -0.0057 0.2007 -0.0316 -0.0278 0.0131 -0.1405 0.2358 -0.0750 -0.4220 -0.1285 0.0892 0.3560 0.3582 110. (0.00008) RY*(12) C 4 s( 19.05%)p 1.16( 22.03%)d 3.09( 58.92%) 111. (0.00005) RY*(13) C 4 s( 12.58%)p 4.19( 52.75%)d 2.75( 34.66%) 112. (0.00006) RY*(14) C 4 s( 24.66%)p 2.06( 50.83%)d 0.99( 24.51%) 113. (0.00001) RY*(15) C 4 s( 2.06%)p11.01( 22.70%)d36.50( 75.24%) 114. (0.00001) RY*(16) C 4 s( 12.18%)p 6.63( 80.83%)d 0.57( 6.99%) 115. (0.00000) RY*(17) C 4 s( 77.72%)p 0.28( 21.81%)d 0.01( 0.47%) 116. (0.00507) RY*( 1) N 5 s( 0.18%)p99.99( 96.85%)d16.54( 2.97%) 0.0000 0.0052 0.0341 0.0247 0.0001 0.0031 -0.4175 -0.2370 -0.0014 0.0037 -0.5699 0.0414 0.0016 -0.0030 0.6407 0.0298 0.0093 0.0793 -0.1325 -0.0126 0.0756 -0.0056 117. (0.00286) RY*( 2) N 5 s( 11.92%)p 6.43( 76.68%)d 0.96( 11.40%) 0.0000 0.0050 0.3378 0.0709 0.0001 -0.0187 0.7622 0.0399 0.0104 -0.0080 -0.2080 0.1425 -0.0075 -0.0073 0.2998 0.1736 0.0036 0.0674 0.2291 -0.0895 0.2170 -0.0428 118. (0.00150) RY*( 3) N 5 s( 13.35%)p 5.60( 74.78%)d 0.89( 11.87%) 0.0000 -0.0028 0.3476 -0.1124 0.0049 0.0136 -0.1265 0.1057 0.0178 -0.0115 -0.5849 0.1797 -0.0286 0.0032 -0.5740 0.1230 -0.0116 0.1985 0.1128 0.1863 -0.1489 0.0986 119. (0.00114) RY*( 4) N 5 s( 4.26%)p13.11( 55.89%)d 9.35( 39.85%) 0.0000 -0.0005 0.1963 0.0639 -0.0007 0.0029 -0.0386 0.4389 0.0013 -0.0158 -0.1442 -0.4352 0.0278 0.0055 0.1199 -0.3729 -0.0136 -0.0664 0.1970 -0.0233 -0.2899 -0.5202 120. (0.00073) RY*( 5) N 5 s( 52.06%)p 0.68( 35.63%)d 0.24( 12.31%) 0.0000 -0.0085 0.6933 0.1994 -0.0026 0.0081 -0.3330 0.1484 0.0025 0.0084 0.4292 0.1135 -0.0039 0.0081 0.1205 0.1079 -0.0022 0.0410 -0.0665 0.2433 0.2404 -0.0030 121. (0.00060) RY*( 6) N 5 s( 1.40%)p46.59( 65.16%)d23.91( 33.44%) 0.0000 -0.0005 0.1163 0.0160 0.0143 -0.0134 0.0832 -0.6360 -0.0068 0.0030 0.0874 0.0537 -0.0245 -0.0065 -0.1550 -0.4509 -0.0374 0.4101 0.0012 0.0894 0.0928 -0.3868 122. (0.00032) RY*( 7) N 5 s( 46.76%)p 0.55( 25.70%)d 0.59( 27.54%) 0.0000 -0.0064 0.0458 0.6823 -0.0037 0.0044 -0.0710 -0.2395 -0.1574 -0.0058 -0.1749 -0.2628 0.0537 -0.0089 -0.2558 -0.0213 -0.0357 -0.3550 0.1664 -0.2142 0.2525 0.1096 123. (0.00024) RY*( 8) N 5 s( 4.59%)p 2.60( 11.92%)d18.20( 83.49%) 0.0000 0.0018 -0.0856 0.1963 0.0000 -0.0091 -0.0999 -0.0602 -0.0312 0.0192 0.1576 -0.0133 -0.1306 0.0218 0.1958 -0.0263 -0.1502 0.3453 0.6641 0.0980 -0.3522 0.3756 124. (0.00025) RY*( 9) N 5 s( 45.03%)p 0.60( 26.98%)d 0.62( 27.99%) 0.0000 0.0054 -0.3361 0.5808 0.0032 0.0031 0.0114 0.3515 -0.0197 0.0073 -0.0365 0.3637 0.0681 -0.0063 -0.0249 0.0703 0.0425 0.4157 -0.2164 0.0293 -0.0009 -0.2437 125. (0.00016) RY*(10) N 5 s( 0.83%)p61.69( 50.91%)d58.49( 48.26%) 0.0000 -0.0007 0.0648 0.0636 -0.0027 0.0028 -0.0374 -0.3178 -0.0756 -0.0064 0.1025 0.1951 0.2772 -0.0031 0.0172 0.4774 0.2177 -0.2413 0.1312 -0.0100 -0.5031 -0.3925 126. (0.00009) RY*(11) N 5 s( 2.84%)p22.90( 65.05%)d11.30( 32.11%) 127. (0.00007) RY*(12) N 5 s( 5.73%)p 3.91( 22.38%)d12.56( 71.89%) 128. (0.00002) RY*(13) N 5 s( 9.53%)p 1.40( 13.35%)d 8.09( 77.12%) 129. (0.00000) RY*(14) N 5 s( 99.37%)p 0.01( 0.56%)d 0.00( 0.07%) 130. (0.00001) RY*(15) N 5 s( 1.60%)p57.27( 91.42%)d 4.38( 6.99%) 131. (0.00000) RY*(16) N 5 s( 0.51%)p99.99( 99.19%)d 0.57( 0.29%) 132. (0.00001) RY*(17) N 5 s( 0.10%)p99.99( 87.70%)d99.99( 12.20%) 133. (0.00062) RY*( 1) H 6 s( 94.06%)p 0.06( 5.94%) -0.0026 0.9687 -0.0479 -0.2267 0.0173 -0.0876 134. (0.00031) RY*( 2) H 6 s( 88.01%)p 0.14( 11.99%) 0.0062 0.1058 0.9321 0.2706 -0.2008 -0.0799 135. (0.00028) RY*( 3) H 6 s( 0.03%)p99.99( 99.97%) 0.0003 0.0162 0.0028 0.3513 0.7290 -0.5872 136. (0.00003) RY*( 4) H 6 s( 15.43%)p 5.48( 84.57%) 137. (0.00003) RY*( 5) H 6 s( 2.53%)p38.57( 97.47%) 138. (0.00048) RY*( 1) H 7 s( 86.82%)p 0.15( 13.18%) -0.0051 0.9189 -0.1546 0.3614 -0.0332 0.0040 139. (0.00033) RY*( 2) H 7 s( 92.56%)p 0.08( 7.44%) 0.0049 0.2302 0.9341 -0.1891 -0.0600 -0.1872 140. (0.00027) RY*( 3) H 7 s( 0.64%)p99.99( 99.36%) -0.0007 0.0791 -0.0094 -0.2816 -0.7610 0.5790 141. (0.00004) RY*( 4) H 7 s( 9.78%)p 9.22( 90.22%) 142. (0.00002) RY*( 5) H 7 s( 10.25%)p 8.76( 89.75%) 143. (0.00094) RY*( 1) H 8 s( 99.42%)p 0.01( 0.58%) -0.0010 0.9971 0.0021 -0.0194 0.0143 0.0723 144. (0.00029) RY*( 2) H 8 s( 5.98%)p15.71( 94.02%) -0.0123 -0.0257 0.2430 -0.3161 -0.8129 0.4236 145. (0.00010) RY*( 3) H 8 s( 86.13%)p 0.16( 13.87%) 146. (0.00007) RY*( 4) H 8 s( 8.25%)p11.13( 91.75%) 147. (0.00004) RY*( 5) H 8 s( 0.29%)p99.99( 99.71%) 148. (0.00264) RY*( 1) C 9 s( 0.67%)p99.99( 94.79%)d 6.82( 4.55%) 0.0000 -0.0027 -0.0360 0.0732 -0.0005 -0.0078 0.3896 -0.0100 -0.0006 -0.0080 0.4469 -0.0173 -0.0087 -0.0153 0.7716 0.0094 -0.0146 -0.0241 -0.1585 0.0888 -0.1083 0.0114 149. (0.00168) RY*( 2) C 9 s( 6.26%)p10.55( 66.05%)d 4.42( 27.69%) 0.0000 0.0016 0.2294 -0.0994 -0.0083 0.0011 -0.6296 -0.0042 -0.0282 0.0268 -0.2209 -0.0230 -0.0594 -0.0150 0.4501 0.0421 0.0718 0.0450 -0.2076 0.2569 0.4015 0.0680 150. (0.00070) RY*( 3) C 9 s( 12.90%)p 6.45( 83.28%)d 0.30( 3.82%) 0.0000 -0.0067 0.3502 -0.0743 0.0290 -0.0469 -0.4060 0.1871 0.1443 0.0251 0.7377 -0.0824 -0.0756 0.0028 -0.2091 -0.0863 0.0375 -0.0943 0.0405 -0.0468 -0.1587 0.0166 151. (0.00026) RY*( 4) C 9 s( 11.09%)p 4.56( 50.57%)d 3.46( 38.34%) 0.0000 -0.0017 -0.0738 0.3227 0.0366 0.0143 0.1289 -0.0686 0.3117 -0.0083 0.1792 -0.2732 -0.2925 0.0030 -0.2037 0.3801 -0.0928 0.4472 -0.1784 0.1167 0.3707 0.0225 152. (0.00012) RY*( 5) C 9 s( 1.58%)p48.78( 77.01%)d13.56( 21.41%) 0.0000 0.0011 0.1034 -0.0696 0.0161 0.0125 0.1938 0.0022 0.0927 -0.0135 -0.1060 -0.5145 0.0346 -0.0162 -0.0917 -0.6132 0.2484 0.0434 -0.3350 0.0072 0.0390 0.3138 153. (0.00008) RY*( 6) C 9 s( 41.22%)p 0.31( 12.74%)d 1.12( 46.04%) 154. (0.00006) RY*( 7) C 9 s( 9.37%)p 6.75( 63.27%)d 2.92( 27.37%) 155. (0.00005) RY*( 8) C 9 s( 5.76%)p 6.64( 38.23%)d 9.72( 56.01%) 156. (0.00002) RY*( 9) C 9 s( 68.38%)p 0.19( 13.31%)d 0.27( 18.31%) 157. (0.00001) RY*(10) C 9 s( 0.68%)p99.99( 74.95%)d35.67( 24.37%) 158. (0.00000) RY*(11) C 9 s( 8.27%)p10.64( 88.00%)d 0.45( 3.73%) 159. (0.00000) RY*(12) C 9 s( 1.06%)p86.02( 91.46%)d 7.03( 7.47%) 160. (0.00001) RY*(13) C 9 s( 3.58%)p11.86( 42.42%)d15.09( 54.00%) 161. (0.00000) RY*(14) C 9 s( 24.66%)p 1.78( 43.81%)d 1.28( 31.53%) 162. (0.00000) RY*(15) C 9 s( 0.98%)p18.11( 17.80%)d82.60( 81.21%) 163. (0.00000) RY*(16) C 9 s( 96.60%)p 0.03( 2.96%)d 0.00( 0.44%) 164. (0.00000) RY*(17) C 9 s( 6.87%)p 5.82( 40.00%)d 7.73( 53.13%) 165. (0.00051) RY*( 1) H 10 s( 90.47%)p 0.11( 9.53%) -0.0044 0.9509 -0.0192 0.1240 0.2453 0.1405 166. (0.00012) RY*( 2) H 10 s( 89.56%)p 0.12( 10.44%) 0.0020 0.1005 0.9410 0.0581 -0.2065 -0.2415 167. (0.00009) RY*( 3) H 10 s( 2.90%)p33.54( 97.10%) 168. (0.00004) RY*( 4) H 10 s( 0.62%)p99.99( 99.38%) 169. (0.00003) RY*( 5) H 10 s( 16.48%)p 5.07( 83.52%) 170. (0.00058) RY*( 1) H 11 s( 92.28%)p 0.08( 7.72%) 0.0048 0.9606 0.0017 -0.0917 -0.0467 0.2582 171. (0.00012) RY*( 2) H 11 s( 92.03%)p 0.09( 7.97%) 0.0000 -0.0109 0.9593 -0.2339 -0.1394 -0.0743 172. (0.00009) RY*( 3) H 11 s( 7.33%)p12.64( 92.67%) 173. (0.00005) RY*( 4) H 11 s( 0.84%)p99.99( 99.16%) 174. (0.00004) RY*( 5) H 11 s( 7.55%)p12.24( 92.45%) 175. (0.00099) RY*( 1) H 12 s( 98.45%)p 0.02( 1.55%) -0.0054 0.9922 -0.0003 -0.0895 -0.0863 -0.0057 176. (0.00017) RY*( 2) H 12 s( 88.59%)p 0.13( 11.41%) 0.0029 0.0093 0.9412 -0.1295 0.2501 -0.1864 177. (0.00010) RY*( 3) H 12 s( 1.27%)p77.62( 98.73%) 0.0138 0.1119 0.0024 0.9185 0.3443 -0.1584 178. (0.00004) RY*( 4) H 12 s( 8.29%)p11.07( 91.71%) 179. (0.00004) RY*( 5) H 12 s( 3.43%)p28.18( 96.57%) 180. (0.00478) RY*( 1) C 13 s( 0.19%)p99.99( 95.66%)d22.13( 4.15%) 0.0000 0.0010 -0.0166 0.0386 -0.0103 0.0056 -0.3420 -0.0356 0.0113 -0.0282 0.8280 0.0097 0.0206 -0.0125 0.3847 -0.0529 -0.0199 0.1115 -0.0004 0.1340 0.0634 0.0842 181. (0.00249) RY*( 2) C 13 s( 11.49%)p 5.53( 63.52%)d 2.17( 24.98%) 0.0000 0.0021 0.3359 -0.0371 -0.0266 -0.0020 -0.5703 -0.1091 0.0153 -0.0039 -0.0117 0.0262 0.0207 0.0166 -0.5428 0.0234 -0.0330 0.2326 -0.1365 0.0303 0.3114 -0.2815 182. (0.00109) RY*( 3) C 13 s( 4.04%)p21.87( 88.27%)d 1.90( 7.69%) 0.0000 0.0125 0.1977 -0.0321 0.0100 -0.0045 -0.5058 0.2994 0.0712 0.0028 -0.4391 -0.0496 -0.0499 -0.0009 0.5768 0.0062 0.0410 -0.0349 0.2585 -0.0405 0.0314 -0.0787 183. (0.00071) RY*( 4) C 13 s( 64.05%)p 0.52( 33.35%)d 0.04( 2.60%) 0.0000 -0.0115 0.7795 0.1801 0.0149 0.0409 0.4056 0.1578 -0.2739 -0.0065 0.1218 -0.1421 -0.0672 0.0226 0.1200 0.0884 0.0710 0.0477 -0.0186 0.0262 0.1468 -0.0337 184. (0.00050) RY*( 5) C 13 s( 12.53%)p 5.50( 68.88%)d 1.48( 18.59%) 0.0000 -0.0005 -0.1388 0.3255 0.0099 -0.0047 -0.1523 0.6569 -0.1266 0.0029 0.1453 0.1299 -0.0821 -0.0141 -0.3363 0.1734 0.1733 -0.3810 0.0980 0.0453 0.0397 0.1658 185. (0.00036) RY*( 6) C 13 s( 12.47%)p 2.59( 32.30%)d 4.43( 55.23%) 0.0000 0.0025 -0.1243 0.3283 0.0386 -0.0273 -0.1438 -0.0292 -0.2106 0.0085 -0.0244 -0.2125 -0.2364 -0.0022 0.0193 0.3343 0.2064 0.4631 -0.2057 -0.3303 -0.4318 -0.0047 186. (0.00022) RY*( 7) C 13 s( 1.13%)p22.48( 25.49%)d64.72( 73.38%) 0.0000 -0.0023 0.0562 0.0737 -0.0524 0.0134 0.0849 -0.0053 -0.0128 0.0236 0.1760 0.3364 -0.1256 0.0089 -0.1009 -0.0452 -0.2729 0.0543 0.6101 -0.2927 -0.2673 -0.4489 187. (0.00016) RY*( 8) C 13 s( 11.15%)p 6.92( 77.14%)d 1.05( 11.71%) 0.0000 0.0027 0.2044 0.2535 -0.0743 -0.0049 -0.0194 -0.2216 0.2153 -0.0112 -0.1168 0.7774 -0.0112 -0.0029 0.0942 0.1401 0.1698 0.0635 -0.1348 0.1109 -0.0876 0.2736 188. (0.00012) RY*( 9) C 13 s( 7.23%)p 8.30( 60.00%)d 4.53( 32.77%) 0.0000 -0.0031 -0.1664 0.1894 0.0936 0.0160 0.2347 0.3572 0.4691 -0.0045 -0.0113 -0.0042 0.2454 0.0080 0.0634 0.2786 -0.2343 0.4626 -0.0250 0.0882 0.2852 -0.1548 189. (0.00009) RY*(10) C 13 s( 15.90%)p 4.91( 78.12%)d 0.38( 5.98%) 190. (0.00007) RY*(11) C 13 s( 5.58%)p 8.65( 48.24%)d 8.28( 46.18%) 191. (0.00003) RY*(12) C 13 s( 14.83%)p 2.88( 42.72%)d 2.86( 42.45%) 192. (0.00001) RY*(13) C 13 s( 16.76%)p 1.33( 22.31%)d 3.63( 60.93%) 193. (0.00002) RY*(14) C 13 s( 26.78%)p 1.92( 51.34%)d 0.82( 21.87%) 194. (0.00002) RY*(15) C 13 s( 8.92%)p 2.10( 18.69%)d 8.12( 72.39%) 195. (0.00000) RY*(16) C 13 s( 84.63%)p 0.07( 5.69%)d 0.11( 9.68%) 196. (0.00000) RY*(17) C 13 s( 2.22%)p39.96( 88.81%)d 4.04( 8.97%) 197. (0.00131) RY*( 1) H 14 s( 99.03%)p 0.01( 0.97%) -0.0038 0.9951 0.0004 0.0441 -0.0014 -0.0879 198. (0.00011) RY*( 2) H 14 s( 86.62%)p 0.15( 13.38%) 0.0021 -0.0061 0.9307 -0.0607 0.3463 -0.1009 199. (0.00010) RY*( 3) H 14 s( 0.95%)p99.99( 99.05%) 200. (0.00006) RY*( 4) H 14 s( 12.22%)p 7.18( 87.78%) 201. (0.00004) RY*( 5) H 14 s( 1.22%)p80.81( 98.78%) 202. (0.00115) RY*( 1) H 15 s( 97.94%)p 0.02( 2.06%) -0.0043 0.9896 0.0001 0.0604 0.1142 -0.0625 203. (0.00011) RY*( 2) H 15 s( 76.58%)p 0.31( 23.42%) 0.0005 0.0221 0.8748 -0.2528 -0.2417 -0.3345 204. (0.00009) RY*( 3) H 15 s( 7.07%)p13.15( 92.93%) 205. (0.00005) RY*( 4) H 15 s( 2.84%)p34.22( 97.16%) 206. (0.00005) RY*( 5) H 15 s( 15.61%)p 5.40( 84.39%) 207. (0.00299) RY*( 1) C 16 s( 14.06%)p 5.62( 79.10%)d 0.49( 6.83%) 0.0000 -0.0037 0.3750 0.0015 -0.0034 -0.0056 -0.6224 -0.0734 0.0081 -0.0026 -0.0914 -0.0063 0.0194 -0.0137 0.6207 -0.0624 0.0052 0.1022 -0.1587 -0.1219 0.0738 -0.1113 208. (0.00263) RY*( 2) C 16 s( 5.48%)p15.34( 84.15%)d 1.89( 10.37%) 0.0000 -0.0008 0.2310 0.0375 -0.0085 -0.0106 0.1602 -0.0518 0.0008 0.0301 -0.8861 0.0650 -0.0389 0.0040 -0.1197 -0.0734 -0.0377 0.1635 -0.0916 0.1992 0.1019 0.1360 209. (0.00162) RY*( 3) C 16 s( 17.65%)p 4.37( 77.14%)d 0.30( 5.21%) 0.0000 -0.0028 0.3982 0.1310 0.0287 0.0011 0.7220 -0.0752 -0.0592 0.0018 0.1640 -0.0086 -0.0094 -0.0165 0.4563 0.0723 0.0131 0.0537 0.0452 -0.0345 0.1396 -0.1628 210. (0.00042) RY*( 4) C 16 s( 31.00%)p 2.16( 66.94%)d 0.07( 2.06%) 0.0000 -0.0032 -0.0417 0.5526 -0.0535 0.0056 -0.0099 0.7117 -0.1953 -0.0020 -0.0352 0.1062 0.0192 0.0082 0.1030 -0.2253 -0.2242 -0.0828 -0.0024 -0.0329 -0.0992 0.0532 211. (0.00040) RY*( 5) C 16 s( 48.84%)p 0.95( 46.31%)d 0.10( 4.85%) 0.0000 -0.0009 0.6789 0.1597 0.0442 -0.0029 -0.1361 0.0306 -0.0334 0.0036 0.2429 0.0086 -0.0560 -0.0316 -0.5936 -0.1285 0.1022 0.0509 -0.0423 -0.0800 0.1575 -0.1137 212. (0.00018) RY*( 6) C 16 s( 9.39%)p 9.26( 86.92%)d 0.39( 3.69%) 0.0000 -0.0007 -0.1660 0.2573 -0.0130 -0.0047 -0.0179 -0.5529 -0.4238 -0.0043 0.0248 -0.0888 -0.0210 0.0030 -0.0065 -0.5717 -0.2183 -0.0364 0.1558 -0.0469 0.0952 -0.0072 213. (0.00016) RY*( 7) C 16 s( 2.96%)p11.85( 35.01%)d20.99( 62.04%) 0.0000 0.0014 -0.0272 0.1491 0.0811 -0.0006 -0.0724 -0.1068 -0.2647 0.0077 0.0870 0.4304 -0.0854 0.0016 -0.0125 0.2387 0.0775 0.6625 0.2253 0.0994 -0.3477 0.0008 214. (0.00012) RY*( 8) C 16 s( 3.97%)p19.72( 78.29%)d 4.47( 17.74%) 0.0000 -0.0015 0.0674 0.1723 -0.0739 0.0071 0.0743 -0.1837 0.6722 0.0010 0.0607 0.1084 0.3277 -0.0045 -0.0287 -0.2052 -0.3549 0.1829 -0.0208 -0.1955 -0.2902 0.1452 215. (0.00010) RY*( 9) C 16 s( 17.35%)p 3.26( 56.58%)d 1.50( 26.07%) 216. (0.00006) RY*(10) C 16 s( 4.34%)p 7.29( 31.68%)d14.73( 63.98%) 217. (0.00003) RY*(11) C 16 s( 8.22%)p 6.33( 52.04%)d 4.83( 39.74%) 218. (0.00003) RY*(12) C 16 s( 16.99%)p 0.87( 14.76%)d 4.02( 68.25%) 219. (0.00000) RY*(13) C 16 s( 87.49%)p 0.12( 10.91%)d 0.02( 1.60%) 220. (0.00001) RY*(14) C 16 s( 29.52%)p 2.17( 64.09%)d 0.22( 6.40%) 221. (0.00001) RY*(15) C 16 s( 1.05%)p10.92( 11.48%)d83.20( 87.47%) 222. (0.00000) RY*(16) C 16 s( 0.29%)p99.99( 97.84%)d 6.43( 1.87%) 223. (0.00001) RY*(17) C 16 s( 1.30%)p 5.55( 7.24%)d70.16( 91.46%) 224. (0.00171) RY*( 1) H 17 s( 98.07%)p 0.02( 1.93%) -0.0050 0.9903 0.0004 0.0098 0.0491 0.1297 225. (0.00014) RY*( 2) H 17 s( 29.35%)p 2.41( 70.65%) 0.0002 -0.0150 0.5415 0.8266 0.1526 -0.0075 226. (0.00011) RY*( 3) H 17 s( 51.04%)p 0.96( 48.96%) 0.0018 0.0151 0.7143 -0.3583 -0.5864 0.1320 227. (0.00005) RY*( 4) H 17 s( 18.93%)p 4.28( 81.07%) 228. (0.00004) RY*( 5) H 17 s( 2.65%)p36.80( 97.35%) 229. (0.00126) RY*( 1) H 18 s( 97.42%)p 0.03( 2.58%) -0.0066 0.9870 0.0061 0.0830 -0.1105 0.0816 230. (0.00025) RY*( 2) H 18 s( 89.42%)p 0.12( 10.58%) -0.0042 -0.0310 0.9451 0.3068 -0.0597 -0.0900 231. (0.00009) RY*( 3) H 18 s( 10.87%)p 8.20( 89.13%) 232. (0.00005) RY*( 4) H 18 s( 1.10%)p90.31( 98.90%) 233. (0.00002) RY*( 5) H 18 s( 1.24%)p79.79( 98.76%) 234. (0.00245) RY*( 1) C 19 s( 12.67%)p 6.15( 77.86%)d 0.75( 9.48%) 0.0000 0.0044 0.3497 0.0653 0.0093 0.0057 0.2570 0.0517 -0.0106 -0.0162 0.6921 0.0176 0.0292 0.0160 -0.4782 -0.0157 0.0111 0.1859 -0.1687 0.0699 0.1609 -0.0312 235. (0.00224) RY*( 2) C 19 s( 3.69%)p22.62( 83.55%)d 3.45( 12.75%) 0.0000 0.0016 0.1915 0.0162 -0.0016 -0.0040 0.4093 0.0313 0.0156 0.0221 -0.6088 0.0452 -0.0542 0.0189 -0.5380 0.0272 -0.0057 -0.0185 -0.0243 -0.2727 0.0128 -0.2282 236. (0.00079) RY*( 3) C 19 s( 11.27%)p 6.59( 74.29%)d 1.28( 14.44%) 0.0000 -0.0128 0.3254 -0.0754 -0.0320 -0.0041 -0.7571 0.1197 0.2229 -0.0063 -0.1303 0.0109 0.0993 0.0193 -0.2425 0.1121 -0.0834 0.1059 0.1052 0.0576 0.2672 -0.2176 237. (0.00033) RY*( 4) C 19 s( 43.37%)p 1.20( 52.07%)d 0.11( 4.56%) 0.0000 -0.0030 -0.4462 0.4813 -0.0545 0.0066 -0.0980 0.4517 0.0369 0.0072 0.0473 0.1191 -0.1532 -0.0137 -0.2383 0.0066 0.4568 -0.0435 0.1836 0.0234 0.0972 -0.0053 238. (0.00023) RY*( 5) C 19 s( 21.87%)p 2.92( 63.92%)d 0.65( 14.21%) 0.0000 0.0001 0.4493 0.1289 -0.0149 0.0165 0.2044 0.5013 -0.2202 -0.0054 -0.1059 0.0298 -0.0964 0.0199 0.5231 -0.0042 0.0432 0.1305 0.0216 0.0164 0.3277 -0.1300 239. (0.00017) RY*( 6) C 19 s( 41.63%)p 1.12( 46.47%)d 0.29( 11.90%) 0.0000 0.0004 0.3628 0.5336 0.0047 -0.0017 0.0700 -0.3190 0.4693 -0.0035 -0.0385 -0.2478 0.0427 0.0047 0.1377 0.1337 0.1902 -0.2698 0.0527 -0.0034 0.0183 0.2076 240. (0.00012) RY*( 7) C 19 s( 5.65%)p 0.99( 5.58%)d15.70( 88.76%) 0.0000 -0.0001 0.1360 0.1950 -0.0037 -0.0010 -0.0235 -0.1008 0.0391 0.0009 0.0149 0.1713 0.0428 0.0047 0.0819 0.0186 0.0717 0.6830 0.3491 -0.1585 -0.5195 -0.0655 241. (0.00008) RY*( 8) C 19 s( 11.45%)p 2.20( 25.14%)d 5.54( 63.41%) 242. (0.00003) RY*( 9) C 19 s( 6.42%)p12.51( 80.25%)d 2.08( 13.34%) 243. (0.00000) RY*(10) C 19 s( 98.64%)p 0.01( 0.72%)d 0.01( 0.64%) 244. (0.00000) RY*(11) C 19 s( 0.07%)p99.99( 95.99%)d57.01( 3.94%) 245. (0.00000) RY*(12) C 19 s( 20.77%)p 3.77( 78.39%)d 0.04( 0.84%) 246. (0.00001) RY*(13) C 19 s( 6.43%)p 8.52( 54.77%)d 6.04( 38.80%) 247. (0.00000) RY*(14) C 19 s( 3.14%)p30.31( 95.12%)d 0.56( 1.74%) 248. (0.00000) RY*(15) C 19 s( 1.99%)p 6.37( 12.66%)d42.97( 85.35%) 249. (0.00001) RY*(16) C 19 s( 6.50%)p 6.64( 43.14%)d 7.74( 50.36%) 250. (0.00000) RY*(17) C 19 s( 4.35%)p 2.42( 10.53%)d19.59( 85.12%) 251. (0.00169) RY*( 1) H 20 s( 97.17%)p 0.03( 2.83%) 0.0051 0.9857 -0.0002 -0.0386 0.0013 0.1637 252. (0.00012) RY*( 2) H 20 s( 78.83%)p 0.27( 21.17%) 0.0010 -0.0129 0.8878 -0.4290 0.1646 -0.0238 253. (0.00009) RY*( 3) H 20 s( 7.94%)p11.60( 92.06%) 254. (0.00005) RY*( 4) H 20 s( 12.68%)p 6.88( 87.32%) 255. (0.00004) RY*( 5) H 20 s( 3.41%)p28.32( 96.59%) 256. (0.00181) RY*( 1) H 21 s( 97.48%)p 0.03( 2.52%) 0.0051 0.9873 -0.0001 -0.0097 -0.1119 0.1120 257. (0.00011) RY*( 2) H 21 s( 88.50%)p 0.13( 11.50%) 0.0022 -0.0033 0.9407 -0.0109 -0.2535 -0.2249 258. (0.00011) RY*( 3) H 21 s( 0.26%)p99.99( 99.74%) 0.0048 0.0488 0.0126 0.9681 0.1652 -0.1813 259. (0.00004) RY*( 4) H 21 s( 7.41%)p12.49( 92.59%) 260. (0.00004) RY*( 5) H 21 s( 6.38%)p14.67( 93.62%) 261. (0.00243) RY*( 1) C 22 s( 2.60%)p34.13( 88.74%)d 3.33( 8.66%) 0.0000 0.0082 0.1602 0.0160 -0.0038 -0.0170 0.8267 0.0195 0.0029 0.0009 0.0945 0.0110 -0.0016 -0.0167 0.4402 -0.0073 0.0093 0.1114 0.0078 0.0263 0.2042 -0.1783 262. (0.00101) RY*( 2) C 22 s( 0.03%)p99.99( 80.27%)d99.99( 19.70%) 0.0000 -0.0001 0.0000 0.0059 0.0173 -0.0076 0.2354 0.0162 0.0166 0.0224 -0.8131 -0.0581 -0.0579 0.0064 -0.2786 -0.0169 -0.0162 -0.0390 -0.1379 0.3124 0.1909 0.2060 263. (0.00028) RY*( 3) C 22 s( 10.15%)p 8.78( 89.13%)d 0.07( 0.71%) 0.0000 0.0075 0.3052 -0.0774 0.0484 0.0135 0.2689 -0.2285 -0.1305 0.0084 0.3197 -0.1462 -0.1093 -0.0184 -0.7171 0.2333 0.2122 0.0190 0.0337 0.0196 0.0367 -0.0624 264. (0.00013) RY*( 4) C 22 s( 18.26%)p 3.57( 65.22%)d 0.90( 16.52%) 0.0000 -0.0002 0.2990 0.3052 0.0106 0.0210 0.1212 0.2737 0.2147 0.0089 0.1318 0.2189 0.1923 -0.0131 -0.2879 -0.4704 -0.3308 0.0583 -0.2901 -0.2017 -0.0670 0.1802 265. (0.00004) RY*( 5) C 22 s( 33.53%)p 1.12( 37.52%)d 0.86( 28.95%) 266. (0.00000) RY*( 6) C 22 s( 5.10%)p18.52( 94.39%)d 0.10( 0.51%) 267. (0.00001) RY*( 7) C 22 s( 1.27%)p 1.51( 1.92%)d76.15( 96.81%) 268. (0.00000) RY*( 8) C 22 s( 1.01%)p97.60( 98.32%)d 0.67( 0.68%) 269. (0.00000) RY*( 9) C 22 s( 1.94%)p50.45( 97.89%)d 0.09( 0.17%) 270. (0.00001) RY*(10) C 22 s( 99.76%)p 0.00( 0.23%)d 0.00( 0.01%) 271. (0.00000) RY*(11) C 22 s( 31.55%)p 0.91( 28.65%)d 1.26( 39.79%) 272. (0.00000) RY*(12) C 22 s( 1.72%)p56.88( 97.72%)d 0.33( 0.56%) 273. (0.00000) RY*(13) C 22 s( 80.51%)p 0.23( 18.29%)d 0.01( 1.20%) 274. (0.00000) RY*(14) C 22 s( 9.78%)p 6.89( 67.38%)d 2.34( 22.84%) 275. (0.00000) RY*(15) C 22 s( 0.74%)p23.28( 17.32%)d99.99( 81.94%) 276. (0.00000) RY*(16) C 22 s( 0.70%)p10.79( 7.57%)d99.99( 91.73%) 277. (0.00000) RY*(17) C 22 s( 1.33%)p 7.50( 9.94%)d66.94( 88.74%) 278. (0.00083) RY*( 1) H 23 s( 91.49%)p 0.09( 8.51%) 0.0042 0.9565 -0.0021 0.2800 0.0790 -0.0225 279. (0.00012) RY*( 2) H 23 s( 75.20%)p 0.33( 24.80%) 0.0026 0.0135 0.8670 0.0295 -0.1066 0.4856 280. (0.00005) RY*( 3) H 23 s( 0.63%)p99.99( 99.37%) 281. (0.00006) RY*( 4) H 23 s( 23.82%)p 3.20( 76.18%) 282. (0.00002) RY*( 5) H 23 s( 8.89%)p10.25( 91.11%) 283. (0.00113) RY*( 1) H 24 s( 95.59%)p 0.05( 4.41%) -0.0041 0.9777 -0.0029 -0.0628 0.0483 0.1945 284. (0.00013) RY*( 2) H 24 s( 76.37%)p 0.31( 23.63%) 0.0041 0.0352 0.8732 -0.1350 -0.4575 -0.0938 285. (0.00007) RY*( 3) H 24 s( 8.98%)p10.13( 91.02%) 286. (0.00005) RY*( 4) H 24 s( 11.14%)p 7.98( 88.86%) 287. (0.00003) RY*( 5) H 24 s( 7.94%)p11.59( 92.06%) 288. (0.00104) RY*( 1) H 25 s( 95.62%)p 0.05( 4.38%) -0.0039 0.9778 -0.0028 0.0020 -0.1686 0.1241 289. (0.00013) RY*( 2) H 25 s( 72.83%)p 0.37( 27.17%) 0.0051 0.0398 0.8525 -0.3839 0.3203 0.1473 290. (0.00006) RY*( 3) H 25 s( 8.69%)p10.51( 91.31%) 291. (0.00004) RY*( 4) H 25 s( 19.08%)p 4.24( 80.92%) 292. (0.00004) RY*( 5) H 25 s( 3.80%)p25.34( 96.20%) 293. (0.00056) RY*( 1)Cl 26 s( 14.08%)p 4.17( 58.74%)d 1.93( 27.18%) 0.0000 0.0000 -0.0012 0.2985 0.2252 -0.0314 0.0003 0.0000 -0.0013 -0.2127 -0.0490 -0.0050 0.0014 0.0000 -0.0045 -0.6376 0.0028 0.0853 0.0193 0.0000 0.0005 0.3498 0.0540 -0.0107 -0.0036 -0.2074 0.1003 0.2990 0.3399 0.1175 294. (0.00014) RY*( 2)Cl 26 s( 65.36%)p 0.27( 17.78%)d 0.26( 16.86%) 0.0000 0.0000 -0.0004 0.7298 -0.3434 -0.0548 0.0001 0.0000 0.0026 0.0123 0.0580 0.0161 -0.0133 0.0000 0.0091 0.3347 0.1920 -0.0369 -0.0181 0.0000 -0.0035 0.1345 -0.0482 0.0494 0.0193 -0.2525 -0.0203 0.0511 0.0226 -0.3183 295. (0.00006) RY*( 3)Cl 26 s( 3.18%)p28.74( 91.29%)d 1.74( 5.53%) 296. (0.00007) RY*( 4)Cl 26 s( 10.75%)p 5.96( 64.11%)d 2.34( 25.14%) 297. (0.00003) RY*( 5)Cl 26 s( 9.23%)p 2.82( 26.06%)d 7.01( 64.71%) 298. (0.00003) RY*( 6)Cl 26 s( 19.77%)p 1.03( 20.31%)d 3.03( 59.92%) 299. (0.00003) RY*( 7)Cl 26 s( 1.97%)p46.88( 92.40%)d 2.85( 5.62%) 300. (0.00000) RY*( 8)Cl 26 s( 0.02%)p99.99( 99.84%)d 6.48( 0.14%) 301. (0.00000) RY*( 9)Cl 26 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 302. (0.00001) RY*(10)Cl 26 s( 0.73%)p99.99( 95.97%)d 4.56( 3.31%) 303. (0.00001) RY*(11)Cl 26 s( 0.91%)p99.99( 97.73%)d 1.49( 1.35%) 304. (0.00000) RY*(12)Cl 26 s( 0.12%)p99.99( 99.69%)d 1.53( 0.19%) 305. (0.00001) RY*(13)Cl 26 s( 76.69%)p 0.15( 11.26%)d 0.16( 12.05%) 306. (0.00000) RY*(14)Cl 26 s( 3.46%)p21.83( 75.53%)d 6.07( 21.01%) 307. (0.00000) RY*(15)Cl 26 s( 0.51%)p99.99( 99.33%)d 0.31( 0.16%) 308. (0.00000) RY*(16)Cl 26 s( 0.02%)p99.99( 99.92%)d 2.88( 0.06%) 309. (0.00001) RY*(17)Cl 26 s( 90.70%)p 0.05( 4.36%)d 0.05( 4.94%) 310. (0.00000) RY*(18)Cl 26 s( 0.11%)p30.37( 3.34%)d99.99( 96.55%) 311. (0.00001) RY*(19)Cl 26 s( 0.79%)p20.02( 15.84%)d99.99( 83.37%) 312. (0.00000) RY*(20)Cl 26 s( 0.22%)p99.99( 99.30%)d 2.18( 0.48%) 313. (0.00001) RY*(21)Cl 26 s( 1.38%)p19.69( 27.21%)d51.66( 71.40%) 314. (0.00885) BD*( 1) C 1- C 2 ( 50.01%) 0.7072* C 1 s( 37.84%)p 1.64( 62.07%)d 0.00( 0.09%) 0.0000 0.6148 0.0195 -0.0033 0.0003 -0.7490 0.0104 0.0066 -0.0038 0.1628 0.0211 -0.0065 0.0025 -0.1774 0.0332 -0.0025 -0.0002 -0.0178 0.0035 0.0024 0.0201 -0.0139 ( 49.99%) -0.7071* C 2 s( 37.94%)p 1.63( 61.96%)d 0.00( 0.10%) 0.0000 0.6157 0.0183 -0.0027 0.0006 0.7223 -0.0050 -0.0096 0.0046 -0.3011 0.0266 0.0003 -0.0009 0.0742 0.0305 -0.0060 0.0015 -0.0135 0.0137 -0.0004 0.0221 -0.0114 315. (0.25150) BD*( 2) C 1- C 2 ( 49.76%) 0.7054* C 1 s( 0.03%)p99.99( 99.91%)d 2.06( 0.06%) 0.0000 -0.0170 -0.0040 0.0004 -0.0004 -0.3164 -0.0116 -0.0023 -0.0020 -0.7209 -0.0218 -0.0108 0.0001 0.6150 0.0177 0.0080 0.0011 0.0122 -0.0144 0.0046 0.0152 0.0037 ( 50.24%) -0.7088* C 2 s( 0.04%)p99.99( 99.90%)d 1.62( 0.06%) 0.0000 -0.0196 -0.0041 -0.0004 -0.0004 -0.3441 -0.0091 -0.0041 -0.0003 -0.7171 -0.0231 -0.0127 0.0003 0.6043 0.0178 0.0081 0.0013 -0.0153 0.0099 -0.0096 -0.0095 0.0117 316. (0.02391) BD*( 1) C 1- N 5 ( 63.66%) 0.7979* C 1 s( 26.80%)p 2.73( 73.05%)d 0.01( 0.15%) 0.0001 -0.5175 -0.0091 -0.0115 0.0001 -0.3521 0.0405 -0.0050 -0.0005 -0.4009 0.0034 0.0069 -0.0001 -0.6655 0.0340 0.0033 0.0001 -0.0062 -0.0164 -0.0313 0.0033 -0.0154 ( 36.34%) -0.6028* N 5 s( 31.90%)p 2.13( 68.04%)d 0.00( 0.06%) 0.0001 -0.5648 0.0007 0.0007 0.0001 0.2052 0.0184 -0.0049 -0.0002 0.4654 -0.0134 0.0025 0.0012 0.6490 -0.0004 -0.0022 0.0012 -0.0050 -0.0136 -0.0169 -0.0009 -0.0109 317. (0.00937) BD*( 1) C 1- H 6 ( 38.56%) 0.6209* C 1 s( 35.28%)p 1.83( 64.64%)d 0.00( 0.07%) -0.0003 0.5937 -0.0183 -0.0032 -0.0003 0.4600 0.0092 -0.0053 -0.0027 -0.5393 -0.0044 0.0025 0.0028 -0.3792 0.0015 0.0018 0.0012 -0.0187 -0.0119 0.0140 -0.0022 -0.0057 ( 61.44%) -0.7839* H 6 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0009 0.0009 -0.0115 0.0150 0.0124 318. (0.02170) BD*( 1) C 2- N 3 ( 63.67%) 0.7979* C 2 s( 26.86%)p 2.72( 72.99%)d 0.01( 0.16%) 0.0001 -0.5180 -0.0104 -0.0120 0.0000 0.2538 -0.0450 0.0075 0.0004 -0.5845 0.0296 0.0033 -0.0002 -0.5661 0.0193 0.0060 0.0005 0.0099 0.0050 -0.0352 0.0102 -0.0098 ( 36.33%) -0.6027* N 3 s( 32.64%)p 2.06( 67.30%)d 0.00( 0.06%) 0.0001 -0.5713 -0.0025 0.0021 0.0002 -0.0871 -0.0239 0.0056 0.0008 0.5659 0.0022 -0.0031 0.0007 0.5870 -0.0075 -0.0016 0.0012 0.0100 0.0070 -0.0204 0.0045 -0.0055 319. (0.00948) BD*( 1) C 2- H 7 ( 38.62%) 0.6215* C 2 s( 35.10%)p 1.85( 64.82%)d 0.00( 0.07%) -0.0003 0.5922 -0.0181 -0.0039 -0.0006 -0.5408 -0.0099 0.0048 0.0029 -0.2227 0.0008 0.0003 0.0007 -0.5532 -0.0025 0.0039 0.0021 0.0088 0.0220 0.0086 0.0096 0.0044 ( 61.38%) -0.7835* H 7 s( 99.95%)p 0.00( 0.05%) 0.9997 0.0006 0.0010 0.0133 0.0070 0.0167 320. (0.02163) BD*( 1) N 3- C 4 ( 36.78%) 0.6064* N 3 s( 33.78%)p 1.96( 66.14%)d 0.00( 0.09%) 0.0000 -0.5811 0.0064 0.0000 0.0000 -0.6130 -0.0052 0.0071 -0.0012 -0.1492 0.0146 -0.0019 -0.0009 -0.5126 0.0148 0.0020 -0.0014 -0.0043 -0.0217 -0.0071 -0.0173 0.0039 ( 63.22%) -0.7951* C 4 s( 30.52%)p 2.27( 69.32%)d 0.01( 0.16%) 0.0002 -0.5518 -0.0264 -0.0028 -0.0003 0.7088 -0.0467 0.0010 0.0025 0.1015 0.0142 -0.0046 -0.0011 0.4220 0.0029 -0.0077 0.0013 -0.0117 -0.0293 -0.0136 -0.0203 0.0021 321. (0.01677) BD*( 1) N 3- C 9 ( 34.64%) 0.5885* N 3 s( 33.45%)p 1.99( 66.52%)d 0.00( 0.03%) -0.0001 0.5783 0.0020 0.0027 0.0001 -0.6867 -0.0046 0.0044 0.0004 0.4383 0.0070 -0.0066 -0.0003 0.0384 0.0042 0.0011 -0.0002 -0.0146 0.0025 0.0007 -0.0003 -0.0074 ( 65.36%) -0.8085* C 9 s( 22.76%)p 3.39( 77.05%)d 0.01( 0.19%) 0.0001 0.4762 0.0278 0.0030 0.0002 0.6780 -0.0280 -0.0045 0.0005 -0.5553 0.0355 0.0018 0.0001 0.0211 -0.0017 -0.0001 -0.0002 -0.0374 0.0024 -0.0002 0.0058 -0.0215 322. (0.02032) BD*( 1) C 4- N 5 ( 63.32%) 0.7958* C 4 s( 30.50%)p 2.27( 69.34%)d 0.01( 0.16%) -0.0002 0.5517 0.0251 0.0040 0.0003 0.6169 -0.0436 -0.0003 0.0031 -0.5225 0.0126 0.0042 -0.0012 -0.1933 -0.0172 0.0074 -0.0004 -0.0308 -0.0108 0.0176 -0.0015 -0.0138 ( 36.68%) -0.6056* N 5 s( 33.81%)p 1.96( 66.11%)d 0.00( 0.08%) 0.0000 0.5814 0.0055 0.0017 0.0000 -0.5447 -0.0055 0.0053 -0.0016 0.5208 -0.0125 -0.0015 0.0020 0.3044 -0.0157 0.0021 0.0011 -0.0230 -0.0069 0.0103 0.0038 -0.0116 323. (0.54321) BD*( 2) C 4- N 5 ( 73.33%) 0.8563* C 4 s( 0.45%)p99.99( 99.30%)d 0.56( 0.25%) 0.0002 0.0645 0.0146 -0.0098 0.0011 0.3294 -0.0057 0.0002 0.0017 0.6933 0.0079 0.0114 -0.0013 -0.6352 0.0020 -0.0060 0.0004 0.0033 -0.0213 0.0155 0.0338 0.0260 ( 26.67%) -0.5164* N 5 s( 0.17%)p99.99( 99.79%)d 0.19( 0.03%) 0.0000 -0.0400 0.0096 -0.0074 -0.0001 0.2845 0.0056 0.0072 -0.0012 0.7145 -0.0042 0.0034 -0.0011 -0.6374 -0.0011 -0.0114 0.0015 -0.0084 0.0106 -0.0062 -0.0105 -0.0012 324. (0.01292) BD*( 1) C 4- H 8 ( 36.97%) 0.6080* C 4 s( 38.56%)p 1.59( 61.36%)d 0.00( 0.08%) 0.0004 -0.6206 0.0198 0.0038 0.0004 -0.0473 -0.0005 0.0020 -0.0003 -0.4825 -0.0078 0.0063 0.0015 -0.6149 -0.0175 0.0018 0.0031 0.0006 -0.0010 -0.0232 0.0041 -0.0170 ( 63.03%) -0.7939* H 8 s( 99.93%)p 0.00( 0.07%) -0.9996 -0.0023 0.0000 0.0038 0.0218 0.0154 325. (0.02699) BD*( 1) N 5- C 13 ( 34.69%) 0.5890* N 5 s( 34.07%)p 1.93( 65.91%)d 0.00( 0.03%) 0.0001 -0.5837 0.0030 0.0005 -0.0001 -0.7611 -0.0143 0.0110 0.0003 0.0194 -0.0050 0.0042 0.0000 -0.2810 -0.0028 -0.0002 0.0001 -0.0028 -0.0071 -0.0025 -0.0123 0.0061 ( 65.31%) -0.8081* C 13 s( 21.51%)p 3.64( 78.32%)d 0.01( 0.17%) 0.0000 -0.4628 -0.0305 -0.0016 -0.0007 0.8374 -0.0351 0.0002 -0.0001 0.0376 -0.0129 0.0031 0.0000 0.2814 -0.0006 -0.0031 0.0000 -0.0031 -0.0205 -0.0015 -0.0328 0.0142 326. (0.00393) BD*( 1) C 9- H 10 ( 39.96%) 0.6321* C 9 s( 25.18%)p 2.97( 74.68%)d 0.01( 0.13%) 0.0001 -0.5018 0.0027 0.0020 0.0001 0.6131 -0.0036 0.0015 -0.0005 0.3399 0.0152 -0.0024 -0.0003 0.5051 0.0069 -0.0017 0.0002 -0.0195 -0.0231 -0.0195 -0.0067 -0.0009 ( 60.04%) -0.7749* H 10 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0003 -0.0145 -0.0041 -0.0097 327. (0.00680) BD*( 1) C 9- H 11 ( 39.69%) 0.6300* C 9 s( 25.06%)p 2.99( 74.81%)d 0.01( 0.13%) 0.0001 -0.5005 0.0047 -0.0001 0.0002 0.3027 -0.0084 0.0029 -0.0002 -0.0878 0.0085 0.0007 0.0003 -0.8053 -0.0123 0.0003 -0.0006 -0.0001 0.0168 -0.0027 -0.0044 -0.0320 ( 60.31%) -0.7766* H 11 s( 99.97%)p 0.00( 0.03%) -0.9999 0.0006 -0.0001 -0.0069 0.0031 0.0145 328. (0.01548) BD*( 1) C 9- H 12 ( 36.91%) 0.6075* C 9 s( 27.08%)p 2.69( 72.80%)d 0.00( 0.12%) 0.0000 -0.5203 0.0073 -0.0005 -0.0001 -0.2614 -0.0152 0.0018 -0.0002 -0.7518 -0.0056 -0.0033 -0.0002 0.3068 0.0062 0.0026 0.0005 -0.0199 0.0073 0.0187 0.0181 0.0101 ( 63.09%) -0.7943* H 12 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0035 -0.0003 0.0093 0.0139 -0.0052 329. (0.01309) BD*( 1) C 13- H 14 ( 39.26%) 0.6265* C 13 s( 23.80%)p 3.20( 76.08%)d 0.01( 0.12%) 0.0001 -0.4877 0.0101 -0.0008 0.0003 0.0009 0.0051 -0.0020 -0.0007 -0.4616 -0.0163 0.0004 0.0005 -0.7399 -0.0058 -0.0020 0.0005 0.0039 0.0052 -0.0272 0.0086 -0.0192 ( 60.74%) -0.7794* H 14 s( 99.95%)p 0.00( 0.05%) -0.9998 -0.0023 -0.0002 0.0037 0.0122 0.0179 330. (0.01666) BD*( 1) C 13- H 15 ( 39.88%) 0.6315* C 13 s( 23.50%)p 3.25( 76.37%)d 0.01( 0.12%) -0.0001 0.4847 -0.0117 0.0026 0.0000 0.2388 0.0031 0.0032 0.0001 -0.8182 -0.0133 -0.0037 0.0008 0.1919 -0.0127 0.0011 -0.0004 -0.0110 0.0026 -0.0110 -0.0277 -0.0145 ( 60.12%) -0.7754* H 15 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0022 0.0001 -0.0075 0.0188 -0.0062 331. (0.01566) BD*( 1) C 13- C 16 ( 48.23%) 0.6945* C 13 s( 31.28%)p 2.20( 68.68%)d 0.00( 0.04%) -0.0001 -0.5592 -0.0068 0.0042 0.0001 -0.4879 0.0037 0.0051 -0.0010 -0.3377 -0.0004 0.0015 -0.0022 0.5784 0.0069 -0.0036 0.0033 -0.0081 0.0133 0.0113 -0.0019 -0.0083 ( 51.77%) -0.7195* C 16 s( 26.09%)p 2.83( 73.84%)d 0.00( 0.07%) -0.0003 -0.5104 -0.0201 0.0033 0.0010 0.5212 -0.0077 -0.0024 0.0001 0.3729 -0.0054 -0.0032 0.0001 -0.5723 0.0030 0.0046 -0.0007 -0.0128 0.0170 0.0136 -0.0039 -0.0057 332. (0.01643) BD*( 1) C 16- H 17 ( 40.61%) 0.6372* C 16 s( 21.64%)p 3.61( 78.23%)d 0.01( 0.13%) 0.0000 0.4650 -0.0144 0.0031 -0.0001 0.0235 0.0029 0.0029 0.0000 -0.5083 -0.0164 -0.0027 -0.0002 -0.7232 0.0032 -0.0036 0.0005 0.0020 -0.0017 0.0307 -0.0102 0.0145 ( 59.39%) -0.7707* H 17 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0026 0.0002 -0.0016 0.0079 0.0160 333. (0.02148) BD*( 1) C 16- H 18 ( 36.59%) 0.6049* C 16 s( 23.91%)p 3.18( 75.97%)d 0.00( 0.12%) 0.0000 -0.4888 0.0141 -0.0011 -0.0003 0.3338 0.0033 -0.0025 -0.0009 -0.7691 -0.0121 -0.0037 0.0001 0.2378 -0.0066 0.0023 -0.0003 0.0220 -0.0050 0.0122 0.0169 0.0157 ( 63.41%) -0.7963* H 18 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0035 -0.0010 -0.0091 0.0180 -0.0055 334. (0.01214) BD*( 1) C 16- C 19 ( 49.44%) 0.7032* C 16 s( 28.45%)p 2.51( 71.50%)d 0.00( 0.05%) -0.0001 -0.5332 -0.0148 0.0007 -0.0004 -0.7844 0.0064 0.0033 -0.0012 -0.0952 0.0021 -0.0008 -0.0006 -0.3008 -0.0019 0.0023 -0.0013 -0.0021 -0.0151 -0.0003 -0.0172 0.0030 ( 50.56%) -0.7110* C 19 s( 28.03%)p 2.57( 71.92%)d 0.00( 0.06%) -0.0003 -0.5293 -0.0085 -0.0009 -0.0009 0.7847 -0.0048 -0.0093 -0.0019 0.1126 0.0007 -0.0027 -0.0008 0.3009 -0.0024 -0.0005 0.0011 -0.0061 -0.0134 -0.0008 -0.0180 0.0066 335. (0.01693) BD*( 1) C 19- H 20 ( 40.08%) 0.6331* C 19 s( 21.88%)p 3.56( 78.00%)d 0.01( 0.12%) 0.0000 -0.4675 0.0152 -0.0006 -0.0002 0.0340 0.0092 -0.0019 -0.0004 -0.5140 -0.0075 -0.0017 -0.0005 -0.7172 -0.0056 -0.0042 -0.0012 0.0021 0.0031 -0.0292 0.0101 -0.0165 ( 59.92%) -0.7741* H 20 s( 99.97%)p 0.00( 0.03%) -0.9998 0.0028 -0.0003 0.0005 0.0113 0.0140 336. (0.01758) BD*( 1) C 19- H 21 ( 40.69%) 0.6379* C 19 s( 21.76%)p 3.59( 78.11%)d 0.01( 0.12%) 0.0000 0.4663 -0.0151 -0.0001 -0.0004 0.3223 -0.0046 0.0030 0.0005 -0.7776 -0.0120 -0.0032 -0.0008 0.2690 -0.0049 0.0016 -0.0001 -0.0187 0.0061 -0.0160 -0.0199 -0.0137 ( 59.31%) -0.7701* H 21 s( 99.97%)p 0.00( 0.03%) 0.9998 -0.0029 0.0003 -0.0084 0.0152 -0.0057 337. (0.00580) BD*( 1) C 19- C 22 ( 48.94%) 0.6995* C 19 s( 28.41%)p 2.52( 71.54%)d 0.00( 0.05%) -0.0001 -0.5325 -0.0240 0.0015 0.0006 -0.5272 0.0178 0.0010 0.0004 -0.3414 0.0023 0.0009 -0.0003 0.5661 0.0069 -0.0026 0.0005 -0.0090 0.0153 0.0113 -0.0040 -0.0057 ( 51.06%) -0.7146* C 22 s( 29.68%)p 2.37( 70.26%)d 0.00( 0.06%) -0.0003 -0.5445 -0.0183 0.0006 -0.0002 0.5106 0.0011 -0.0060 0.0024 0.3447 -0.0050 -0.0034 0.0021 -0.5680 0.0159 0.0039 -0.0035 -0.0114 0.0177 0.0121 -0.0047 -0.0046 338. (0.00523) BD*( 1) C 22- H 23 ( 40.02%) 0.6326* C 22 s( 23.40%)p 3.27( 76.47%)d 0.01( 0.13%) 0.0001 -0.4837 0.0024 0.0000 0.0009 -0.8025 -0.0026 -0.0040 0.0026 -0.1141 0.0048 -0.0011 0.0005 -0.3279 -0.0130 0.0012 -0.0002 -0.0068 -0.0219 -0.0028 -0.0256 0.0092 ( 59.98%) -0.7744* H 23 s( 99.98%)p 0.00( 0.02%) -0.9999 0.0004 -0.0001 0.0132 0.0022 0.0053 339. (0.00857) BD*( 1) C 22- H 24 ( 40.32%) 0.6350* C 22 s( 23.31%)p 3.29( 76.57%)d 0.01( 0.13%) 0.0000 0.4827 -0.0067 0.0003 0.0002 0.0709 -0.0112 0.0024 -0.0006 -0.5098 -0.0111 0.0009 -0.0005 -0.7074 0.0040 -0.0016 0.0007 -0.0017 -0.0038 0.0298 -0.0107 0.0165 ( 59.68%) -0.7725* H 24 s( 99.98%)p 0.00( 0.02%) 0.9999 0.0014 0.0002 -0.0016 0.0076 0.0117 340. (0.00812) BD*( 1) C 22- H 25 ( 39.53%) 0.6287* C 22 s( 23.63%)p 3.23( 76.24%)d 0.01( 0.13%) 0.0000 -0.4861 0.0072 -0.0004 -0.0005 0.2971 0.0137 -0.0023 0.0004 -0.7787 -0.0016 -0.0025 0.0005 0.2597 -0.0056 0.0026 -0.0011 0.0200 -0.0062 0.0163 0.0203 0.0137 ( 60.47%) -0.7776* H 25 s( 99.98%)p 0.00( 0.02%) -0.9999 -0.0014 -0.0002 -0.0050 0.0124 -0.0040 NHO DIRECTIONALITY AND BOND BENDING (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 1. BD ( 1) C 1- C 2 99.3 162.5 100.9 166.2 4.0 82.5 338.9 4.0 2. BD ( 2) C 1- C 2 99.3 162.5 127.9 66.3 89.2 150.4 0.0 71.0 3. BD ( 1) C 1- N 5 37.7 56.5 38.7 51.0 3.5 142.0 244.3 4.8 5. BD ( 1) C 2- N 3 45.6 108.0 47.6 111.4 3.2 135.2 280.5 5.4 7. BD ( 1) N 3- C 4 56.6 11.3 51.6 12.6 5.1 121.8 189.5 2.2 8. BD ( 1) N 3- C 9 90.6 141.7 86.9 147.4 6.8 -- -- -- 9. BD ( 1) C 4- N 5 106.9 318.0 104.9 318.6 2.2 68.7 137.0 4.5 10. BD ( 2) C 4- N 5 106.9 318.0 51.0 245.7 87.5 130.0 67.5 86.7 12. BD ( 1) N 5- C13 71.5 1.7 69.6 -1.4 3.5 -- -- -- 14. BD ( 1) C 9- H11 21.9 162.9 20.6 165.3 1.5 -- -- -- 17. BD ( 1) C13- H15 77.0 286.7 78.3 286.3 1.4 -- -- -- 18. BD ( 1) C13- C16 132.6 34.7 134.9 35.2 2.3 -- -- -- 19. BD ( 1) C16- H17 145.1 272.8 143.8 273.2 1.3 -- -- -- 20. BD ( 1) C16- H18 105.1 114.2 105.3 113.1 1.1 -- -- -- 26. BD ( 1) C22- H24 144.1 278.0 143.3 276.7 1.1 -- -- -- 43. LP ( 1) N 3 -- -- 128.8 60.9 -- -- -- -- 45. LP ( 2)Cl26 -- -- 160.2 248.9 -- -- -- -- 46. LP ( 3)Cl26 -- -- 89.6 161.6 -- -- -- -- 47. LP ( 4)Cl26 -- -- 111.1 70.6 -- -- -- -- 315. BD*( 2) C 1- C 2 99.3 162.5 127.9 66.3 89.2 150.4 0.0 71.0 323. BD*( 2) C 4- N 5 106.9 318.0 51.0 245.7 87.5 130.0 67.5 86.7 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 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- C 2 83. RY*( 2) N 3 1.03 2.37 0.044 1. BD ( 1) C 1- C 2 117. RY*( 2) N 5 1.40 2.50 0.053 1. BD ( 1) C 1- C 2 316. BD*( 1) C 1- N 5 0.69 1.15 0.025 1. BD ( 1) C 1- C 2 317. BD*( 1) C 1- H 6 1.62 1.16 0.039 1. BD ( 1) C 1- C 2 318. BD*( 1) C 2- N 3 0.68 1.16 0.025 1. BD ( 1) C 1- C 2 319. BD*( 1) C 2- H 7 1.60 1.16 0.039 1. BD ( 1) C 1- C 2 321. BD*( 1) N 3- C 9 4.64 1.06 0.063 1. BD ( 1) C 1- C 2 325. BD*( 1) N 5- C13 4.53 1.06 0.062 2. BD ( 2) C 1- C 2 82. RY*( 1) N 3 0.52 0.96 0.021 2. BD ( 2) C 1- C 2 323. BD*( 2) C 4- N 5 10.60 0.24 0.051 3. BD ( 1) C 1- N 5 67. RY*( 3) C 2 1.27 1.92 0.044 3. BD ( 1) C 1- N 5 101. RY*( 3) C 4 1.07 1.68 0.038 3. BD ( 1) C 1- N 5 180. RY*( 1) C13 1.06 1.67 0.038 3. BD ( 1) C 1- N 5 314. BD*( 1) C 1- C 2 1.04 1.37 0.034 3. BD ( 1) C 1- N 5 318. BD*( 1) C 2- N 3 1.19 1.21 0.034 3. BD ( 1) C 1- N 5 319. BD*( 1) C 2- H 7 3.13 1.21 0.055 3. BD ( 1) C 1- N 5 320. BD*( 1) N 3- C 4 1.33 1.26 0.037 3. BD ( 1) C 1- N 5 322. BD*( 1) C 4- N 5 2.06 1.27 0.046 3. BD ( 1) C 1- N 5 324. BD*( 1) C 4- H 8 2.99 1.23 0.054 3. BD ( 1) C 1- N 5 325. BD*( 1) N 5- C13 1.27 1.11 0.034 4. BD ( 1) C 1- H 6 65. RY*( 1) C 2 1.37 2.08 0.048 4. BD ( 1) C 1- H 6 117. RY*( 2) N 5 0.93 2.33 0.042 4. BD ( 1) C 1- H 6 314. BD*( 1) C 1- C 2 1.80 1.15 0.041 4. BD ( 1) C 1- H 6 318. BD*( 1) C 2- N 3 1.53 0.98 0.035 4. BD ( 1) C 1- H 6 322. BD*( 1) C 4- N 5 3.10 1.04 0.051 5. BD ( 1) C 2- N 3 50. RY*( 3) C 1 1.04 1.89 0.040 5. BD ( 1) C 2- N 3 100. RY*( 2) C 4 0.51 1.84 0.028 5. BD ( 1) C 2- N 3 101. RY*( 3) C 4 1.14 1.68 0.039 5. BD ( 1) C 2- N 3 148. RY*( 1) C 9 0.68 1.50 0.028 5. BD ( 1) C 2- N 3 314. BD*( 1) C 1- C 2 1.02 1.38 0.034 5. BD ( 1) C 2- N 3 316. BD*( 1) C 1- N 5 1.16 1.21 0.034 5. BD ( 1) C 2- N 3 317. BD*( 1) C 1- H 6 3.06 1.22 0.055 5. BD ( 1) C 2- N 3 320. BD*( 1) N 3- C 4 2.06 1.27 0.046 5. BD ( 1) C 2- N 3 321. BD*( 1) N 3- C 9 1.06 1.12 0.031 5. BD ( 1) C 2- N 3 322. BD*( 1) C 4- N 5 1.28 1.27 0.036 5. BD ( 1) C 2- N 3 324. BD*( 1) C 4- H 8 2.98 1.23 0.054 6. BD ( 1) C 2- H 7 48. RY*( 1) C 1 1.34 2.12 0.048 6. BD ( 1) C 2- H 7 51. RY*( 4) C 1 0.58 1.94 0.030 6. BD ( 1) C 2- H 7 83. RY*( 2) N 3 0.90 2.20 0.040 6. BD ( 1) C 2- H 7 314. BD*( 1) C 1- C 2 1.74 1.15 0.040 6. BD ( 1) C 2- H 7 316. BD*( 1) C 1- N 5 1.56 0.98 0.035 6. BD ( 1) C 2- H 7 320. BD*( 1) N 3- C 4 2.99 1.03 0.050 7. BD ( 1) N 3- C 4 65. RY*( 1) C 2 1.55 2.36 0.054 7. BD ( 1) N 3- C 4 67. RY*( 3) C 2 0.57 1.97 0.030 7. BD ( 1) N 3- C 4 118. RY*( 3) N 5 1.00 2.25 0.043 7. BD ( 1) N 3- C 4 148. RY*( 1) C 9 0.78 1.55 0.031 7. BD ( 1) N 3- C 4 318. BD*( 1) C 2- N 3 1.87 1.27 0.043 7. BD ( 1) N 3- C 4 319. BD*( 1) C 2- H 7 2.11 1.27 0.046 7. BD ( 1) N 3- C 4 321. BD*( 1) N 3- C 9 1.48 1.17 0.037 7. BD ( 1) N 3- C 4 324. BD*( 1) C 4- H 8 0.58 1.28 0.024 7. BD ( 1) N 3- C 4 325. BD*( 1) N 5- C13 3.86 1.17 0.060 8. BD ( 1) N 3- C 9 65. RY*( 1) C 2 0.86 2.27 0.039 8. BD ( 1) N 3- C 9 100. RY*( 2) C 4 1.23 1.80 0.042 8. BD ( 1) N 3- C 9 314. BD*( 1) C 1- C 2 0.83 1.34 0.030 8. BD ( 1) N 3- C 9 318. BD*( 1) C 2- N 3 1.08 1.18 0.032 8. BD ( 1) N 3- C 9 320. BD*( 1) N 3- C 4 1.63 1.23 0.040 8. BD ( 1) N 3- C 9 322. BD*( 1) C 4- N 5 1.26 1.23 0.035 9. BD ( 1) C 4- N 5 48. RY*( 1) C 1 1.17 2.41 0.047 9. BD ( 1) C 4- N 5 84. RY*( 3) N 3 0.94 2.01 0.039 9. BD ( 1) C 4- N 5 180. RY*( 1) C13 1.05 1.73 0.038 9. BD ( 1) C 4- N 5 316. BD*( 1) C 1- N 5 1.98 1.26 0.045 9. BD ( 1) C 4- N 5 317. BD*( 1) C 1- H 6 2.06 1.27 0.046 9. BD ( 1) C 4- N 5 321. BD*( 1) N 3- C 9 3.89 1.17 0.060 9. BD ( 1) C 4- N 5 324. BD*( 1) C 4- H 8 0.58 1.28 0.024 9. BD ( 1) C 4- N 5 325. BD*( 1) N 5- C13 1.77 1.17 0.041 10. BD ( 2) C 4- N 5 49. RY*( 2) C 1 1.94 1.06 0.042 10. BD ( 2) C 4- N 5 315. BD*( 2) C 1- C 2 17.34 0.37 0.074 10. BD ( 2) C 4- N 5 330. BD*( 1) C13- H15 2.51 0.75 0.040 10. BD ( 2) C 4- N 5 331. BD*( 1) C13- C16 3.00 0.75 0.043 11. BD ( 1) C 4- H 8 83. RY*( 2) N 3 0.64 2.20 0.034 11. BD ( 1) C 4- H 8 117. RY*( 2) N 5 0.73 2.34 0.037 11. BD ( 1) C 4- H 8 316. BD*( 1) C 1- N 5 3.48 0.99 0.052 11. BD ( 1) C 4- H 8 318. BD*( 1) C 2- N 3 3.21 0.99 0.050 11. BD ( 1) C 4- H 8 320. BD*( 1) N 3- C 4 0.63 1.04 0.023 11. BD ( 1) C 4- H 8 322. BD*( 1) C 4- N 5 0.67 1.05 0.024 12. BD ( 1) N 5- C13 48. RY*( 1) C 1 0.87 2.31 0.040 12. BD ( 1) N 5- C13 100. RY*( 2) C 4 1.22 1.79 0.042 12. BD ( 1) N 5- C13 314. BD*( 1) C 1- C 2 0.78 1.33 0.029 12. BD ( 1) N 5- C13 316. BD*( 1) C 1- N 5 1.18 1.17 0.033 12. BD ( 1) N 5- C13 320. BD*( 1) N 3- C 4 1.10 1.22 0.033 12. BD ( 1) N 5- C13 322. BD*( 1) C 4- N 5 1.79 1.23 0.042 12. BD ( 1) N 5- C13 334. BD*( 1) C16- C19 1.01 1.17 0.031 13. BD ( 1) C 9- H10 320. BD*( 1) N 3- C 4 4.05 0.99 0.057 14. BD ( 1) C 9- H11 318. BD*( 1) C 2- N 3 3.20 0.94 0.049 15. BD ( 1) C 9- H12 82. RY*( 1) N 3 0.92 1.18 0.029 15. BD ( 1) C 9- H12 318. BD*( 1) C 2- N 3 1.37 0.93 0.032 16. BD ( 1) C13- H14 208. RY*( 2) C16 0.54 1.37 0.025 16. BD ( 1) C13- H14 316. BD*( 1) C 1- N 5 4.86 0.92 0.060 16. BD ( 1) C13- H14 332. BD*( 1) C16- H17 2.46 0.92 0.042 17. BD ( 1) C13- H15 116. RY*( 1) N 5 0.51 1.22 0.022 17. BD ( 1) C13- H15 322. BD*( 1) C 4- N 5 2.70 0.98 0.046 17. BD ( 1) C13- H15 323. BD*( 2) C 4- N 5 1.20 0.47 0.025 17. BD ( 1) C13- H15 333. BD*( 1) C16- H18 2.06 0.97 0.040 18. BD ( 1) C13- C16 116. RY*( 1) N 5 1.76 1.31 0.043 18. BD ( 1) C13- C16 234. RY*( 1) C19 0.85 1.43 0.031 18. BD ( 1) C13- C16 322. BD*( 1) C 4- N 5 1.41 1.07 0.035 18. BD ( 1) C13- C16 323. BD*( 2) C 4- N 5 1.68 0.55 0.032 18. BD ( 1) C13- C16 329. BD*( 1) C13- H14 0.60 1.00 0.022 18. BD ( 1) C13- C16 330. BD*( 1) C13- H15 0.51 0.99 0.020 18. BD ( 1) C13- C16 334. BD*( 1) C16- C19 0.59 1.02 0.022 18. BD ( 1) C13- C16 337. BD*( 1) C19- C22 1.90 1.01 0.039 19. BD ( 1) C16- H17 235. RY*( 2) C19 0.53 1.30 0.023 19. BD ( 1) C16- H17 329. BD*( 1) C13- H14 2.86 0.87 0.045 19. BD ( 1) C16- H17 335. BD*( 1) C19- H20 2.61 0.89 0.043 20. BD ( 1) C16- H18 180. RY*( 1) C13 0.61 1.33 0.026 20. BD ( 1) C16- H18 325. BD*( 1) N 5- C13 0.60 0.77 0.019 20. BD ( 1) C16- H18 330. BD*( 1) C13- H15 3.02 0.85 0.045 20. BD ( 1) C16- H18 336. BD*( 1) C19- H21 2.80 0.87 0.044 21. BD ( 1) C16- C19 181. RY*( 2) C13 1.02 1.54 0.036 21. BD ( 1) C16- C19 261. RY*( 1) C22 1.12 1.32 0.034 21. BD ( 1) C16- C19 325. BD*( 1) N 5- C13 2.72 0.89 0.044 21. BD ( 1) C16- C19 331. BD*( 1) C13- C16 0.55 0.97 0.021 21. BD ( 1) C16- C19 333. BD*( 1) C16- H18 0.59 1.03 0.022 21. BD ( 1) C16- C19 337. BD*( 1) C19- C22 0.60 0.99 0.022 21. BD ( 1) C16- C19 338. BD*( 1) C22- H23 1.42 1.01 0.034 22. BD ( 1) C19- H20 332. BD*( 1) C16- H17 2.97 0.87 0.045 22. BD ( 1) C19- H20 339. BD*( 1) C22- H24 2.80 0.89 0.045 23. BD ( 1) C19- H21 208. RY*( 2) C16 0.50 1.33 0.023 23. BD ( 1) C19- H21 333. BD*( 1) C16- H18 2.63 0.92 0.044 23. BD ( 1) C19- H21 340. BD*( 1) C22- H25 2.64 0.90 0.044 24. BD ( 1) C19- C22 207. RY*( 1) C16 1.03 1.43 0.034 24. BD ( 1) C19- C22 331. BD*( 1) C13- C16 2.15 0.97 0.041 24. BD ( 1) C19- C22 334. BD*( 1) C16- C19 0.79 0.99 0.025 25. BD ( 1) C22- H23 334. BD*( 1) C16- C19 2.75 0.88 0.044 26. BD ( 1) C22- H24 335. BD*( 1) C19- H20 2.68 0.89 0.044 27. BD ( 1) C22- H25 235. RY*( 2) C19 0.52 1.29 0.023 27. BD ( 1) C22- H25 336. BD*( 1) C19- H21 2.80 0.88 0.044 28. CR ( 1) C 1 65. RY*( 1) C 2 0.95 11.59 0.094 28. CR ( 1) C 1 67. RY*( 3) C 2 0.79 11.20 0.084 28. CR ( 1) C 1 314. BD*( 1) C 1- C 2 0.79 10.66 0.082 28. CR ( 1) C 1 319. BD*( 1) C 2- H 7 0.83 10.50 0.084 28. CR ( 1) C 1 322. BD*( 1) C 4- N 5 0.87 10.55 0.086 28. CR ( 1) C 1 325. BD*( 1) N 5- C13 1.23 10.40 0.102 29. CR ( 1) C 2 48. RY*( 1) C 1 0.88 11.64 0.090 29. CR ( 1) C 2 50. RY*( 3) C 1 0.66 11.17 0.077 29. CR ( 1) C 2 314. BD*( 1) C 1- C 2 0.77 10.66 0.081 29. CR ( 1) C 2 317. BD*( 1) C 1- H 6 0.83 10.50 0.083 29. CR ( 1) C 2 320. BD*( 1) N 3- C 4 0.85 10.55 0.085 29. CR ( 1) C 2 321. BD*( 1) N 3- C 9 1.27 10.40 0.103 30. CR ( 1) N 3 67. RY*( 3) C 2 1.31 15.33 0.126 30. CR ( 1) N 3 101. RY*( 3) C 4 1.88 15.09 0.150 30. CR ( 1) N 3 150. RY*( 3) C 9 1.14 15.23 0.118 30. CR ( 1) N 3 320. BD*( 1) N 3- C 4 0.53 14.68 0.079 31. CR ( 1) C 4 143. RY*( 1) H 8 0.76 11.50 0.083 31. CR ( 1) C 4 316. BD*( 1) C 1- N 5 1.02 10.54 0.093 31. CR ( 1) C 4 318. BD*( 1) C 2- N 3 0.98 10.54 0.091 31. CR ( 1) C 4 321. BD*( 1) N 3- C 9 1.39 10.44 0.108 31. CR ( 1) C 4 325. BD*( 1) N 5- C13 1.42 10.44 0.109 32. CR ( 1) N 5 50. RY*( 3) C 1 1.42 15.30 0.132 32. CR ( 1) N 5 100. RY*( 2) C 4 0.67 15.24 0.090 32. CR ( 1) N 5 101. RY*( 3) C 4 1.40 15.09 0.130 32. CR ( 1) N 5 183. RY*( 4) C13 0.94 15.27 0.107 32. CR ( 1) N 5 322. BD*( 1) C 4- N 5 0.51 14.68 0.078 33. CR ( 1) C 9 171. RY*( 2) H11 0.51 12.36 0.071 33. CR ( 1) C 9 175. RY*( 1) H12 0.67 11.00 0.077 33. CR ( 1) C 9 318. BD*( 1) C 2- N 3 0.89 10.49 0.087 33. CR ( 1) C 9 320. BD*( 1) N 3- C 4 0.85 10.54 0.085 34. CR ( 1) C13 211. RY*( 5) C16 0.70 11.00 0.078 34. CR ( 1) C13 316. BD*( 1) C 1- N 5 0.89 10.49 0.087 34. CR ( 1) C13 322. BD*( 1) C 4- N 5 0.84 10.55 0.085 35. CR ( 1) C16 182. RY*( 3) C13 0.90 10.92 0.088 35. CR ( 1) C16 229. RY*( 1) H18 0.65 11.05 0.076 36. CR ( 1) C19 263. RY*( 3) C22 0.89 11.61 0.091 43. LP ( 1) N 3 66. RY*( 2) C 2 3.07 1.06 0.058 43. LP ( 1) N 3 99. RY*( 1) C 4 1.24 1.06 0.037 43. LP ( 1) N 3 103. RY*( 5) C 4 1.82 1.37 0.051 43. LP ( 1) N 3 149. RY*( 2) C 9 1.58 1.16 0.044 43. LP ( 1) N 3 315. BD*( 2) C 1- C 2 30.72 0.28 0.088 43. LP ( 1) N 3 321. BD*( 1) N 3- C 9 1.57 0.59 0.031 43. LP ( 1) N 3 323. BD*( 2) C 4- N 5 75.35 0.22 0.119 43. LP ( 1) N 3 327. BD*( 1) C 9- H11 2.70 0.66 0.043 43. LP ( 1) N 3 328. BD*( 1) C 9- H12 4.56 0.69 0.057 from unit 1 to unit 2 9. BD ( 1) C 4- N 5 305. RY*(13)Cl26 0.06 5.27 0.015 10. BD ( 2) C 4- N 5 293. RY*( 1)Cl26 0.16 1.13 0.012 11. BD ( 1) C 4- H 8 293. RY*( 1)Cl26 0.18 1.35 0.014 from unit 2 to unit 1 39. CR ( 2)Cl26 323. BD*( 2) C 4- N 5 0.23 9.68 0.049 39. CR ( 2)Cl26 333. BD*( 1) C16- H18 0.06 10.18 0.022 41. CR ( 4)Cl26 323. BD*( 2) C 4- N 5 0.05 7.00 0.020 44. LP ( 1)Cl26 99. RY*( 1) C 4 0.11 1.48 0.012 44. LP ( 1)Cl26 323. BD*( 2) C 4- N 5 1.19 0.64 0.029 44. LP ( 1)Cl26 328. BD*( 1) C 9- H12 0.14 1.11 0.011 44. LP ( 1)Cl26 333. BD*( 1) C16- H18 0.39 1.15 0.019 45. LP ( 2)Cl26 100. RY*( 2) C 4 0.08 1.22 0.009 45. LP ( 2)Cl26 104. RY*( 6) C 4 0.05 1.60 0.008 45. LP ( 2)Cl26 105. RY*( 7) C 4 0.06 2.29 0.011 45. LP ( 2)Cl26 112. RY*(14) C 4 0.08 4.02 0.016 45. LP ( 2)Cl26 320. BD*( 1) N 3- C 4 0.10 0.65 0.007 45. LP ( 2)Cl26 324. BD*( 1) C 4- H 8 0.28 0.61 0.012 45. LP ( 2)Cl26 328. BD*( 1) C 9- H12 0.17 0.60 0.009 45. LP ( 2)Cl26 333. BD*( 1) C16- H18 0.19 0.64 0.010 46. LP ( 3)Cl26 101. RY*( 3) C 4 0.07 1.06 0.008 46. LP ( 3)Cl26 320. BD*( 1) N 3- C 4 0.09 0.65 0.007 46. LP ( 3)Cl26 322. BD*( 1) C 4- N 5 0.21 0.65 0.010 46. LP ( 3)Cl26 323. BD*( 2) C 4- N 5 0.06 0.14 0.003 46. LP ( 3)Cl26 326. BD*( 1) C 9- H10 0.13 0.57 0.008 46. LP ( 3)Cl26 328. BD*( 1) C 9- H12 0.94 0.60 0.021 46. LP ( 3)Cl26 330. BD*( 1) C13- H15 0.07 0.58 0.006 46. LP ( 3)Cl26 332. BD*( 1) C16- H17 0.06 0.59 0.006 46. LP ( 3)Cl26 333. BD*( 1) C16- H18 2.48 0.64 0.036 47. LP ( 4)Cl26 99. RY*( 1) C 4 1.04 0.99 0.030 47. LP ( 4)Cl26 100. RY*( 2) C 4 0.08 1.23 0.009 47. LP ( 4)Cl26 108. RY*(10) C 4 0.10 2.39 0.014 47. LP ( 4)Cl26 114. RY*(16) C 4 0.06 4.31 0.015 47. LP ( 4)Cl26 116. RY*( 1) N 5 0.05 0.91 0.006 47. LP ( 4)Cl26 320. BD*( 1) N 3- C 4 0.14 0.66 0.009 47. LP ( 4)Cl26 321. BD*( 1) N 3- C 9 0.15 0.51 0.008 47. LP ( 4)Cl26 323. BD*( 2) C 4- N 5 21.20 0.15 0.057 47. LP ( 4)Cl26 324. BD*( 1) C 4- H 8 0.09 0.63 0.007 47. LP ( 4)Cl26 325. BD*( 1) N 5- C13 0.06 0.51 0.005 47. LP ( 4)Cl26 326. BD*( 1) C 9- H10 0.10 0.59 0.007 47. LP ( 4)Cl26 328. BD*( 1) C 9- H12 0.17 0.61 0.009 47. LP ( 4)Cl26 333. BD*( 1) C16- H18 0.15 0.65 0.009 within unit 2 None above threshold NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (C8H15N2) 1. BD ( 1) C 1- C 2 1.97751 -0.76630 321(v),325(v),317(g),319(g) 117(v),83(v),316(g),318(g) 2. BD ( 2) C 1- C 2 1.88663 -0.31393 323(v),82(v) 3. BD ( 1) C 1- N 5 1.98022 -0.82172 319(v),324(v),322(g),320(v) 67(v),325(g),318(v),101(v) 180(v),314(g) 4. BD ( 1) C 1- H 6 1.98453 -0.59227 322(v),314(g),318(v),65(v) 117(v) 5. BD ( 1) C 2- N 3 1.98125 -0.82544 317(v),324(v),320(g),322(v) 316(v),101(v),321(g),50(v) 314(g),148(v),100(v) 6. BD ( 1) C 2- H 7 1.98508 -0.59260 320(v),314(g),316(v),48(v) 83(v),51(v) 7. BD ( 1) N 3- C 4 1.98395 -0.87488 325(v),319(v),318(g),65(v) 321(g),118(v),148(v),324(g) 67(v) 8. BD ( 1) N 3- C 9 1.98979 -0.78482 320(g),322(v),100(v),318(g) 65(v),314(v) 9. BD ( 1) C 4- N 5 1.98365 -0.87706 321(v),317(v),316(g),325(g) 48(v),180(v),84(v),324(g) 305(r) 10. BD ( 2) C 4- N 5 1.89140 -0.38374 315(v),331(v),330(v),49(v) 293(r) 11. BD ( 1) C 4- H 8 1.98195 -0.60107 316(v),318(v),117(v),322(g) 83(v),320(g),293(r) 12. BD ( 1) N 5- C 13 1.98712 -0.78120 322(g),100(v),316(g),320(v) 334(v),48(v),314(v) 13. BD ( 1) C 9- H 10 1.99058 -0.55195 320(v) 14. BD ( 1) C 9- H 11 1.98864 -0.54721 318(v) 15. BD ( 1) C 9- H 12 1.98333 -0.53341 318(v),82(v) 16. BD ( 1) C 13- H 14 1.98041 -0.53638 316(v),332(v),208(v) 17. BD ( 1) C 13- H 15 1.98232 -0.53747 322(v),333(v),323(v),116(v) 18. BD ( 1) C 13- C 16 1.97702 -0.62634 323(v),337(v),116(v),322(v) 234(v),329(g),334(g),330(g) 19. BD ( 1) C 16- H 17 1.97717 -0.49415 329(v),335(v),235(v) 20. BD ( 1) C 16- H 18 1.97585 -0.48219 330(v),336(v),180(v),325(v) 21. BD ( 1) C 16- C 19 1.97934 -0.60225 325(v),338(v),261(v),181(v) 337(g),333(g),331(g) 22. BD ( 1) C 19- H 20 1.97867 -0.48636 332(v),339(v) 23. BD ( 1) C 19- H 21 1.98124 -0.48965 340(v),333(v),208(v) 24. BD ( 1) C 19- C 22 1.98767 -0.60246 331(v),207(v),334(g) 25. BD ( 1) C 22- H 23 1.98930 -0.49145 334(v) 26. BD ( 1) C 22- H 24 1.98943 -0.49187 335(v) 27. BD ( 1) C 22- H 25 1.98904 -0.48846 336(v),235(v) 28. CR ( 1) C 1 1.99916 -10.10520 325(v),65(v),322(v),319(v) 67(v),314(g) 29. CR ( 1) C 2 1.99916 -10.10669 321(v),48(v),320(v),317(v) 314(g),50(v) 30. CR ( 1) N 3 1.99926 -14.23676 101(v),67(v),150(v),320(g) 31. CR ( 1) C 4 1.99921 -10.15158 325(v),321(v),316(v),318(v) 143(v) 32. CR ( 1) N 5 1.99926 -14.23364 50(v),101(v),183(v),100(v) 322(g) 33. CR ( 1) C 9 1.99933 -10.09502 318(v),320(v),175(v),171(v) 34. CR ( 1) C 13 1.99925 -10.10127 316(v),322(v),211(v) 35. CR ( 1) C 16 1.99926 -10.03012 182(v),229(v) 36. CR ( 1) C 19 1.99932 -10.03275 263(v) 37. CR ( 1) C 22 1.99937 -10.01673 43. LP ( 1) N 3 1.53748 -0.29607 323(v),315(v),328(v),66(v) 327(v),103(v),149(v),321(g) 99(v) 48. RY*( 1) C 1 0.00382 1.52873 49. RY*( 2) C 1 0.00244 0.67913 50. RY*( 3) C 1 0.00167 1.06681 51. RY*( 4) C 1 0.00077 1.34872 52. RY*( 5) C 1 0.00059 1.38689 53. RY*( 6) C 1 0.00016 2.45934 54. RY*( 7) C 1 0.00015 1.55015 55. RY*( 8) C 1 0.00011 3.45982 56. RY*( 9) C 1 0.00008 1.78715 57. RY*(10) C 1 0.00008 1.10962 58. RY*(11) C 1 0.00005 1.93923 59. RY*(12) C 1 0.00004 2.39915 60. RY*(13) C 1 0.00001 2.58697 61. RY*(14) C 1 0.00002 3.25978 62. RY*(15) C 1 0.00002 1.54760 63. RY*(16) C 1 0.00000 16.13319 64. RY*(17) C 1 0.00001 1.98739 65. RY*( 1) C 2 0.00402 1.48356 66. RY*( 2) C 2 0.00237 0.76319 67. RY*( 3) C 2 0.00152 1.09593 68. RY*( 4) C 2 0.00082 1.07772 69. RY*( 5) C 2 0.00062 1.35611 70. RY*( 6) C 2 0.00019 2.85647 71. RY*( 7) C 2 0.00017 1.61275 72. RY*( 8) C 2 0.00012 2.98415 73. RY*( 9) C 2 0.00008 1.62033 74. RY*(10) C 2 0.00005 1.63716 75. RY*(11) C 2 0.00006 1.95691 76. RY*(12) C 2 0.00003 1.94020 77. RY*(13) C 2 0.00003 1.89878 78. RY*(14) C 2 0.00000 18.46603 79. RY*(15) C 2 0.00001 1.28212 80. RY*(16) C 2 0.00001 1.97088 81. RY*(17) C 2 0.00000 2.59065 82. RY*( 1) N 3 0.00342 0.64555 83. RY*( 2) N 3 0.00255 1.60352 84. RY*( 3) N 3 0.00133 1.12880 85. RY*( 4) N 3 0.00097 1.44967 86. RY*( 5) N 3 0.00066 1.23196 87. RY*( 6) N 3 0.00051 1.37869 88. RY*( 7) N 3 0.00033 2.04170 89. RY*( 8) N 3 0.00028 1.51654 90. RY*( 9) N 3 0.00019 1.61505 91. RY*(10) N 3 0.00013 1.94891 92. RY*(11) N 3 0.00006 2.04710 93. RY*(12) N 3 0.00004 2.21163 94. RY*(13) N 3 0.00002 4.42455 95. RY*(14) N 3 0.00001 4.28822 96. RY*(15) N 3 0.00001 1.63094 97. RY*(16) N 3 0.00000 34.68722 98. RY*(17) N 3 0.00000 3.87842 99. RY*( 1) C 4 0.00884 0.76886 100. RY*( 2) C 4 0.00576 1.01092 101. RY*( 3) C 4 0.00363 0.85661 102. RY*( 4) C 4 0.00220 1.09352 103. RY*( 5) C 4 0.00188 1.07782 104. RY*( 6) C 4 0.00037 1.38975 105. RY*( 7) C 4 0.00033 2.08332 106. RY*( 8) C 4 0.00015 2.72714 107. RY*( 9) C 4 0.00016 2.66035 108. RY*(10) C 4 0.00011 2.16737 109. RY*(11) C 4 0.00011 2.43421 110. RY*(12) C 4 0.00008 1.90129 111. RY*(13) C 4 0.00005 2.03019 112. RY*(14) C 4 0.00006 3.81710 113. RY*(15) C 4 0.00001 1.89417 114. RY*(16) C 4 0.00001 4.08294 115. RY*(17) C 4 0.00000 18.39845 116. RY*( 1) N 5 0.00507 0.68482 117. RY*( 2) N 5 0.00286 1.73471 118. RY*( 3) N 5 0.00150 1.37965 119. RY*( 4) N 5 0.00114 1.29231 120. RY*( 5) N 5 0.00073 1.24986 121. RY*( 6) N 5 0.00060 1.22885 122. RY*( 7) N 5 0.00032 1.54266 123. RY*( 8) N 5 0.00024 2.37549 124. RY*( 9) N 5 0.00025 1.25373 125. RY*(10) N 5 0.00016 1.95360 126. RY*(11) N 5 0.00009 1.52622 127. RY*(12) N 5 0.00007 2.12168 128. RY*(13) N 5 0.00002 2.88880 129. RY*(14) N 5 0.00000 34.50532 130. RY*(15) N 5 0.00001 4.11946 131. RY*(16) N 5 0.00000 3.90297 132. RY*(17) N 5 0.00001 4.25518 133. RY*( 1) H 6 0.00062 0.74731 134. RY*( 2) H 6 0.00031 2.27677 135. RY*( 3) H 6 0.00028 1.60400 136. RY*( 4) H 6 0.00003 2.12951 137. RY*( 5) H 6 0.00003 2.18273 138. RY*( 1) H 7 0.00048 0.66099 139. RY*( 2) H 7 0.00033 2.41075 140. RY*( 3) H 7 0.00027 1.59526 141. RY*( 4) H 7 0.00004 2.44626 142. RY*( 5) H 7 0.00002 1.77251 143. RY*( 1) H 8 0.00094 1.34363 144. RY*( 2) H 8 0.00029 1.61313 145. RY*( 3) H 8 0.00010 1.79156 146. RY*( 4) H 8 0.00007 2.42807 147. RY*( 5) H 8 0.00004 1.93056 148. RY*( 1) C 9 0.00264 0.67012 149. RY*( 2) C 9 0.00168 0.85911 150. RY*( 3) C 9 0.00070 0.99433 151. RY*( 4) C 9 0.00026 1.65339 152. RY*( 5) C 9 0.00012 0.81397 153. RY*( 6) C 9 0.00008 1.50006 154. RY*( 7) C 9 0.00006 2.04467 155. RY*( 8) C 9 0.00005 1.34087 156. RY*( 9) C 9 0.00002 1.02438 157. RY*(10) C 9 0.00001 1.16064 158. RY*(11) C 9 0.00000 2.52657 159. RY*(12) C 9 0.00000 2.97230 160. RY*(13) C 9 0.00001 1.70836 161. RY*(14) C 9 0.00000 1.56392 162. RY*(15) C 9 0.00000 1.65142 163. RY*(16) C 9 0.00000 22.58280 164. RY*(17) C 9 0.00000 1.27614 165. RY*( 1) H 10 0.00051 0.73213 166. RY*( 2) H 10 0.00012 2.30595 167. RY*( 3) H 10 0.00009 1.76358 168. RY*( 4) H 10 0.00004 2.12741 169. RY*( 5) H 10 0.00003 1.87624 170. RY*( 1) H 11 0.00058 0.67406 171. RY*( 2) H 11 0.00012 2.26346 172. RY*( 3) H 11 0.00009 1.81005 173. RY*( 4) H 11 0.00005 1.73640 174. RY*( 5) H 11 0.00004 2.38818 175. RY*( 1) H 12 0.00099 0.90251 176. RY*( 2) H 12 0.00017 2.03473 177. RY*( 3) H 12 0.00010 2.05279 178. RY*( 4) H 12 0.00004 2.08798 179. RY*( 5) H 12 0.00004 1.84163 180. RY*( 1) C 13 0.00478 0.85243 181. RY*( 2) C 13 0.00249 0.93280 182. RY*( 3) C 13 0.00109 0.89125 183. RY*( 4) C 13 0.00071 1.03625 184. RY*( 5) C 13 0.00050 1.24098 185. RY*( 6) C 13 0.00036 2.25214 186. RY*( 7) C 13 0.00022 1.68279 187. RY*( 8) C 13 0.00016 0.91589 188. RY*( 9) C 13 0.00012 2.14176 189. RY*(10) C 13 0.00009 2.17544 190. RY*(11) C 13 0.00007 2.39770 191. RY*(12) C 13 0.00003 1.60251 192. RY*(13) C 13 0.00001 2.29158 193. RY*(14) C 13 0.00002 1.22368 194. RY*(15) C 13 0.00002 2.93104 195. RY*(16) C 13 0.00000 17.87197 196. RY*(17) C 13 0.00000 3.11617 197. RY*( 1) H 14 0.00131 0.66792 198. RY*( 2) H 14 0.00011 2.22390 199. RY*( 3) H 14 0.00010 1.88411 200. RY*( 4) H 14 0.00006 2.00556 201. RY*( 5) H 14 0.00004 2.34074 202. RY*( 1) H 15 0.00115 0.70409 203. RY*( 2) H 15 0.00011 2.18254 204. RY*( 3) H 15 0.00009 1.79879 205. RY*( 4) H 15 0.00005 2.43137 206. RY*( 5) H 15 0.00005 2.05273 207. RY*( 1) C 16 0.00299 0.83015 208. RY*( 2) C 16 0.00263 0.83538 209. RY*( 3) C 16 0.00162 0.83206 210. RY*( 4) C 16 0.00042 2.33025 211. RY*( 5) C 16 0.00040 0.89533 212. RY*( 6) C 16 0.00018 1.71479 213. RY*( 7) C 16 0.00016 1.63438 214. RY*( 8) C 16 0.00012 3.15014 215. RY*( 9) C 16 0.00010 2.98551 216. RY*(10) C 16 0.00006 1.74506 217. RY*(11) C 16 0.00003 2.50044 218. RY*(12) C 16 0.00003 1.96479 219. RY*(13) C 16 0.00000 17.16822 220. RY*(14) C 16 0.00001 4.19410 221. RY*(15) C 16 0.00001 1.82884 222. RY*(16) C 16 0.00000 3.36192 223. RY*(17) C 16 0.00001 2.05042 224. RY*( 1) H 17 0.00171 0.62676 225. RY*( 2) H 17 0.00014 1.97987 226. RY*( 3) H 17 0.00011 2.18247 227. RY*( 4) H 17 0.00005 2.00616 228. RY*( 5) H 17 0.00004 2.40161 229. RY*( 1) H 18 0.00126 1.02030 230. RY*( 2) H 18 0.00025 1.92248 231. RY*( 3) H 18 0.00009 2.24844 232. RY*( 4) H 18 0.00005 2.13241 233. RY*( 5) H 18 0.00002 1.97056 234. RY*( 1) C 19 0.00245 0.80014 235. RY*( 2) C 19 0.00224 0.80221 236. RY*( 3) C 19 0.00079 1.20185 237. RY*( 4) C 19 0.00033 2.61161 238. RY*( 5) C 19 0.00023 1.05538 239. RY*( 6) C 19 0.00017 2.42377 240. RY*( 7) C 19 0.00012 1.78520 241. RY*( 8) C 19 0.00008 1.91964 242. RY*( 9) C 19 0.00003 0.71706 243. RY*(10) C 19 0.00000 19.93092 244. RY*(11) C 19 0.00000 0.49866 245. RY*(12) C 19 0.00000 3.15747 246. RY*(13) C 19 0.00001 2.17980 247. RY*(14) C 19 0.00000 3.22096 248. RY*(15) C 19 0.00000 1.93266 249. RY*(16) C 19 0.00001 1.61992 250. RY*(17) C 19 0.00000 1.84582 251. RY*( 1) H 20 0.00169 0.57744 252. RY*( 2) H 20 0.00012 2.25381 253. RY*( 3) H 20 0.00009 1.94296 254. RY*( 4) H 20 0.00005 2.09326 255. RY*( 5) H 20 0.00004 2.15980 256. RY*( 1) H 21 0.00181 0.54373 257. RY*( 2) H 21 0.00011 2.34814 258. RY*( 3) H 21 0.00011 1.80381 259. RY*( 4) H 21 0.00004 2.33126 260. RY*( 5) H 21 0.00004 1.95914 261. RY*( 1) C 22 0.00243 0.71625 262. RY*( 2) C 22 0.00101 0.70550 263. RY*( 3) C 22 0.00028 1.57296 264. RY*( 4) C 22 0.00013 3.24463 265. RY*( 5) C 22 0.00004 1.96926 266. RY*( 6) C 22 0.00000 2.34929 267. RY*( 7) C 22 0.00001 1.88257 268. RY*( 8) C 22 0.00000 1.25632 269. RY*( 9) C 22 0.00000 2.42520 270. RY*(10) C 22 0.00001 3.13638 271. RY*(11) C 22 0.00000 1.24901 272. RY*(12) C 22 0.00000 1.96325 273. RY*(13) C 22 0.00000 17.56425 274. RY*(14) C 22 0.00000 1.85855 275. RY*(15) C 22 0.00000 1.73825 276. RY*(16) C 22 0.00000 1.86792 277. RY*(17) C 22 0.00000 1.72390 278. RY*( 1) H 23 0.00083 0.61736 279. RY*( 2) H 23 0.00012 2.23706 280. RY*( 3) H 23 0.00005 1.81834 281. RY*( 4) H 23 0.00006 1.98600 282. RY*( 5) H 23 0.00002 2.21014 283. RY*( 1) H 24 0.00113 0.64547 284. RY*( 2) H 24 0.00013 2.29582 285. RY*( 3) H 24 0.00007 1.83523 286. RY*( 4) H 24 0.00005 1.84795 287. RY*( 5) H 24 0.00003 2.25917 288. RY*( 1) H 25 0.00104 0.66131 289. RY*( 2) H 25 0.00013 2.31059 290. RY*( 3) H 25 0.00006 1.83649 291. RY*( 4) H 25 0.00004 2.23744 292. RY*( 5) H 25 0.00004 1.86410 314. BD*( 1) C 1- C 2 0.00885 0.55291 315. BD*( 2) C 1- C 2 0.25150 -0.01557 323(v),69(g),52(g) 316. BD*( 1) C 1- N 5 0.02391 0.38777 317. BD*( 1) C 1- H 6 0.00937 0.39492 318. BD*( 1) C 2- N 3 0.02170 0.39170 319. BD*( 1) C 2- H 7 0.00948 0.39180 320. BD*( 1) N 3- C 4 0.02163 0.44156 321. BD*( 1) N 3- C 9 0.01677 0.29033 322. BD*( 1) C 4- N 5 0.02032 0.44573 323. BD*( 2) C 4- N 5 0.54321 -0.07143 315(v),99(g),102(g),119(g) 331(v),293(r) 324. BD*( 1) C 4- H 8 0.01292 0.40604 325. BD*( 1) N 5- C 13 0.02699 0.29182 326. BD*( 1) C 9- H 10 0.00393 0.36295 327. BD*( 1) C 9- H 11 0.00680 0.36455 328. BD*( 1) C 9- H 12 0.01548 0.38990 329. BD*( 1) C 13- H 14 0.01309 0.37460 330. BD*( 1) C 13- H 15 0.01666 0.36769 331. BD*( 1) C 13- C 16 0.01566 0.36888 332. BD*( 1) C 16- H 17 0.01643 0.38273 333. BD*( 1) C 16- H 18 0.02148 0.43153 334. BD*( 1) C 16- C 19 0.01214 0.39030 335. BD*( 1) C 19- H 20 0.01693 0.39829 336. BD*( 1) C 19- H 21 0.01758 0.39027 337. BD*( 1) C 19- C 22 0.00580 0.38822 338. BD*( 1) C 22- H 23 0.00523 0.40743 339. BD*( 1) C 22- H 24 0.00857 0.40176 340. BD*( 1) C 22- H 25 0.00812 0.41228 ------------------------------- Total Lewis 74.89311 ( 98.3260%) Valence non-Lewis 1.15053 ( 1.5105%) Rydberg non-Lewis 0.12453 ( 0.1635%) ------------------------------- Total unit 1 76.16817 (100.0000%) Charge unit 1 0.83183 Molecular unit 2 (Cl) 38. CR ( 1)Cl 26 2.00000 -100.88016 39. CR ( 2)Cl 26 1.99999 -9.74744 323(r),333(r) 40. CR ( 3)Cl 26 2.00000 -7.07389 41. CR ( 4)Cl 26 2.00000 -7.07439 323(r) 42. CR ( 5)Cl 26 2.00000 -7.07376 44. LP ( 1)Cl 26 1.99892 -0.71542 323(r),333(r),328(r),99(r) 45. LP ( 2)Cl 26 1.99209 -0.20789 324(r),333(r),328(r),320(r) 100(r),112(r),105(r),104(r) 46. LP ( 3)Cl 26 1.98106 -0.20818 333(r),328(r),322(r),326(r) 320(r),323(r),101(r),330(r) 332(r) 47. LP ( 4)Cl 26 1.85881 -0.22262 323(r),99(r),328(r),321(r) 333(r),320(r),326(r),108(r) 324(r),100(r),325(r),114(r) 116(r) 293. RY*( 1)Cl 26 0.00056 0.74896 294. RY*( 2)Cl 26 0.00014 3.50017 295. RY*( 3)Cl 26 0.00006 0.29760 296. RY*( 4)Cl 26 0.00007 0.77575 297. RY*( 5)Cl 26 0.00003 2.30992 298. RY*( 6)Cl 26 0.00003 2.65433 299. RY*( 7)Cl 26 0.00003 1.04677 300. RY*( 8)Cl 26 0.00000 22.93809 301. RY*( 9)Cl 26 0.00000 208.03621 302. RY*(10)Cl 26 0.00001 0.85844 303. RY*(11)Cl 26 0.00001 6.15428 304. RY*(12)Cl 26 0.00000 22.94933 305. RY*(13)Cl 26 0.00001 4.39579 306. RY*(14)Cl 26 0.00000 0.98088 307. RY*(15)Cl 26 0.00000 5.37773 308. RY*(16)Cl 26 0.00000 22.96153 309. RY*(17)Cl 26 0.00001 1.71320 310. RY*(18)Cl 26 0.00000 1.01055 311. RY*(19)Cl 26 0.00001 1.04922 312. RY*(20)Cl 26 0.00000 5.50559 313. RY*(21)Cl 26 0.00001 1.06313 ------------------------------- Total Lewis 17.83087 ( 99.9946%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00096 ( 0.0054%) ------------------------------- Total unit 2 17.83183 (100.0000%) Charge unit 2 -0.83183 1\1\GINC-CX1-3-17-1\SP\RB3LYP\6-311+G(d,p)\C8H15Cl1N2\RF614\05-May-201 6\0\\# b3lyp/6-311+g(d,p) geom=connectivity pop=(full,nbo,savenbos) in t=ultrafine scf=conver=9\\Title Card Required\\0,1\C,0,-0.817189,-1.76 4579,-0.670723\C,0,-2.093947,-1.362227,-0.889118\N,0,-2.400351,-0.4187 84,0.080682\C,0,-1.301035,-0.198866,0.819176\N,0,-0.348963,-1.057258,0 .428623\H,0,-0.208587,-2.486203,-1.185089\H,0,-2.809627,-1.663003,-1.6 33244\H,0,-1.237674,0.460178,1.662637\C,0,-3.5464,0.486621,0.066307\H, 0,-4.320938,0.059744,-0.568196\H,0,-3.93431,0.605665,1.077668\H,0,-3.2 03969,1.451555,-0.316709\C,0,1.043149,-1.016028,0.893622\H,0,1.045505, -0.432822,1.815449\H,0,1.349503,-2.036431,1.139623\C,0,1.96781,-0.3749 06,-0.140567\H,0,1.998052,-1.001794,-1.039595\H,0,1.535559,0.588857,-0 .425485\C,0,3.383728,-0.189482,0.407482\H,0,3.34044,0.45323,1.294181\H ,0,3.788485,-1.153737,0.741047\C,0,4.324784,0.434241,-0.624833\H,0,5.3 27297,0.576731,-0.21348\H,0,4.414055,-0.201489,-1.511122\H,0,3.950852, 1.408466,-0.950041\Cl,0,-0.56205,2.21263,-0.154167\\Version=EM64L-G09R evB.01\State=1-A\HF=-883.7336573\RMSD=7.315e-10\Dipole=-0.8250045,-3.2 700357,0.511678\Quadrupole=11.5294479,-12.6429663,1.1135183,1.5349152, 1.1058875,3.6367463\PG=C01 [X(C8H15Cl1N2)]\\@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 26 minutes 34.8 seconds. File lengths (MBytes): RWF= 68 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu May 5 12:51:55 2016.