Supplementary Material (ESI) for Dalton Transactions This journal is (c) The Royal Society of Chemistry 2008 Entering Link 1 = D:\g03w\l1.exe PID= 2668. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. 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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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevD.01 13-Oct-2005 26-Feb-2008 ****************************************** %chk=NBONiBu.chk %mem=1750mb ------------------------------ # B3LYP CEP-4G POP=(nbo, full) ------------------------------ 1/38=1/1; 2/17=6,18=5,40=1/2; 3/5=9,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,32=1,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; --- nbo --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 7 -4.20149 -0.00001 -0.00011 6 -4.98693 -0.07595 1.36346 6 -5.04645 -1.64297 1.92162 6 -5.8137 -2.63969 0.84655 6 -5.85618 -4.18519 1.46276 6 -4.98688 0.07609 -1.3637 6 -5.0465 1.64321 -1.92164 6 -5.81381 2.63977 -0.84644 6 -5.85597 4.18543 -1.46227 7 4.20158 0. 0.00004 6 4.98706 -0.07605 -1.36351 6 5.04644 -1.6431 -1.92162 6 5.81346 -2.6399 -0.84644 6 5.85544 -4.1855 -1.46242 6 4.98696 0.07604 1.36364 6 5.04657 1.64313 1.92165 6 5.81377 2.63976 0.84644 6 5.85605 4.18536 1.4624 6 -2.73993 -0.0001 -0.00007 6 2.74003 -0.00003 0. 16 -1.68665 -0.01967 1.55032 16 -1.6866 0.01944 -1.55043 16 1.6867 0.01967 1.55037 16 1.68676 -0.01962 -1.5504 28 0.00005 0.00001 -0.00004 1 -6.04027 0.33368 1.16251 1 -4.4247 0.58928 2.11751 1 -5.60473 -1.6424 2.9226 1 -3.97278 -2.00355 2.08402 1 -5.23362 -2.63835 -0.13844 1 -6.88021 -2.26826 0.66585 1 -6.37515 -4.88774 0.71815 1 -6.43045 -4.19019 2.45446 1 -4.7845 -4.54956 1.64391 1 -6.04019 -0.33367 -1.16288 1 -4.42453 -0.58897 -2.11782 1 -5.60479 1.64272 -2.9226 1 -3.97286 2.00389 -2.08402 1 -5.23391 2.6381 0.13864 1 -6.8804 2.26844 -0.66602 1 -6.37525 4.8878 -0.71771 1 -6.42979 4.19069 -2.45422 1 -4.7842 4.5498 -1.64286 1 6.04044 0.33346 -1.16256 1 4.42488 0.58922 -2.11757 1 5.60485 -1.64261 -2.92252 1 3.97276 -2.00357 -2.08417 1 5.23344 -2.63824 0.13858 1 6.88008 -2.26876 -0.66585 1 6.37448 -4.88805 -0.71786 1 6.42942 -4.19079 -2.45429 1 4.78363 -4.54968 -1.6432 1 6.04028 -0.33369 1.16281 1 4.42462 -0.58906 2.11773 1 5.60492 1.64261 2.92258 1 3.97293 2.00375 2.08412 1 5.23374 2.63819 -0.13858 1 6.88032 2.26842 0.66585 1 6.37521 4.88779 0.71781 1 6.43006 4.19053 2.45425 1 4.78432 4.54974 1.64321 Stoichiometry C18H36N2NiS4 Framework group C1[X(C18H36N2NiS4)] Deg. of freedom 177 Full point group C1 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 7 0 4.201488 -0.000011 0.000108 2 6 0 4.986934 -0.075947 -1.363459 3 6 0 5.046455 -1.642971 -1.921621 4 6 0 5.813696 -2.639693 -0.846547 5 6 0 5.856176 -4.185194 -1.462759 6 6 0 4.986875 0.076092 1.363698 7 6 0 5.046499 1.643212 1.921638 8 6 0 5.813806 2.639771 0.846443 9 6 0 5.855965 4.185427 1.462272 10 7 0 -4.201585 -0.000004 -0.000041 11 6 0 -4.987056 -0.076053 1.363507 12 6 0 -5.046443 -1.643101 1.921619 13 6 0 -5.813456 -2.639899 0.846439 14 6 0 -5.855437 -4.185504 1.462421 15 6 0 -4.986958 0.076039 -1.363643 16 6 0 -5.046569 1.643125 -1.921647 17 6 0 -5.813766 2.639757 -0.846440 18 6 0 -5.856051 4.185359 -1.462399 19 6 0 2.739930 -0.000102 0.000073 20 6 0 -2.740027 -0.000027 -0.000002 21 16 0 1.686648 -0.019668 -1.550324 22 16 0 1.686599 0.019440 1.550431 23 16 0 -1.686701 0.019671 -1.550367 24 16 0 -1.686757 -0.019619 1.550396 25 28 0 -0.000047 0.000006 0.000043 26 1 0 6.040274 0.333675 -1.162507 27 1 0 4.424701 0.589281 -2.117513 28 1 0 5.604727 -1.642398 -2.922601 29 1 0 3.972782 -2.003546 -2.084024 30 1 0 5.233623 -2.638348 0.138444 31 1 0 6.880207 -2.268263 -0.665848 32 1 0 6.375151 -4.887740 -0.718154 33 1 0 6.430445 -4.190191 -2.454462 34 1 0 4.784500 -4.549564 -1.643908 35 1 0 6.040189 -0.333665 1.162877 36 1 0 4.424529 -0.588968 2.117816 37 1 0 5.604788 1.642718 2.922604 38 1 0 3.972856 2.003889 2.084024 39 1 0 5.233909 2.638104 -0.138644 40 1 0 6.880398 2.268442 0.666022 41 1 0 6.375248 4.887801 0.717714 42 1 0 6.429794 4.190694 2.454224 43 1 0 4.784195 4.549804 1.642858 44 1 0 -6.040436 0.333462 1.162562 45 1 0 -4.424884 0.589218 2.117570 46 1 0 -5.604853 -1.642611 2.922520 47 1 0 -3.972759 -2.003570 2.084166 48 1 0 -5.233440 -2.638238 -0.138584 49 1 0 -6.880083 -2.268760 0.665851 50 1 0 -6.374479 -4.888045 0.717857 51 1 0 -6.429415 -4.190785 2.454289 52 1 0 -4.783632 -4.549675 1.643203 53 1 0 -6.040279 -0.333690 -1.162812 54 1 0 -4.424619 -0.589055 -2.117734 55 1 0 -5.604922 1.642608 -2.922577 56 1 0 -3.972926 2.003754 -2.084124 57 1 0 -5.233740 2.638188 0.138575 58 1 0 -6.880323 2.268416 -0.665848 59 1 0 -6.375212 4.887791 -0.717812 60 1 0 -6.430055 4.190532 -2.454251 61 1 0 -4.784319 4.549736 -1.643205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.2055194 0.0581648 0.0532162 Standard basis: CEP-4G (6D, 10F) There are 166 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 166 basis functions, 560 primitive gaussians, 166 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1352.2863873057 Hartrees. NAtoms= 61 NActive= 61 NUniq= 61 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=T One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2278 NPrTT= 24136 LenC2= 2193 LenP2D= 14127. LDataN: DoStor=F MaxTD1= 4 Len= 56 LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 166 RedAO= T NBF= 166 NBsUse= 166 1.00D-06 NBFU= 166 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 4.33D-02 ExpMax= 8.94D+01 ExpMxC= 5.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-04 within 128 cycles. Requested convergence on MAX density matrix=1.00D-02. Requested convergence on energy=1.00D-02. No special actions if energy rises. Keep R1 integrals in memory in canonical form, NReq= 99839388. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB+HF-LYP) = -352.066997645 A.U. after 9 cycles Convg = 0.5935D-04 -V/T = 2.5845 S**2 = 0.0000 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -4.09664 -2.60725 -2.60098 -2.54692 -0.94642 Alpha occ. eigenvalues -- -0.94450 -0.80008 -0.79782 -0.79217 -0.79214 Alpha occ. eigenvalues -- -0.77163 -0.77008 -0.74319 -0.74313 -0.71743 Alpha occ. eigenvalues -- -0.71564 -0.69673 -0.69302 -0.66682 -0.66659 Alpha occ. eigenvalues -- -0.66051 -0.65841 -0.61655 -0.61590 -0.60646 Alpha occ. eigenvalues -- -0.60645 -0.55102 -0.54544 -0.50509 -0.50447 Alpha occ. eigenvalues -- -0.48736 -0.48463 -0.46891 -0.46869 -0.46838 Alpha occ. eigenvalues -- -0.46403 -0.45784 -0.45768 -0.44475 -0.44474 Alpha occ. eigenvalues -- -0.43623 -0.43581 -0.43427 -0.42468 -0.41575 Alpha occ. eigenvalues -- -0.41499 -0.41175 -0.41120 -0.40321 -0.40304 Alpha occ. eigenvalues -- -0.39934 -0.39846 -0.37738 -0.37734 -0.37469 Alpha occ. eigenvalues -- -0.37106 -0.37083 -0.37060 -0.36984 -0.36964 Alpha occ. eigenvalues -- -0.36909 -0.36203 -0.36000 -0.35650 -0.35641 Alpha occ. eigenvalues -- -0.35272 -0.34463 -0.34362 -0.34012 -0.29860 Alpha occ. eigenvalues -- -0.29208 -0.28222 -0.28068 -0.27059 -0.26578 Alpha occ. eigenvalues -- -0.25470 -0.23134 -0.22821 -0.22781 -0.21442 Alpha virt. eigenvalues -- -0.07496 -0.06918 -0.06246 0.02092 0.05639 Alpha virt. eigenvalues -- 0.07366 0.07490 0.08628 0.12213 0.14323 Alpha virt. eigenvalues -- 0.14643 0.18620 0.18662 0.18708 0.19508 Alpha virt. eigenvalues -- 0.19689 0.21403 0.21908 0.21998 0.22077 Alpha virt. eigenvalues -- 0.22436 0.23060 0.24424 0.25035 0.25045 Alpha virt. eigenvalues -- 0.25433 0.25462 0.26235 0.26555 0.28990 Alpha virt. eigenvalues -- 0.32621 0.32651 0.32690 0.32753 0.34096 Alpha virt. eigenvalues -- 0.34729 0.34806 0.36990 0.37111 0.37712 Alpha virt. eigenvalues -- 0.38102 0.38160 0.38180 0.38579 0.38593 Alpha virt. eigenvalues -- 0.38899 0.38919 0.40763 0.41134 0.42225 Alpha virt. eigenvalues -- 0.42262 0.44332 0.44376 0.44392 0.44638 Alpha virt. eigenvalues -- 0.44707 0.44733 0.44939 0.44989 0.45066 Alpha virt. eigenvalues -- 0.45324 0.45984 0.46462 0.47587 0.47947 Alpha virt. eigenvalues -- 0.47965 0.48008 0.48053 0.48365 0.50879 Alpha virt. eigenvalues -- 0.52951 0.57603 0.68654 1.38971 1.40968 Alpha virt. eigenvalues -- 1.86394 1.96549 2.04861 2.38838 2.38941 Alpha virt. eigenvalues -- 2.39939 2.50644 3.03533 3.47646 26.53842 Alpha virt. eigenvalues -- 95.06394 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -4.09664 -2.60725 -2.60098 -2.54692 -0.94642 1 1 N 1S -0.00017 0.00011 0.00000 0.00000 0.45865 2 1PX 0.00008 -0.00007 0.00000 0.00000 -0.03232 3 1PY 0.00000 0.00000 0.00000 0.00004 0.00000 4 1PZ 0.00000 0.00000 0.00006 0.00000 0.00000 5 2 C 1S -0.00002 0.00003 0.00000 0.00000 0.12962 6 1PX -0.00002 -0.00009 0.00008 0.00000 -0.01943 7 1PY 0.00000 -0.00001 0.00001 0.00001 0.00382 8 1PZ 0.00000 0.00001 0.00001 0.00000 0.03331 9 3 C 1S -0.00002 0.00000 0.00000 0.00000 0.02684 10 1PX 0.00000 -0.00003 0.00002 0.00001 0.00029 11 1PY 0.00000 0.00003 -0.00002 0.00000 0.00394 12 1PZ 0.00001 0.00001 0.00001 -0.00001 -0.00063 13 4 C 1S 0.00000 0.00001 -0.00001 0.00000 0.00791 14 1PX -0.00001 -0.00001 0.00000 0.00001 -0.00006 15 1PY 0.00000 0.00001 -0.00001 0.00000 -0.00143 16 1PZ 0.00000 -0.00001 0.00001 0.00000 -0.00109 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00093 18 1PX 0.00000 0.00000 0.00000 0.00000 -0.00022 19 1PY 0.00000 0.00000 0.00000 0.00000 -0.00035 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00006 21 6 C 1S -0.00002 0.00003 0.00000 0.00000 0.12962 22 1PX -0.00002 -0.00009 -0.00008 0.00000 -0.01943 23 1PY 0.00000 0.00001 0.00001 0.00001 -0.00382 24 1PZ 0.00000 -0.00001 0.00001 0.00000 -0.03331 25 7 C 1S -0.00002 0.00000 0.00000 0.00000 0.02684 26 1PX 0.00000 -0.00003 -0.00002 -0.00001 0.00029 27 1PY 0.00000 -0.00003 -0.00002 0.00000 -0.00393 28 1PZ -0.00001 -0.00001 0.00001 -0.00001 0.00063 29 8 C 1S 0.00000 0.00001 0.00001 0.00000 0.00791 30 1PX -0.00001 -0.00001 0.00000 -0.00001 -0.00006 31 1PY 0.00000 -0.00001 -0.00001 0.00000 0.00143 32 1PZ 0.00000 0.00001 0.00001 0.00000 0.00108 33 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00093 34 1PX 0.00000 0.00000 0.00000 0.00000 -0.00022 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00035 36 1PZ 0.00000 0.00000 0.00000 0.00000 -0.00006 37 10 N 1S -0.00017 -0.00011 0.00000 0.00000 -0.45809 38 1PX -0.00008 -0.00007 0.00000 0.00000 -0.03228 39 1PY 0.00000 0.00000 0.00000 0.00004 0.00000 40 1PZ 0.00000 0.00000 0.00006 0.00000 0.00000 41 11 C 1S -0.00002 -0.00003 0.00000 0.00000 -0.12947 42 1PX 0.00002 -0.00009 0.00008 0.00000 -0.01941 43 1PY 0.00000 0.00001 -0.00001 0.00001 -0.00382 44 1PZ 0.00000 0.00001 0.00001 0.00000 0.03327 45 12 C 1S -0.00002 0.00000 0.00000 0.00000 -0.02681 46 1PX 0.00000 -0.00003 0.00002 -0.00001 0.00029 47 1PY 0.00000 -0.00003 0.00002 0.00000 -0.00393 48 1PZ -0.00001 0.00001 0.00001 0.00001 -0.00063 49 13 C 1S 0.00000 -0.00001 0.00001 0.00000 -0.00790 50 1PX 0.00001 -0.00001 0.00000 -0.00001 -0.00006 51 1PY 0.00000 -0.00001 0.00001 0.00000 0.00142 52 1PZ 0.00000 -0.00001 0.00001 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1.70866 84 1PZ 1.25509 85 22 S 1S 1.94010 86 1PX 1.23881 87 1PY 1.70865 88 1PZ 1.25511 89 23 S 1S 1.94010 90 1PX 1.23882 91 1PY 1.70866 92 1PZ 1.25511 93 24 S 1S 1.94010 94 1PX 1.23884 95 1PY 1.70865 96 1PZ 1.25508 97 25 Ni 1S 1.47056 98 1PX 1.61983 99 1PY 1.60446 100 1PZ 1.62062 101 2S 0.65638 102 2PX 0.21815 103 2PY 0.08177 104 2PZ 0.22612 105 3S 0.55715 106 3PX 0.39147 107 3PY 0.39405 108 3PZ 0.39227 109 4S -0.09811 110 4PX -0.20026 111 4PY -0.00968 112 4PZ -0.00198 113 5XX 0.82734 114 5YY 0.78498 115 5ZZ 0.83324 116 5XY 1.24897 117 5XZ 0.44593 118 5YZ 1.26881 119 6XX 0.35567 120 6YY 0.42428 121 6ZZ 0.34605 122 6XY 0.56074 123 6XZ 0.28982 124 6YZ 0.56398 125 7XX -0.08482 126 7YY 0.12301 127 7ZZ 0.02576 128 7XY 0.20098 129 7XZ 0.16289 130 7YZ 0.18699 131 26 H 1S 0.74997 132 27 H 1S 0.73422 133 28 H 1S 0.76248 134 29 H 1S 0.74795 135 30 H 1S 0.76263 136 31 H 1S 0.77459 137 32 H 1S 0.76661 138 33 H 1S 0.76849 139 34 H 1S 0.76376 140 35 H 1S 0.74997 141 36 H 1S 0.73421 142 37 H 1S 0.76248 143 38 H 1S 0.74795 144 39 H 1S 0.76263 145 40 H 1S 0.77458 146 41 H 1S 0.76661 147 42 H 1S 0.76849 148 43 H 1S 0.76376 149 44 H 1S 0.74997 150 45 H 1S 0.73422 151 46 H 1S 0.76248 152 47 H 1S 0.74794 153 48 H 1S 0.76263 154 49 H 1S 0.77459 155 50 H 1S 0.76661 156 51 H 1S 0.76849 157 52 H 1S 0.76376 158 53 H 1S 0.74997 159 54 H 1S 0.73421 160 55 H 1S 0.76248 161 56 H 1S 0.74795 162 57 H 1S 0.76263 163 58 H 1S 0.77459 164 59 H 1S 0.76661 165 60 H 1S 0.76849 166 61 H 1S 0.76376 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 N -0.238446 2 C -0.354473 3 C -0.444480 4 C -0.454098 5 C -0.693274 6 C -0.354474 7 C -0.444483 8 C -0.454100 9 C -0.693273 10 N -0.238437 11 C -0.354475 12 C -0.444482 13 C -0.454099 14 C -0.693275 15 C -0.354475 16 C -0.444483 17 C -0.454099 18 C -0.693274 19 C -0.178505 20 C -0.178495 21 S -0.142673 22 S -0.142674 23 S -0.142682 24 S -0.142677 25 Ni 0.512608 26 H 0.250031 27 H 0.265784 28 H 0.237524 29 H 0.252054 30 H 0.237374 31 H 0.225413 32 H 0.233392 33 H 0.231507 34 H 0.236242 35 H 0.250031 36 H 0.265789 37 H 0.237524 38 H 0.252052 39 H 0.237371 40 H 0.225416 41 H 0.233392 42 H 0.231509 43 H 0.236242 44 H 0.250032 45 H 0.265784 46 H 0.237522 47 H 0.252055 48 H 0.237373 49 H 0.225415 50 H 0.233392 51 H 0.231508 52 H 0.236243 53 H 0.250030 54 H 0.265787 55 H 0.237523 56 H 0.252053 57 H 0.237374 58 H 0.225415 59 H 0.233392 60 H 0.231508 61 H 0.236242 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 N -0.238446 2 C 0.161342 3 C 0.045098 4 C 0.008689 5 C 0.007867 6 C 0.161347 7 C 0.045094 8 C 0.008687 9 C 0.007870 10 N -0.238437 11 C 0.161341 12 C 0.045096 13 C 0.008689 14 C 0.007868 15 C 0.161342 16 C 0.045093 17 C 0.008690 18 C 0.007868 19 C -0.178505 20 C -0.178495 21 S -0.142673 22 S -0.142674 23 S -0.142682 24 S -0.142677 25 Ni 0.512608 26 H 0.000000 27 H 0.000000 28 H 0.000000 29 H 0.000000 30 H 0.000000 31 H 0.000000 32 H 0.000000 33 H 0.000000 34 H 0.000000 35 H 0.000000 36 H 0.000000 37 H 0.000000 38 H 0.000000 39 H 0.000000 40 H 0.000000 41 H 0.000000 42 H 0.000000 43 H 0.000000 44 H 0.000000 45 H 0.000000 46 H 0.000000 47 H 0.000000 48 H 0.000000 49 H 0.000000 50 H 0.000000 51 H 0.000000 52 H 0.000000 53 H 0.000000 54 H 0.000000 55 H 0.000000 56 H 0.000000 57 H 0.000000 58 H 0.000000 59 H 0.000000 60 H 0.000000 61 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 16109.0114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.0914 YY= -202.3840 ZZ= -205.9795 XY= 0.0017 XZ= 0.0015 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 46.0602 YY= -21.2324 ZZ= -24.8279 XY= 0.0017 XZ= 0.0015 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0109 YYY= 0.0019 ZZZ= 0.0012 XYY= -0.0002 XXY= 0.0080 XXZ= 0.0021 XZZ= 0.0009 YZZ= 0.0013 YYZ= 0.0015 XYZ= 12.5177 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX=-21502.9206 YYYY= -5475.7641 ZZZZ= -2626.0699 XXXY= 0.0431 XXXZ= 0.0279 YYYX= 0.0119 YYYZ= 0.0000 ZZZX= 0.0150 ZZZY= -0.0028 XXYY= -4800.6200 XXZZ= -4175.3978 YYZZ= -1341.4435 XXYZ= 0.0005 YYXZ= 0.0037 ZZXY= 0.0061 N-N= 1.352286387306D+03 E-N=-3.491784845141D+03 KE= 2.222007250336D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -4.09664 2.41369 2 (A)--O -2.60725 4.61473 3 (A)--O -2.60098 4.62040 4 (A)--O -2.54692 4.61094 5 (A)--O -0.94642 0.41470 6 (A)--O -0.94450 0.40814 7 (A)--O -0.80008 0.37765 8 (A)--O -0.79782 0.38206 9 (A)--O -0.79217 0.31084 10 (A)--O -0.79214 0.31060 11 (A)--O -0.77163 0.35725 12 (A)--O -0.77008 0.36792 13 (A)--O -0.74319 0.39177 14 (A)--O -0.74313 0.39201 15 (A)--O -0.71743 0.48040 16 (A)--O -0.71564 0.48026 17 (A)--O -0.69673 0.49592 18 (A)--O -0.69302 0.54647 19 (A)--O -0.66682 0.51621 20 (A)--O -0.66659 0.52061 21 (A)--O -0.66051 0.61491 22 (A)--O -0.65841 0.62106 23 (A)--O -0.61655 0.56334 24 (A)--O -0.61590 0.56681 25 (A)--O -0.60646 0.58446 26 (A)--O -0.60645 0.58467 27 (A)--O -0.55102 0.83055 28 (A)--O -0.54544 0.88775 29 (A)--O -0.50509 0.90026 30 (A)--O -0.50447 0.91499 31 (A)--O -0.48736 0.77695 32 (A)--O -0.48463 0.74789 33 (A)--O -0.46891 0.79950 34 (A)--O -0.46869 0.88981 35 (A)--O -0.46838 0.90411 36 (A)--O -0.46403 0.77081 37 (A)--O -0.45784 0.88810 38 (A)--O -0.45768 0.89285 39 (A)--O -0.44475 0.92169 40 (A)--O -0.44474 0.92246 41 (A)--O -0.43623 0.94561 42 (A)--O -0.43581 0.88563 43 (A)--O -0.43427 1.08977 44 (A)--O -0.42468 0.98931 45 (A)--O -0.41575 0.98616 46 (A)--O -0.41499 0.99931 47 (A)--O -0.41175 1.02038 48 (A)--O -0.41120 1.04252 49 (A)--O -0.40321 0.97226 50 (A)--O -0.40304 0.97613 51 (A)--O -0.39934 1.04099 52 (A)--O -0.39846 1.02364 53 (A)--O -0.37738 1.17701 54 (A)--O -0.37734 1.13590 55 (A)--O -0.37469 0.92082 56 (A)--O -0.37106 1.03703 57 (A)--O -0.37083 1.04058 58 (A)--O -0.37060 1.02985 59 (A)--O -0.36984 1.07429 60 (A)--O -0.36964 1.06878 61 (A)--O -0.36909 1.01877 62 (A)--O -0.36203 1.15300 63 (A)--O -0.36000 1.14666 64 (A)--O -0.35650 1.20604 65 (A)--O -0.35641 1.20744 66 (A)--O -0.35272 1.50728 67 (A)--O -0.34463 1.33027 68 (A)--O -0.34362 1.14038 69 (A)--O -0.34012 1.27236 70 (A)--O -0.29860 8.14941 71 (A)--O -0.29208 2.80745 72 (A)--O -0.28222 4.42176 73 (A)--O -0.28068 4.86090 74 (A)--O -0.27059 0.90396 75 (A)--O -0.26578 1.28308 76 (A)--O -0.25470 0.83069 77 (A)--O -0.23134 1.14677 78 (A)--O -0.22821 7.23757 79 (A)--O -0.22781 5.08646 80 (A)--O -0.21442 4.33858 81 (A)--V -0.07496 1.72213 82 (A)--V -0.06918 6.32923 83 (A)--V -0.06246 1.75901 84 (A)--V 0.02092 1.33628 85 (A)--V 0.05639 1.35024 86 (A)--V 0.07366 0.46359 87 (A)--V 0.07490 1.88135 88 (A)--V 0.08628 1.95873 89 (A)--V 0.12213 1.45323 90 (A)--V 0.14323 1.91157 91 (A)--V 0.14643 2.13677 92 (A)--V 0.18620 2.15260 93 (A)--V 0.18662 0.71008 94 (A)--V 0.18708 2.19070 95 (A)--V 0.19508 2.13046 96 (A)--V 0.19689 2.24673 97 (A)--V 0.21403 1.03107 98 (A)--V 0.21908 1.44169 99 (A)--V 0.21998 2.35712 100 (A)--V 0.22077 2.04163 101 (A)--V 0.22436 2.02963 102 (A)--V 0.23060 2.08885 103 (A)--V 0.24424 1.80129 104 (A)--V 0.25035 2.37006 105 (A)--V 0.25045 2.35930 106 (A)--V 0.25433 2.53038 107 (A)--V 0.25462 2.55945 108 (A)--V 0.26235 2.36207 109 (A)--V 0.26555 2.27639 110 (A)--V 0.28990 2.44852 111 (A)--V 0.32621 1.96369 112 (A)--V 0.32651 1.96099 113 (A)--V 0.32690 1.96557 114 (A)--V 0.32753 1.98869 115 (A)--V 0.34096 1.79712 116 (A)--V 0.34729 2.13836 117 (A)--V 0.34806 2.13650 118 (A)--V 0.36990 2.21452 119 (A)--V 0.37111 2.16256 120 (A)--V 0.37712 2.20946 121 (A)--V 0.38102 2.22112 122 (A)--V 0.38160 2.21836 123 (A)--V 0.38180 2.21788 124 (A)--V 0.38579 2.13708 125 (A)--V 0.38593 2.16379 126 (A)--V 0.38899 2.25023 127 (A)--V 0.38919 2.24903 128 (A)--V 0.40763 2.17609 129 (A)--V 0.41134 1.88114 130 (A)--V 0.42225 2.04197 131 (A)--V 0.42262 2.30408 132 (A)--V 0.44332 1.92138 133 (A)--V 0.44376 1.96872 134 (A)--V 0.44392 2.04519 135 (A)--V 0.44638 2.00508 136 (A)--V 0.44707 2.10489 137 (A)--V 0.44733 2.14758 138 (A)--V 0.44939 2.33988 139 (A)--V 0.44989 2.17732 140 (A)--V 0.45066 2.20530 141 (A)--V 0.45324 2.24893 142 (A)--V 0.45984 2.15428 143 (A)--V 0.46462 2.20478 144 (A)--V 0.47587 2.22500 145 (A)--V 0.47947 1.81485 146 (A)--V 0.47965 1.79025 147 (A)--V 0.48008 1.85599 148 (A)--V 0.48053 1.79429 149 (A)--V 0.48365 2.15838 150 (A)--V 0.50879 1.50891 151 (A)--V 0.52951 2.80541 152 (A)--V 0.57603 1.31234 153 (A)--V 0.68654 2.11020 154 (A)--V 1.38971 3.02321 155 (A)--V 1.40968 4.86686 156 (A)--V 1.86394 4.94893 157 (A)--V 1.96549 4.92670 158 (A)--V 2.04861 5.01068 159 (A)--V 2.38838 9.55856 160 (A)--V 2.38941 9.58425 161 (A)--V 2.39939 9.53414 162 (A)--V 2.50644 8.57730 163 (A)--V 3.03533 7.93610 164 (A)--V 3.47646 4.31149 165 (A)--V 26.53842 20.70213 166 (A)--V 95.06394 21.77193 Total kinetic energy from orbitals= 2.222007250336D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: nbo Storage needed: 94058 in NPA, 114477 in NBO ( 229365322 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 N 1 S Val( 2S) 1.37354 -0.53841 2 N 1 px Val( 2p) 1.10762 -0.18038 3 N 1 py Val( 2p) 1.58893 -0.27631 4 N 1 pz Val( 2p) 1.12345 -0.19571 5 C 2 S Val( 2S) 1.19308 -0.30549 6 C 2 px Val( 2p) 1.08554 -0.11868 7 C 2 py Val( 2p) 1.06849 -0.12133 8 C 2 pz Val( 2p) 0.90875 -0.10752 9 C 3 S Val( 2S) 1.19036 -0.26953 10 C 3 px Val( 2p) 1.14837 -0.09017 11 C 3 py Val( 2p) 0.94606 -0.08365 12 C 3 pz Val( 2p) 1.08526 -0.08932 13 C 4 S Val( 2S) 1.17851 -0.25867 14 C 4 px Val( 2p) 1.12504 -0.07870 15 C 4 py Val( 2p) 0.97068 -0.07923 16 C 4 pz Val( 2p) 1.08455 -0.08301 17 C 5 S Val( 2S) 1.21502 -0.25454 18 C 5 px Val( 2p) 1.18536 -0.09073 19 C 5 py Val( 2p) 1.04587 -0.08814 20 C 5 pz Val( 2p) 1.16019 -0.08899 21 C 6 S Val( 2S) 1.19308 -0.30549 22 C 6 px Val( 2p) 1.08556 -0.11868 23 C 6 py Val( 2p) 1.06847 -0.12133 24 C 6 pz Val( 2p) 0.90875 -0.10753 25 C 7 S Val( 2S) 1.19036 -0.26954 26 C 7 px Val( 2p) 1.14836 -0.09017 27 C 7 py Val( 2p) 0.94607 -0.08366 28 C 7 pz Val( 2p) 1.08526 -0.08933 29 C 8 S Val( 2S) 1.17851 -0.25868 30 C 8 px Val( 2p) 1.12504 -0.07871 31 C 8 py Val( 2p) 0.97067 -0.07923 32 C 8 pz Val( 2p) 1.08456 -0.08302 33 C 9 S Val( 2S) 1.21502 -0.25454 34 C 9 px Val( 2p) 1.18536 -0.09073 35 C 9 py Val( 2p) 1.04584 -0.08814 36 C 9 pz Val( 2p) 1.16022 -0.08900 37 N 10 S Val( 2S) 1.37354 -0.53841 38 N 10 px Val( 2p) 1.10762 -0.18038 39 N 10 py Val( 2p) 1.58893 -0.27631 40 N 10 pz Val( 2p) 1.12344 -0.19571 41 C 11 S Val( 2S) 1.19308 -0.30549 42 C 11 px Val( 2p) 1.08554 -0.11868 43 C 11 py Val( 2p) 1.06849 -0.12133 44 C 11 pz Val( 2p) 0.90876 -0.10753 45 C 12 S Val( 2S) 1.19036 -0.26953 46 C 12 px Val( 2p) 1.14839 -0.09017 47 C 12 py Val( 2p) 0.94605 -0.08365 48 C 12 pz Val( 2p) 1.08525 -0.08932 49 C 13 S Val( 2S) 1.17851 -0.25867 50 C 13 px Val( 2p) 1.12506 -0.07870 51 C 13 py Val( 2p) 0.97065 -0.07923 52 C 13 pz Val( 2p) 1.08455 -0.08301 53 C 14 S Val( 2S) 1.21502 -0.25454 54 C 14 px Val( 2p) 1.18537 -0.09073 55 C 14 py Val( 2p) 1.04585 -0.08813 56 C 14 pz Val( 2p) 1.16021 -0.08899 57 C 15 S Val( 2S) 1.19308 -0.30549 58 C 15 px Val( 2p) 1.08556 -0.11868 59 C 15 py Val( 2p) 1.06848 -0.12133 60 C 15 pz Val( 2p) 0.90875 -0.10752 61 C 16 S Val( 2S) 1.19036 -0.26953 62 C 16 px Val( 2p) 1.14837 -0.09017 63 C 16 py Val( 2p) 0.94606 -0.08365 64 C 16 pz Val( 2p) 1.08526 -0.08932 65 C 17 S Val( 2S) 1.17851 -0.25867 66 C 17 px Val( 2p) 1.12505 -0.07870 67 C 17 py Val( 2p) 0.97067 -0.07923 68 C 17 pz Val( 2p) 1.08455 -0.08301 69 C 18 S Val( 2S) 1.21502 -0.25454 70 C 18 px Val( 2p) 1.18536 -0.09073 71 C 18 py Val( 2p) 1.04585 -0.08814 72 C 18 pz Val( 2p) 1.16021 -0.08899 73 C 19 S Val( 2S) 1.24464 -0.40176 74 C 19 px Val( 2p) 0.83527 -0.07189 75 C 19 py Val( 2p) 0.90603 -0.19986 76 C 19 pz Val( 2p) 0.95418 -0.14188 77 C 20 S Val( 2S) 1.24464 -0.40176 78 C 20 px Val( 2p) 0.83527 -0.07188 79 C 20 py Val( 2p) 0.90603 -0.19985 80 C 20 pz Val( 2p) 0.95417 -0.14188 81 S 21 S Val( 3S) 1.86581 -0.59404 82 S 21 px Val( 3p) 1.33087 -0.20851 83 S 21 py Val( 3p) 1.73777 -0.23265 84 S 21 pz Val( 3p) 1.28628 -0.19437 85 S 22 S Val( 3S) 1.86581 -0.59403 86 S 22 px Val( 3p) 1.33085 -0.20850 87 S 22 py Val( 3p) 1.73777 -0.23265 88 S 22 pz Val( 3p) 1.28630 -0.19437 89 S 23 S Val( 3S) 1.86581 -0.59404 90 S 23 px Val( 3p) 1.33086 -0.20850 91 S 23 py Val( 3p) 1.73777 -0.23265 92 S 23 pz Val( 3p) 1.28630 -0.19437 93 S 24 S Val( 3S) 1.86581 -0.59404 94 S 24 px Val( 3p) 1.33087 -0.20851 95 S 24 py Val( 3p) 1.73777 -0.23265 96 S 24 pz Val( 3p) 1.28628 -0.19437 97 Ni 25 S Cor( 3S) 1.99985 -4.06747 98 Ni 25 S Val( 4S) 0.53532 0.09149 99 Ni 25 S Ryd( 5S) 0.01326 0.61791 100 Ni 25 S Ryd( 6S) 0.00251 2.57413 101 Ni 25 S Ryd( 7S) 0.00013 7.86319 102 Ni 25 S Ryd( 8S) 0.00001 23.24338 103 Ni 25 S Ryd( 9S) 0.00000 91.53023 104 Ni 25 px Cor( 3p) 1.99988 -2.60195 105 Ni 25 px Ryd( 5p) 0.03818 0.48523 106 Ni 25 px Ryd( 4p) 0.02244 0.43031 107 Ni 25 px Ryd( 6p) 0.00058 1.96837 108 Ni 25 py Cor( 3p) 1.99992 -2.54636 109 Ni 25 py Ryd( 4p) 0.01454 0.12915 110 Ni 25 py Ryd( 5p) 0.00149 0.17903 111 Ni 25 py Ryd( 6p) 0.00005 1.81292 112 Ni 25 pz Cor( 3p) 1.99996 -2.59645 113 Ni 25 pz Ryd( 5p) 0.02180 0.45233 114 Ni 25 pz Ryd( 4p) 0.00940 0.31715 115 Ni 25 pz Ryd( 6p) 0.00015 1.88379 116 Ni 25 dxy Val( 3d) 1.99060 -0.26173 117 Ni 25 dxy Ryd( 4d) 0.00296 0.46806 118 Ni 25 dxy Ryd( 5d) 0.00001 2.38836 119 Ni 25 dxz Val( 3d) 1.02139 -0.20727 120 Ni 25 dxz Ryd( 4d) 0.01029 1.66436 121 Ni 25 dxz Ryd( 5d) 0.00015 2.73954 122 Ni 25 dyz Val( 3d) 1.99860 -0.25614 123 Ni 25 dyz Ryd( 4d) 0.00364 0.47577 124 Ni 25 dyz Ryd( 5d) 0.00001 2.38708 125 Ni 25 dx2y2 Val( 3d) 1.98025 -0.26115 126 Ni 25 dx2y2 Ryd( 4d) 0.00442 1.17558 127 Ni 25 dx2y2 Ryd( 5d) 0.00009 2.55998 128 Ni 25 dz2 Val( 3d) 1.98858 -0.28786 129 Ni 25 dz2 Ryd( 4d) 0.00099 0.57874 130 Ni 25 dz2 Ryd( 5d) 0.00009 2.40501 131 H 26 S Val( 1S) 0.80226 0.01385 132 H 27 S Val( 1S) 0.78532 0.02472 133 H 28 S Val( 1S) 0.80525 0.04055 134 H 29 S Val( 1S) 0.79304 0.05516 135 H 30 S Val( 1S) 0.80677 0.05205 136 H 31 S Val( 1S) 0.81772 0.04288 137 H 32 S Val( 1S) 0.79820 0.05090 138 H 33 S Val( 1S) 0.80087 0.05124 139 H 34 S Val( 1S) 0.79650 0.05438 140 H 35 S Val( 1S) 0.80226 0.01385 141 H 36 S Val( 1S) 0.78532 0.02472 142 H 37 S Val( 1S) 0.80525 0.04055 143 H 38 S Val( 1S) 0.79305 0.05516 144 H 39 S Val( 1S) 0.80677 0.05205 145 H 40 S Val( 1S) 0.81772 0.04288 146 H 41 S Val( 1S) 0.79820 0.05090 147 H 42 S Val( 1S) 0.80087 0.05124 148 H 43 S Val( 1S) 0.79650 0.05438 149 H 44 S Val( 1S) 0.80226 0.01385 150 H 45 S Val( 1S) 0.78532 0.02472 151 H 46 S Val( 1S) 0.80525 0.04055 152 H 47 S Val( 1S) 0.79304 0.05517 153 H 48 S Val( 1S) 0.80677 0.05205 154 H 49 S Val( 1S) 0.81772 0.04289 155 H 50 S Val( 1S) 0.79820 0.05090 156 H 51 S Val( 1S) 0.80087 0.05125 157 H 52 S Val( 1S) 0.79650 0.05438 158 H 53 S Val( 1S) 0.80226 0.01385 159 H 54 S Val( 1S) 0.78532 0.02472 160 H 55 S Val( 1S) 0.80525 0.04055 161 H 56 S Val( 1S) 0.79305 0.05516 162 H 57 S Val( 1S) 0.80677 0.05205 163 H 58 S Val( 1S) 0.81772 0.04289 164 H 59 S Val( 1S) 0.79820 0.05090 165 H 60 S Val( 1S) 0.80087 0.05125 166 H 61 S Val( 1S) 0.79650 0.05438 [ 90 electrons found in the effective core potential] WARNING: Population inversion found on atom Ni 25 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- N 1 -0.19354 2.00000 5.19354 0.00000 7.19354 C 2 -0.25586 2.00000 4.25586 0.00000 6.25586 C 3 -0.37005 2.00000 4.37005 0.00000 6.37005 C 4 -0.35877 2.00000 4.35877 0.00000 6.35877 C 5 -0.60645 2.00000 4.60645 0.00000 6.60645 C 6 -0.25586 2.00000 4.25586 0.00000 6.25586 C 7 -0.37005 2.00000 4.37005 0.00000 6.37005 C 8 -0.35877 2.00000 4.35877 0.00000 6.35877 C 9 -0.60645 2.00000 4.60645 0.00000 6.60645 N 10 -0.19353 2.00000 5.19353 0.00000 7.19353 C 11 -0.25586 2.00000 4.25586 0.00000 6.25586 C 12 -0.37005 2.00000 4.37005 0.00000 6.37005 C 13 -0.35877 2.00000 4.35877 0.00000 6.35877 C 14 -0.60645 2.00000 4.60645 0.00000 6.60645 C 15 -0.25586 2.00000 4.25586 0.00000 6.25586 C 16 -0.37005 2.00000 4.37005 0.00000 6.37005 C 17 -0.35877 2.00000 4.35877 0.00000 6.35877 C 18 -0.60645 2.00000 4.60645 0.00000 6.60645 C 19 0.05988 2.00000 3.94012 0.00000 5.94012 C 20 0.05989 2.00000 3.94011 0.00000 5.94011 S 21 -0.22073 10.00000 6.22073 0.00000 16.22073 S 22 -0.22073 10.00000 6.22073 0.00000 16.22073 S 23 -0.22074 10.00000 6.22074 0.00000 16.22074 S 24 -0.22073 10.00000 6.22073 0.00000 16.22073 Ni 25 0.33848 17.99960 9.51475 0.14718 27.66152 H 26 0.19774 0.00000 0.80226 0.00000 0.80226 H 27 0.21468 0.00000 0.78532 0.00000 0.78532 H 28 0.19475 0.00000 0.80525 0.00000 0.80525 H 29 0.20696 0.00000 0.79304 0.00000 0.79304 H 30 0.19323 0.00000 0.80677 0.00000 0.80677 H 31 0.18228 0.00000 0.81772 0.00000 0.81772 H 32 0.20180 0.00000 0.79820 0.00000 0.79820 H 33 0.19913 0.00000 0.80087 0.00000 0.80087 H 34 0.20350 0.00000 0.79650 0.00000 0.79650 H 35 0.19774 0.00000 0.80226 0.00000 0.80226 H 36 0.21468 0.00000 0.78532 0.00000 0.78532 H 37 0.19475 0.00000 0.80525 0.00000 0.80525 H 38 0.20695 0.00000 0.79305 0.00000 0.79305 H 39 0.19323 0.00000 0.80677 0.00000 0.80677 H 40 0.18228 0.00000 0.81772 0.00000 0.81772 H 41 0.20180 0.00000 0.79820 0.00000 0.79820 H 42 0.19913 0.00000 0.80087 0.00000 0.80087 H 43 0.20350 0.00000 0.79650 0.00000 0.79650 H 44 0.19774 0.00000 0.80226 0.00000 0.80226 H 45 0.21468 0.00000 0.78532 0.00000 0.78532 H 46 0.19475 0.00000 0.80525 0.00000 0.80525 H 47 0.20696 0.00000 0.79304 0.00000 0.79304 H 48 0.19323 0.00000 0.80677 0.00000 0.80677 H 49 0.18228 0.00000 0.81772 0.00000 0.81772 H 50 0.20180 0.00000 0.79820 0.00000 0.79820 H 51 0.19913 0.00000 0.80087 0.00000 0.80087 H 52 0.20350 0.00000 0.79650 0.00000 0.79650 H 53 0.19774 0.00000 0.80226 0.00000 0.80226 H 54 0.21468 0.00000 0.78532 0.00000 0.78532 H 55 0.19475 0.00000 0.80525 0.00000 0.80525 H 56 0.20695 0.00000 0.79305 0.00000 0.79305 H 57 0.19323 0.00000 0.80677 0.00000 0.80677 H 58 0.18228 0.00000 0.81772 0.00000 0.81772 H 59 0.20180 0.00000 0.79820 0.00000 0.79820 H 60 0.19913 0.00000 0.80087 0.00000 0.80087 H 61 0.20350 0.00000 0.79650 0.00000 0.79650 ======================================================================= * Total * 0.00000 97.99960 151.85322 0.14718 250.00000 Natural Population -------------------------------------------------------- Effective Core 90.00000 Core 7.99960 ( 99.9950% of 8) Valence 151.85322 ( 99.9034% of 152) Natural Minimal Basis 249.85282 ( 99.9411% of 250) Natural Rydberg Basis 0.14718 ( 0.0589% of 250) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- N 1 [core]2S( 1.37)2p( 3.82) C 2 [core]2S( 1.19)2p( 3.06) C 3 [core]2S( 1.19)2p( 3.18) C 4 [core]2S( 1.18)2p( 3.18) C 5 [core]2S( 1.22)2p( 3.39) C 6 [core]2S( 1.19)2p( 3.06) C 7 [core]2S( 1.19)2p( 3.18) C 8 [core]2S( 1.18)2p( 3.18) C 9 [core]2S( 1.22)2p( 3.39) N 10 [core]2S( 1.37)2p( 3.82) C 11 [core]2S( 1.19)2p( 3.06) C 12 [core]2S( 1.19)2p( 3.18) C 13 [core]2S( 1.18)2p( 3.18) C 14 [core]2S( 1.22)2p( 3.39) C 15 [core]2S( 1.19)2p( 3.06) C 16 [core]2S( 1.19)2p( 3.18) C 17 [core]2S( 1.18)2p( 3.18) C 18 [core]2S( 1.22)2p( 3.39) C 19 [core]2S( 1.24)2p( 2.70) C 20 [core]2S( 1.24)2p( 2.70) S 21 [core]3S( 1.87)3p( 4.35) S 22 [core]3S( 1.87)3p( 4.35) S 23 [core]3S( 1.87)3p( 4.35) S 24 [core]3S( 1.87)3p( 4.35) Ni 25 [core]4S( 0.54)3d( 8.98)4p( 0.05)5S( 0.01)4d( 0.02)5p( 0.06) H 26 1S( 0.80) H 27 1S( 0.79) H 28 1S( 0.81) H 29 1S( 0.79) H 30 1S( 0.81) H 31 1S( 0.82) H 32 1S( 0.80) H 33 1S( 0.80) H 34 1S( 0.80) H 35 1S( 0.80) H 36 1S( 0.79) H 37 1S( 0.81) H 38 1S( 0.79) H 39 1S( 0.81) H 40 1S( 0.82) H 41 1S( 0.80) H 42 1S( 0.80) H 43 1S( 0.80) H 44 1S( 0.80) H 45 1S( 0.79) H 46 1S( 0.81) H 47 1S( 0.79) H 48 1S( 0.81) H 49 1S( 0.82) H 50 1S( 0.80) H 51 1S( 0.80) H 52 1S( 0.80) H 53 1S( 0.80) H 54 1S( 0.79) H 55 1S( 0.81) H 56 1S( 0.79) H 57 1S( 0.81) H 58 1S( 0.82) H 59 1S( 0.80) H 60 1S( 0.80) H 61 1S( 0.80) 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) 1.90 246.98895 3.01105 4 62 0 14 6 4 0.49 2(2) 1.90 246.98793 3.01207 4 62 0 14 6 4 0.48 3(3) 1.90 246.98896 3.01104 4 62 0 14 6 4 0.48 4(1) 1.80 246.98896 3.01104 4 62 0 14 6 4 0.48 5(2) 1.80 246.98793 3.01207 4 62 0 14 6 4 0.49 6(3) 1.80 246.98896 3.01104 4 62 0 14 6 4 0.48 7(1) 1.70 246.99185 3.00815 4 62 0 14 2 4 0.48 8(2) 1.70 246.99083 3.00917 4 62 0 14 2 4 0.49 9(3) 1.70 246.99185 3.00815 4 62 0 14 2 4 0.48 The hybrids on atom 20 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.200 to 0.250 and the NBO search repeated. The hybrids on atom 20 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.250 to 0.300 and the NBO search repeated. The hybrids on atom 20 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.300 to 0.350 and the NBO search repeated. The hybrids on atom 20 are linearly dependent. An eigenvalue ( 0.000000) of the hybrid overlap matrix is too small (<0.00010). PRJTHR will be raised from 0.350 to 0.400 and the NBO search repeated. 10(1) 1.60 246.99185 3.00815 4 62 0 14 2 4 0.48 11(2) 1.60 246.99083 3.00917 4 62 0 14 2 4 0.49 12(3) 1.60 246.99185 3.00815 4 62 0 14 2 4 0.48 13(1) 1.50 245.50410 4.49590 4 58 0 18 0 4 0.49 14(2) 1.50 245.50410 4.49590 4 58 0 18 0 4 0.49 15(1) 1.70 246.99185 3.00815 4 62 0 14 2 4 0.48 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 90.00000 Core 7.99960 ( 99.995% of 8) Valence Lewis 148.99225 ( 98.021% of 152) ================== ============================ Total Lewis 246.99185 ( 98.797% of 250) ----------------------------------------------------- Valence non-Lewis 2.84680 ( 1.139% of 250) Rydberg non-Lewis 0.16135 ( 0.065% of 250) ================== ============================ Total non-Lewis 3.00815 ( 1.203% of 250) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97502) BD ( 1) N 1 - C 2 ( 60.51%) 0.7779* N 1 s( 32.83%)p 2.05( 67.17%) 0.5730 0.4144 -0.0298 -0.7065 ( 39.49%) 0.6284* C 2 s( 21.64%)p 3.62( 78.36%) 0.4651 -0.4440 0.0285 0.7653 2. (1.97502) BD ( 1) N 1 - C 6 ( 60.51%) 0.7779* N 1 s( 32.83%)p 2.05( 67.17%) 0.5730 0.4143 0.0299 0.7065 ( 39.49%) 0.6284* C 6 s( 21.64%)p 3.62( 78.36%) 0.4651 -0.4439 -0.0286 -0.7654 3. (1.97747) BD ( 1) N 1 - C 19 ( 58.41%) 0.7643* N 1 s( 34.34%)p 1.91( 65.66%) 0.5860 -0.8103 -0.0001 0.0000 ( 41.59%) 0.6449* C 19 s( 33.86%)p 1.95( 66.14%) 0.5819 0.8132 0.0000 0.0000 4. (1.96303) BD ( 2) N 1 - C 19 ( 73.95%) 0.8599* N 1 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.9991 -0.0422 ( 26.05%) 0.5104* C 19 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.9996 -0.0284 5. (1.98190) BD ( 1) C 2 - C 3 ( 52.08%) 0.7217* C 2 s( 26.88%)p 2.72( 73.12%) 0.5185 0.0260 -0.8110 -0.2699 ( 47.92%) 0.6922* C 3 s( 23.69%)p 3.22( 76.31%) 0.4867 -0.0233 0.8182 0.3053 6. (1.98559) BD ( 1) C 2 - H 26 ( 59.95%) 0.7743* C 2 s( 25.76%)p 2.88( 74.24%) 0.5075 0.7942 0.3030 0.1410 ( 40.05%) 0.6328* H 26 s(100.00%) 1.0000 7. (1.98250) BD ( 1) C 2 - H 27 ( 60.81%) 0.7798* C 2 s( 25.72%)p 2.89( 74.28%) 0.5072 -0.4141 0.4997 -0.5671 ( 39.19%) 0.6260* H 27 s(100.00%) 1.0000 8. (1.98839) BD ( 1) C 3 - C 4 ( 50.57%) 0.7111* C 3 s( 25.96%)p 2.85( 74.04%) 0.5095 0.4054 -0.5035 0.5680 ( 49.43%) 0.7031* C 4 s( 24.81%)p 3.03( 75.19%) 0.4981 -0.3969 0.5237 -0.5657 9. (1.98273) BD ( 1) C 3 - H 28 ( 59.66%) 0.7724* C 3 s( 24.95%)p 3.01( 75.05%) 0.4995 0.4253 -0.0035 -0.7547 ( 40.34%) 0.6351* H 28 s(100.00%) 1.0000 10. (1.98770) BD ( 1) C 3 - H 29 ( 60.43%) 0.7774* C 3 s( 25.40%)p 2.94( 74.60%) -0.5040 0.8088 0.2777 0.1210 ( 39.57%) 0.6290* H 29 s(100.00%) -1.0000 11. (1.99053) BD ( 1) C 4 - C 5 ( 49.72%) 0.7051* C 4 s( 24.94%)p 3.01( 75.06%) 0.4994 0.0247 -0.8040 -0.3219 ( 50.28%) 0.7091* C 5 s( 24.79%)p 3.03( 75.21%) 0.4979 -0.0168 0.8041 0.3245 12. (1.98847) BD ( 1) C 4 - H 30 ( 59.74%) 0.7729* C 4 s( 25.15%)p 2.98( 74.85%) 0.5015 -0.4365 -0.0010 0.7469 ( 40.26%) 0.6345* H 30 s(100.00%) 1.0000 13. (1.98916) BD ( 1) C 4 - H 31 ( 59.20%) 0.7694* C 4 s( 25.10%)p 2.98( 74.90%) 0.5010 0.8070 0.2816 0.1356 ( 40.80%) 0.6387* H 31 s(100.00%) 1.0000 14. (1.99166) BD ( 1) C 5 - H 32 ( 60.07%) 0.7751* C 5 s( 24.92%)p 3.01( 75.08%) 0.4992 0.3928 -0.5283 0.5634 ( 39.93%) 0.6319* H 32 s(100.00%) 1.0000 15. (1.99469) BD ( 1) C 5 - H 33 ( 60.02%) 0.7747* C 5 s( 25.16%)p 2.97( 74.84%) 0.5016 0.4353 0.0003 -0.7476 ( 39.98%) 0.6323* H 33 s(100.00%) 1.0000 16. (1.99457) BD ( 1) C 5 - H 34 ( 60.23%) 0.7761* C 5 s( 25.14%)p 2.98( 74.86%) -0.5014 0.8099 0.2728 0.1353 ( 39.77%) 0.6306* H 34 s(100.00%) -1.0000 17. (1.98190) BD ( 1) C 6 - C 7 ( 52.08%) 0.7217* C 6 s( 26.88%)p 2.72( 73.12%) 0.5185 0.0260 0.8110 0.2697 ( 47.92%) 0.6922* C 7 s( 23.69%)p 3.22( 76.31%) 0.4867 -0.0233 -0.8182 -0.3052 18. (1.98559) BD ( 1) C 6 - H 35 ( 59.95%) 0.7743* C 6 s( 25.76%)p 2.88( 74.24%) 0.5075 0.7942 -0.3031 -0.1409 ( 40.05%) 0.6328* H 35 s(100.00%) 1.0000 19. (1.98250) BD ( 1) C 6 - H 36 ( 60.81%) 0.7798* C 6 s( 25.72%)p 2.89( 74.28%) 0.5072 -0.4142 -0.4996 0.5671 ( 39.19%) 0.6260* H 36 s(100.00%) 1.0000 20. (1.98839) BD ( 1) C 7 - C 8 ( 50.57%) 0.7111* C 7 s( 25.96%)p 2.85( 74.04%) 0.5095 0.4054 0.5034 -0.5680 ( 49.43%) 0.7031* C 8 s( 24.81%)p 3.03( 75.19%) 0.4981 -0.3969 -0.5236 0.5658 21. (1.98273) BD ( 1) C 7 - H 37 ( 59.66%) 0.7724* C 7 s( 24.95%)p 3.01( 75.05%) 0.4995 0.4253 0.0035 0.7547 ( 40.34%) 0.6351* H 37 s(100.00%) 1.0000 22. (1.98770) BD ( 1) C 7 - H 38 ( 60.43%) 0.7774* C 7 s( 25.40%)p 2.94( 74.60%) -0.5040 0.8088 -0.2777 -0.1210 ( 39.57%) 0.6290* H 38 s(100.00%) -1.0000 23. (1.99053) BD ( 1) C 8 - C 9 ( 49.72%) 0.7051* C 8 s( 24.94%)p 3.01( 75.06%) 0.4994 0.0245 0.8041 0.3217 ( 50.28%) 0.7091* C 9 s( 24.79%)p 3.03( 75.21%) 0.4979 -0.0167 -0.8041 -0.3243 24. (1.98847) BD ( 1) C 8 - H 39 ( 59.74%) 0.7729* C 8 s( 25.15%)p 2.98( 74.85%) 0.5015 -0.4364 0.0007 -0.7470 ( 40.26%) 0.6345* H 39 s(100.00%) 1.0000 25. (1.98916) BD ( 1) C 8 - H 40 ( 59.20%) 0.7694* C 8 s( 25.10%)p 2.98( 74.90%) 0.5010 0.8071 -0.2816 -0.1354 ( 40.80%) 0.6387* H 40 s(100.00%) 1.0000 26. (1.99166) BD ( 1) C 9 - H 41 ( 60.07%) 0.7751* C 9 s( 24.92%)p 3.01( 75.08%) 0.4992 0.3931 0.5281 -0.5634 ( 39.93%) 0.6319* H 41 s(100.00%) 1.0000 27. (1.99469) BD ( 1) C 9 - H 42 ( 60.02%) 0.7747* C 9 s( 25.16%)p 2.97( 74.84%) 0.5016 0.4350 -0.0001 0.7478 ( 39.98%) 0.6323* H 42 s(100.00%) 1.0000 28. (1.99457) BD ( 1) C 9 - H 43 ( 60.23%) 0.7761* C 9 s( 25.14%)p 2.98( 74.86%) -0.5014 0.8100 -0.2728 -0.1348 ( 39.77%) 0.6306* H 43 s(100.00%) -1.0000 29. (1.97502) BD ( 1) N 10 - C 11 ( 60.51%) 0.7779* N 10 s( 32.83%)p 2.05( 67.17%) 0.5730 -0.4144 -0.0299 0.7065 ( 39.49%) 0.6284* C 11 s( 21.64%)p 3.62( 78.36%) 0.4651 0.4440 0.0286 -0.7653 30. (1.97502) BD ( 1) N 10 - C 15 ( 60.51%) 0.7779* N 10 s( 32.83%)p 2.05( 67.17%) 0.5730 -0.4143 0.0299 -0.7065 ( 39.49%) 0.6284* C 15 s( 21.64%)p 3.62( 78.36%) 0.4651 0.4439 -0.0285 0.7654 31. (1.97747) BD ( 1) N 10 - C 20 ( 58.41%) 0.7643* N 10 s( 34.34%)p 1.91( 65.66%) 0.5860 0.8103 0.0000 0.0000 ( 41.59%) 0.6449* C 20 s( 33.86%)p 1.95( 66.14%) 0.5819 -0.8132 0.0000 0.0000 32. (1.96303) BD ( 2) N 10 - C 20 ( 73.95%) 0.8599* N 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9991 0.0423 ( 26.05%) 0.5104* C 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9996 0.0285 33. (1.98191) BD ( 1) C 11 - C 12 ( 52.08%) 0.7217* C 11 s( 26.88%)p 2.72( 73.12%) 0.5185 -0.0259 -0.8110 0.2699 ( 47.92%) 0.6922* C 12 s( 23.69%)p 3.22( 76.31%) 0.4867 0.0232 0.8182 -0.3052 34. (1.98559) BD ( 1) C 11 - H 44 ( 59.95%) 0.7743* C 11 s( 25.76%)p 2.88( 74.24%) 0.5075 -0.7942 0.3029 -0.1410 ( 40.05%) 0.6328* H 44 s(100.00%) 1.0000 35. (1.98250) BD ( 1) C 11 - H 45 ( 60.81%) 0.7798* C 11 s( 25.72%)p 2.89( 74.28%) 0.5072 0.4141 0.4997 0.5671 ( 39.19%) 0.6260* H 45 s(100.00%) 1.0000 36. (1.98839) BD ( 1) C 12 - C 13 ( 50.57%) 0.7111* C 12 s( 25.96%)p 2.85( 74.04%) 0.5095 -0.4052 -0.5035 -0.5680 ( 49.43%) 0.7031* C 13 s( 24.81%)p 3.03( 75.19%) 0.4981 0.3968 0.5237 0.5658 37. (1.98273) BD ( 1) C 12 - H 46 ( 59.66%) 0.7724* C 12 s( 24.95%)p 3.01( 75.05%) 0.4995 -0.4254 -0.0035 0.7547 ( 40.34%) 0.6351* H 46 s(100.00%) 1.0000 38. (1.98770) BD ( 1) C 12 - H 47 ( 60.43%) 0.7774* C 12 s( 25.40%)p 2.94( 74.60%) 0.5040 0.8089 -0.2776 0.1211 ( 39.57%) 0.6290* H 47 s(100.00%) 1.0000 39. (1.99053) BD ( 1) C 13 - C 14 ( 49.72%) 0.7051* C 13 s( 24.94%)p 3.01( 75.06%) 0.4994 -0.0244 -0.8041 0.3218 ( 50.28%) 0.7091* C 14 s( 24.79%)p 3.03( 75.21%) 0.4979 0.0166 0.8041 -0.3244 40. (1.98847) BD ( 1) C 13 - H 48 ( 59.74%) 0.7729* C 13 s( 25.15%)p 2.98( 74.85%) 0.5015 0.4365 -0.0007 -0.7470 ( 40.26%) 0.6345* H 48 s(100.00%) 1.0000 41. (1.98916) BD ( 1) C 13 - H 49 ( 59.20%) 0.7694* C 13 s( 25.10%)p 2.98( 74.90%) 0.5010 -0.8071 0.2814 -0.1356 ( 40.80%) 0.6387* H 49 s(100.00%) 1.0000 42. (1.99166) BD ( 1) C 14 - H 50 ( 60.07%) 0.7751* C 14 s( 24.92%)p 3.01( 75.08%) 0.4992 -0.3929 -0.5283 -0.5634 ( 39.93%) 0.6319* H 50 s(100.00%) 1.0000 43. (1.99469) BD ( 1) C 14 - H 51 ( 60.02%) 0.7747* C 14 s( 25.16%)p 2.97( 74.84%) 0.5016 -0.4351 0.0001 0.7477 ( 39.98%) 0.6323* H 51 s(100.00%) 1.0000 44. (1.99457) BD ( 1) C 14 - H 52 ( 60.23%) 0.7761* C 14 s( 25.14%)p 2.98( 74.86%) 0.5014 0.8100 -0.2726 0.1350 ( 39.77%) 0.6306* H 52 s(100.00%) 1.0000 45. (1.98190) BD ( 1) C 15 - C 16 ( 52.08%) 0.7217* C 15 s( 26.88%)p 2.72( 73.12%) 0.5185 -0.0260 0.8110 -0.2698 ( 47.92%) 0.6922* C 16 s( 23.69%)p 3.22( 76.31%) 0.4867 0.0233 -0.8182 0.3052 46. (1.98559) BD ( 1) C 15 - H 53 ( 59.95%) 0.7743* C 15 s( 25.76%)p 2.88( 74.24%) 0.5075 -0.7942 -0.3031 0.1409 ( 40.05%) 0.6328* H 53 s(100.00%) 1.0000 47. (1.98250) BD ( 1) C 15 - H 54 ( 60.81%) 0.7798* C 15 s( 25.72%)p 2.89( 74.28%) 0.5072 0.4142 -0.4996 -0.5671 ( 39.19%) 0.6260* H 54 s(100.00%) 1.0000 48. (1.98839) BD ( 1) C 16 - C 17 ( 50.57%) 0.7111* C 16 s( 25.96%)p 2.85( 74.04%) 0.5095 -0.4053 0.5034 0.5680 ( 49.43%) 0.7031* C 17 s( 24.81%)p 3.03( 75.19%) 0.4981 0.3969 -0.5237 -0.5658 49. (1.98273) BD ( 1) C 16 - H 55 ( 59.66%) 0.7724* C 16 s( 24.95%)p 3.01( 75.05%) 0.4995 -0.4254 0.0035 -0.7547 ( 40.34%) 0.6351* H 55 s(100.00%) 1.0000 50. (1.98770) BD ( 1) C 16 - H 56 ( 60.43%) 0.7774* C 16 s( 25.40%)p 2.94( 74.60%) 0.5040 0.8088 0.2777 -0.1210 ( 39.57%) 0.6290* H 56 s(100.00%) 1.0000 51. (1.99053) BD ( 1) C 17 - C 18 ( 49.72%) 0.7051* C 17 s( 24.94%)p 3.01( 75.06%) 0.4994 -0.0246 0.8041 -0.3218 ( 50.28%) 0.7091* C 18 s( 24.79%)p 3.03( 75.21%) 0.4979 0.0167 -0.8041 0.3244 52. (1.98847) BD ( 1) C 17 - H 57 ( 59.74%) 0.7729* C 17 s( 25.15%)p 2.98( 74.85%) 0.5015 0.4365 0.0008 0.7470 ( 40.26%) 0.6345* H 57 s(100.00%) 1.0000 53. (1.98916) BD ( 1) C 17 - H 58 ( 59.20%) 0.7694* C 17 s( 25.10%)p 2.98( 74.90%) 0.5010 -0.8071 -0.2816 0.1356 ( 40.80%) 0.6387* H 58 s(100.00%) 1.0000 54. (1.99166) BD ( 1) C 18 - H 59 ( 60.07%) 0.7751* C 18 s( 24.92%)p 3.01( 75.08%) 0.4992 -0.3930 0.5282 0.5634 ( 39.93%) 0.6319* H 59 s(100.00%) 1.0000 55. (1.99469) BD ( 1) C 18 - H 60 ( 60.02%) 0.7747* C 18 s( 25.16%)p 2.97( 74.84%) 0.5016 -0.4351 -0.0001 -0.7477 ( 39.98%) 0.6323* H 60 s(100.00%) 1.0000 56. (1.99457) BD ( 1) C 18 - H 61 ( 60.23%) 0.7761* C 18 s( 25.14%)p 2.98( 74.86%) 0.5014 0.8099 0.2728 -0.1350 ( 39.77%) 0.6306* H 61 s(100.00%) 1.0000 57. (1.96098) BD ( 1) C 19 - S 21 ( 54.41%) 0.7376* C 19 s( 33.07%)p 2.02( 66.93%) 0.5750 -0.4115 -0.0201 -0.7068 ( 45.59%) 0.6752* S 21 s( 8.14%)p11.28( 91.86%) 0.2854 0.6045 0.0050 0.7437 58. (1.96098) BD ( 1) C 19 - S 22 ( 54.41%) 0.7376* C 19 s( 33.07%)p 2.02( 66.93%) 0.5750 -0.4115 0.0201 0.7068 ( 45.59%) 0.6752* S 22 s( 8.14%)p11.28( 91.86%) 0.2854 0.6045 -0.0050 -0.7437 59. (1.96123) BD ( 1) C 20 - S 23 ( 54.39%) 0.7375* C 20 s( 33.07%)p 2.02( 66.93%) -0.5750 -0.4115 -0.0202 0.7068 ( 45.61%) 0.6754* S 23 s( 8.57%)p10.67( 91.43%) -0.2927 0.5840 0.0053 -0.7571 60. (1.96123) BD ( 1) C 20 - S 24 ( 54.39%) 0.7375* C 20 s( 33.07%)p 2.02( 66.93%) -0.5750 -0.4115 0.0201 -0.7068 ( 45.61%) 0.6754* S 24 s( 8.57%)p10.67( 91.43%) -0.2927 0.5840 -0.0053 0.7571 61. (1.95315) BD ( 1) S 21 -Ni 25 ( 76.23%) 0.8731* S 21 s( 8.57%)p10.66( 91.43%) -0.2928 0.7939 -0.0106 -0.5328 ( 23.77%) 0.4876*Ni 25 s( 47.41%)p 0.05( 2.43%)d 1.06( 50.16%) -0.0004 -0.6882 0.0197 -0.0041 0.0004 0.0003 0.0000 -0.0002 -0.1258 0.0610 -0.0001 0.0000 0.0003 -0.0008 0.0001 0.0000 0.0614 -0.0312 0.0045 0.0001 -0.0003 0.0001 0.7025 0.0403 0.0080 -0.0001 0.0007 -0.0002 -0.0494 -0.0435 -0.0025 -0.0446 0.0045 -0.0044 62. (1.95315) BD ( 1) S 22 -Ni 25 ( 76.23%) 0.8731* S 22 s( 8.57%)p10.66( 91.43%) -0.2928 0.7939 0.0103 0.5328 ( 23.77%) 0.4876*Ni 25 s( 47.41%)p 0.05( 2.43%)d 1.06( 50.16%) -0.0004 -0.6882 0.0197 -0.0041 0.0004 0.0003 0.0000 -0.0002 -0.1258 0.0610 -0.0001 0.0000 -0.0003 0.0008 -0.0001 0.0000 -0.0614 0.0312 -0.0045 -0.0001 0.0003 -0.0001 -0.7025 -0.0403 -0.0080 -0.0001 0.0007 -0.0002 -0.0494 -0.0435 -0.0025 -0.0446 0.0045 -0.0044 63. (1.99985) CR ( 1)Ni 25 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 64. (1.99988) CR ( 2)Ni 25 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 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 0.0000 0.0000 0.0000 0.0000 65. (1.99992) CR ( 3)Ni 25 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 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 66. (1.99996) CR ( 4)Ni 25 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 1.0000 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 0.0000 0.0000 0.0000 67. (1.98417) LP ( 1) S 21 s( 83.28%)p 0.20( 16.72%) 0.9126 0.0657 -0.0118 -0.4034 68. (1.73777) LP ( 2) S 21 s( 0.00%)p 1.00(100.00%) 0.0063 0.0062 0.9999 -0.0141 69. (1.98417) LP ( 1) S 22 s( 83.28%)p 0.20( 16.72%) 0.9126 0.0657 0.0118 0.4035 70. (1.73777) LP ( 2) S 22 s( 0.00%)p 1.00(100.00%) 0.0063 0.0060 -0.9999 0.0140 71. (1.98417) LP ( 1) S 23 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0643 0.0118 -0.4026 72. (1.73777) LP ( 2) S 23 s( 0.00%)p 1.00(100.00%) 0.0064 -0.0056 -0.9999 -0.0139 73. (1.57997) LP ( 3) S 23 s( 8.06%)p11.41( 91.94%) 0.2839 0.8092 -0.0098 0.5144 74. (1.98417) LP ( 1) S 24 s( 83.37%)p 0.20( 16.63%) 0.9131 -0.0643 -0.0118 0.4026 75. (1.73777) LP ( 2) S 24 s( 0.00%)p 1.00(100.00%) 0.0065 -0.0056 0.9999 0.0138 76. (1.57997) LP ( 3) S 24 s( 8.06%)p11.41( 91.94%) 0.2839 0.8092 0.0098 -0.5143 77. (1.99999) LP ( 1)Ni 25 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 -0.0003 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 0.9997 -0.0263 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 78. (1.99980) LP ( 2)Ni 25 s( 1.19%)p 0.00( 0.00%)d83.33( 98.81%) 0.0000 0.0963 0.0499 0.0095 0.0030 0.0008 0.0002 0.0000 0.0002 -0.0001 0.0000 0.0000 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 0.0001 0.0000 0.0000 -0.5985 -0.0077 0.0019 -0.7936 0.0057 0.0021 79. (1.99102) LP ( 3)Ni 25 s( 0.00%)p 0.00( 0.00%)d 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 -0.0005 -0.0002 0.0001 0.9999 -0.0144 0.0016 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 -0.0004 0.0000 0.0000 80. (1.99037) LP ( 4)Ni 25 s( 0.10%)p 0.00( 0.00%)d99.99( 99.90%) 0.0002 0.0197 0.0245 0.0011 0.0032 0.0000 -0.0004 0.0000 0.0003 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7959 -0.0164 0.0050 0.6043 -0.0035 -0.0040 81. (0.05506) RY*( 1)Ni 25 s( 3.71%)p25.91( 96.22%)d 0.02( 0.07%) 0.0000 0.1915 0.0125 -0.0173 -0.0016 0.0002 0.0000 0.0000 -0.9582 0.2074 0.0310 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 -0.0005 0.0049 -0.0018 0.0142 0.0122 0.0004 0.0129 0.0114 0.0011 82. (0.03184) RY*( 2)Ni 25 s( 0.00%)p 1.00( 99.06%)d 0.01( 0.94%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0061 0.0017 0.0004 0.0000 0.9402 -0.3218 0.0542 0.0003 -0.0050 0.0014 -0.0969 0.0004 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 83. (0.02480) RY*( 3)Ni 25 s( 0.23%)p99.99( 99.76%)d 0.04( 0.01%) 0.0000 0.0458 0.0109 -0.0107 -0.0010 0.0001 0.0000 0.0000 0.2205 0.9741 -0.0020 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 0.0005 0.0001 0.0004 0.0037 0.0034 0.0000 0.0033 0.0073 0.0003 84. (0.01484) RY*( 4)Ni 25 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9889 0.1396 0.0502 0.0000 -0.0068 -0.0004 -0.0002 0.0000 0.0000 0.0000 0.0003 0.0010 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 85. (0.00899) RY*( 5)Ni 25 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0026 0.0000 0.0001 0.0000 0.3266 0.9445 -0.0316 0.0004 0.0009 -0.0007 0.0142 -0.0105 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 86. (0.00797) RY*( 6)Ni 25 s( 88.78%)p 0.00( 0.07%)d 0.13( 11.15%) 0.0000 0.0014 0.9238 -0.1730 -0.0672 -0.0093 -0.0001 0.0000 0.0178 -0.0190 -0.0051 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 -0.0001 0.0000 0.0398 0.2787 -0.0187 0.0246 0.1728 0.0372 87. (0.00715) RY*( 7)Ni 25 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0006 -0.0004 -0.0049 0.0000 -0.0019 0.0126 -0.0005 0.0000 0.0000 0.0000 -0.0558 0.9970 -0.0509 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 88. (0.00356) RY*( 8)Ni 25 s( 58.62%)p 0.00( 0.05%)d 0.70( 41.33%) 0.0000 -0.0327 0.0635 0.7590 -0.0707 -0.0068 -0.0021 0.0000 -0.0146 0.0137 0.0101 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 -0.0002 0.0000 -0.0038 0.4886 -0.0368 0.0041 -0.4105 0.0683 89. (0.00255) RY*( 9)Ni 25 s( 0.00%)p 0.00( 0.00%)d 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 0.0046 -0.0027 -0.0044 0.0144 0.9998 -0.0095 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 90. (0.00226) RY*(10)Ni 25 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0001 -0.0001 0.0003 0.0000 0.0000 0.0000 0.0000 0.0047 -0.0012 -0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0263 0.9993 0.0277 0.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 91. (0.00123) RY*(11)Ni 25 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1434 0.9863 0.0812 0.0000 -0.0005 0.0006 0.0001 0.0000 0.0000 0.0000 0.0012 0.0009 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 92. (0.00053) RY*(12)Ni 25 s( 0.11%)p99.99( 99.64%)d 2.31( 0.25%) 0.0000 -0.0027 0.0252 0.0101 0.0181 -0.0052 0.0005 0.0000 0.0302 -0.0045 0.9977 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 0.0027 0.0014 0.0021 -0.0472 0.0077 0.0002 -0.0147 -0.0048 93. (0.00042) RY*(13)Ni 25 s( 33.00%)p 0.01( 0.35%)d 2.02( 66.65%) 0.0000 0.0512 0.3649 0.3192 0.2909 -0.0874 0.0094 0.0000 -0.0050 0.0030 -0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0391 -0.7402 0.1187 0.0095 -0.3118 -0.0751 94. (0.00009) RY*(14)Ni 25 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 95. (0.00005) RY*(15)Ni 25 s( 32.14%)p 0.00( 0.00%)d 2.11( 67.86%) 96. (0.00002) RY*(16)Ni 25 s( 16.15%)p 0.00( 0.00%)d 5.19( 83.85%) 97. (0.00000) RY*(17)Ni 25 s( 99.81%)p 0.00( 0.00%)d 0.00( 0.19%) 98. (0.00000) RY*(18)Ni 25 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 99. (0.00000) RY*(19)Ni 25 s( 72.43%)p 0.00( 0.00%)d 0.38( 27.57%) 100. (0.00000) RY*(20)Ni 25 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 101. (0.00000) RY*(21)Ni 25 s( 98.75%)p 0.00( 0.00%)d 0.01( 1.25%) 102. (0.00000) RY*(22)Ni 25 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 103. (0.00000) RY*(23)Ni 25 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 104. (0.00000) RY*(24)Ni 25 s( 0.15%)p 0.00( 0.00%)d99.99( 99.85%) 105. (0.03945) BD*( 1) N 1 - C 2 ( 39.49%) 0.6284* N 1 s( 32.83%)p 2.05( 67.17%) -0.5730 -0.4144 0.0298 0.7065 ( 60.51%) -0.7779* C 2 s( 21.64%)p 3.62( 78.36%) -0.4651 0.4440 -0.0285 -0.7653 106. (0.03945) BD*( 1) N 1 - C 6 ( 39.49%) 0.6284* N 1 s( 32.83%)p 2.05( 67.17%) -0.5730 -0.4143 -0.0299 -0.7065 ( 60.51%) -0.7779* C 6 s( 21.64%)p 3.62( 78.36%) -0.4651 0.4439 0.0286 0.7654 107. (0.06443) BD*( 1) N 1 - C 19 ( 41.59%) 0.6449* N 1 s( 34.34%)p 1.91( 65.66%) -0.5860 0.8103 0.0001 0.0000 ( 58.41%) -0.7643* C 19 s( 33.86%)p 1.95( 66.14%) -0.5819 -0.8132 0.0000 0.0000 108. (0.53349) BD*( 2) N 1 - C 19 ( 26.05%) 0.5104* N 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.9991 0.0422 ( 73.95%) -0.8599* C 19 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.9996 0.0284 109. (0.02854) BD*( 1) C 2 - C 3 ( 47.92%) 0.6922* C 2 s( 26.88%)p 2.72( 73.12%) -0.5185 -0.0260 0.8110 0.2699 ( 52.08%) -0.7217* C 3 s( 23.69%)p 3.22( 76.31%) -0.4867 0.0233 -0.8182 -0.3053 110. (0.01187) BD*( 1) C 2 - H 26 ( 40.05%) 0.6328* C 2 s( 25.76%)p 2.88( 74.24%) -0.5075 -0.7942 -0.3030 -0.1410 ( 59.95%) -0.7743* H 26 s(100.00%) -1.0000 111. (0.01370) BD*( 1) C 2 - H 27 ( 39.19%) 0.6260* C 2 s( 25.72%)p 2.89( 74.28%) -0.5072 0.4141 -0.4997 0.5671 ( 60.81%) -0.7798* H 27 s(100.00%) -1.0000 112. (0.01616) BD*( 1) C 3 - C 4 ( 49.43%) 0.7031* C 3 s( 25.96%)p 2.85( 74.04%) -0.5095 -0.4054 0.5035 -0.5680 ( 50.57%) -0.7111* C 4 s( 24.81%)p 3.03( 75.19%) -0.4981 0.3969 -0.5237 0.5657 113. (0.00910) BD*( 1) C 3 - H 28 ( 40.34%) 0.6351* C 3 s( 24.95%)p 3.01( 75.05%) -0.4995 -0.4253 0.0035 0.7547 ( 59.66%) -0.7724* H 28 s(100.00%) -1.0000 114. (0.01082) BD*( 1) C 3 - H 29 ( 39.57%) 0.6290* C 3 s( 25.40%)p 2.94( 74.60%) 0.5040 -0.8088 -0.2777 -0.1210 ( 60.43%) -0.7774* H 29 s(100.00%) 1.0000 115. (0.00824) BD*( 1) C 4 - C 5 ( 50.28%) 0.7091* C 4 s( 24.94%)p 3.01( 75.06%) 0.4994 0.0247 -0.8040 -0.3219 ( 49.72%) -0.7051* C 5 s( 24.79%)p 3.03( 75.21%) 0.4979 -0.0168 0.8041 0.3245 116. (0.01029) BD*( 1) C 4 - H 30 ( 40.26%) 0.6345* C 4 s( 25.15%)p 2.98( 74.85%) -0.5015 0.4365 0.0010 -0.7469 ( 59.74%) -0.7729* H 30 s(100.00%) -1.0000 117. (0.01045) BD*( 1) C 4 - H 31 ( 40.80%) 0.6387* C 4 s( 25.10%)p 2.98( 74.90%) -0.5010 -0.8070 -0.2816 -0.1356 ( 59.20%) -0.7694* H 31 s(100.00%) -1.0000 118. (0.00499) BD*( 1) C 5 - H 32 ( 39.93%) 0.6319* C 5 s( 24.92%)p 3.01( 75.08%) -0.4992 -0.3928 0.5283 -0.5634 ( 60.07%) -0.7751* H 32 s(100.00%) -1.0000 119. (0.00567) BD*( 1) C 5 - H 33 ( 39.98%) 0.6323* C 5 s( 25.16%)p 2.97( 74.84%) -0.5016 -0.4353 -0.0003 0.7476 ( 60.02%) -0.7747* H 33 s(100.00%) -1.0000 120. (0.00545) BD*( 1) C 5 - H 34 ( 39.77%) 0.6306* C 5 s( 25.14%)p 2.98( 74.86%) 0.5014 -0.8099 -0.2728 -0.1353 ( 60.23%) -0.7761* H 34 s(100.00%) 1.0000 121. (0.02855) BD*( 1) C 6 - C 7 ( 47.92%) 0.6922* C 6 s( 26.88%)p 2.72( 73.12%) -0.5185 -0.0260 -0.8110 -0.2697 ( 52.08%) -0.7217* C 7 s( 23.69%)p 3.22( 76.31%) -0.4867 0.0233 0.8182 0.3052 122. (0.01187) BD*( 1) C 6 - H 35 ( 40.05%) 0.6328* C 6 s( 25.76%)p 2.88( 74.24%) -0.5075 -0.7942 0.3031 0.1409 ( 59.95%) -0.7743* H 35 s(100.00%) -1.0000 123. (0.01370) BD*( 1) C 6 - H 36 ( 39.19%) 0.6260* C 6 s( 25.72%)p 2.89( 74.28%) -0.5072 0.4142 0.4996 -0.5671 ( 60.81%) -0.7798* H 36 s(100.00%) -1.0000 124. (0.01616) BD*( 1) C 7 - C 8 ( 49.43%) 0.7031* C 7 s( 25.96%)p 2.85( 74.04%) -0.5095 -0.4054 -0.5034 0.5680 ( 50.57%) -0.7111* C 8 s( 24.81%)p 3.03( 75.19%) -0.4981 0.3969 0.5236 -0.5658 125. (0.00910) BD*( 1) C 7 - H 37 ( 40.34%) 0.6351* C 7 s( 24.95%)p 3.01( 75.05%) -0.4995 -0.4253 -0.0035 -0.7547 ( 59.66%) -0.7724* H 37 s(100.00%) -1.0000 126. (0.01082) BD*( 1) C 7 - H 38 ( 39.57%) 0.6290* C 7 s( 25.40%)p 2.94( 74.60%) 0.5040 -0.8088 0.2777 0.1210 ( 60.43%) -0.7774* H 38 s(100.00%) 1.0000 127. (0.00824) BD*( 1) C 8 - C 9 ( 50.28%) 0.7091* C 8 s( 24.94%)p 3.01( 75.06%) 0.4994 0.0245 0.8041 0.3217 ( 49.72%) -0.7051* C 9 s( 24.79%)p 3.03( 75.21%) 0.4979 -0.0167 -0.8041 -0.3243 128. (0.01029) BD*( 1) C 8 - H 39 ( 40.26%) 0.6345* C 8 s( 25.15%)p 2.98( 74.85%) -0.5015 0.4364 -0.0007 0.7470 ( 59.74%) -0.7729* H 39 s(100.00%) -1.0000 129. (0.01045) BD*( 1) C 8 - H 40 ( 40.80%) 0.6387* C 8 s( 25.10%)p 2.98( 74.90%) -0.5010 -0.8071 0.2816 0.1354 ( 59.20%) -0.7694* H 40 s(100.00%) -1.0000 130. (0.00499) BD*( 1) C 9 - H 41 ( 39.93%) 0.6319* C 9 s( 24.92%)p 3.01( 75.08%) -0.4992 -0.3931 -0.5281 0.5634 ( 60.07%) -0.7751* H 41 s(100.00%) -1.0000 131. (0.00567) BD*( 1) C 9 - H 42 ( 39.98%) 0.6323* C 9 s( 25.16%)p 2.97( 74.84%) -0.5016 -0.4350 0.0001 -0.7478 ( 60.02%) -0.7747* H 42 s(100.00%) -1.0000 132. (0.00545) BD*( 1) C 9 - H 43 ( 39.77%) 0.6306* C 9 s( 25.14%)p 2.98( 74.86%) 0.5014 -0.8100 0.2728 0.1348 ( 60.23%) -0.7761* H 43 s(100.00%) 1.0000 133. (0.03945) BD*( 1) N 10 - C 11 ( 39.49%) 0.6284* N 10 s( 32.83%)p 2.05( 67.17%) -0.5730 0.4144 0.0299 -0.7065 ( 60.51%) -0.7779* C 11 s( 21.64%)p 3.62( 78.36%) -0.4651 -0.4440 -0.0286 0.7653 134. (0.03945) BD*( 1) N 10 - C 15 ( 39.49%) 0.6284* N 10 s( 32.83%)p 2.05( 67.17%) -0.5730 0.4143 -0.0299 0.7065 ( 60.51%) -0.7779* C 15 s( 21.64%)p 3.62( 78.36%) -0.4651 -0.4439 0.0285 -0.7654 135. (0.06442) BD*( 1) N 10 - C 20 ( 41.59%) 0.6449* N 10 s( 34.34%)p 1.91( 65.66%) -0.5860 -0.8103 0.0000 0.0000 ( 58.41%) -0.7643* C 20 s( 33.86%)p 1.95( 66.14%) -0.5819 0.8132 0.0000 0.0000 136. (0.53349) BD*( 2) N 10 - C 20 ( 26.05%) 0.5104* N 10 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.9991 -0.0423 ( 73.95%) -0.8599* C 20 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.9996 -0.0285 137. (0.02854) BD*( 1) C 11 - C 12 ( 47.92%) 0.6922* C 11 s( 26.88%)p 2.72( 73.12%) -0.5185 0.0259 0.8110 -0.2699 ( 52.08%) -0.7217* C 12 s( 23.69%)p 3.22( 76.31%) -0.4867 -0.0232 -0.8182 0.3052 138. (0.01187) BD*( 1) C 11 - H 44 ( 40.05%) 0.6328* C 11 s( 25.76%)p 2.88( 74.24%) -0.5075 0.7942 -0.3029 0.1410 ( 59.95%) -0.7743* H 44 s(100.00%) -1.0000 139. (0.01370) BD*( 1) C 11 - H 45 ( 39.19%) 0.6260* C 11 s( 25.72%)p 2.89( 74.28%) -0.5072 -0.4141 -0.4997 -0.5671 ( 60.81%) -0.7798* H 45 s(100.00%) -1.0000 140. (0.01616) BD*( 1) C 12 - C 13 ( 49.43%) 0.7031* C 12 s( 25.96%)p 2.85( 74.04%) -0.5095 0.4052 0.5035 0.5680 ( 50.57%) -0.7111* C 13 s( 24.81%)p 3.03( 75.19%) -0.4981 -0.3968 -0.5237 -0.5658 141. (0.00910) BD*( 1) C 12 - H 46 ( 40.34%) 0.6351* C 12 s( 24.95%)p 3.01( 75.05%) -0.4995 0.4254 0.0035 -0.7547 ( 59.66%) -0.7724* H 46 s(100.00%) -1.0000 142. (0.01082) BD*( 1) C 12 - H 47 ( 39.57%) 0.6290* C 12 s( 25.40%)p 2.94( 74.60%) -0.5040 -0.8089 0.2776 -0.1211 ( 60.43%) -0.7774* H 47 s(100.00%) -1.0000 143. (0.00824) BD*( 1) C 13 - C 14 ( 50.28%) 0.7091* C 13 s( 24.94%)p 3.01( 75.06%) 0.4994 -0.0244 -0.8041 0.3218 ( 49.72%) -0.7051* C 14 s( 24.79%)p 3.03( 75.21%) 0.4979 0.0166 0.8041 -0.3244 144. (0.01029) BD*( 1) C 13 - H 48 ( 40.26%) 0.6345* C 13 s( 25.15%)p 2.98( 74.85%) -0.5015 -0.4365 0.0007 0.7470 ( 59.74%) -0.7729* H 48 s(100.00%) -1.0000 145. (0.01045) BD*( 1) C 13 - H 49 ( 40.80%) 0.6387* C 13 s( 25.10%)p 2.98( 74.90%) -0.5010 0.8071 -0.2814 0.1356 ( 59.20%) -0.7694* H 49 s(100.00%) -1.0000 146. (0.00499) BD*( 1) C 14 - H 50 ( 39.93%) 0.6319* C 14 s( 24.92%)p 3.01( 75.08%) -0.4992 0.3929 0.5283 0.5634 ( 60.07%) -0.7751* H 50 s(100.00%) -1.0000 147. (0.00567) BD*( 1) C 14 - H 51 ( 39.98%) 0.6323* C 14 s( 25.16%)p 2.97( 74.84%) -0.5016 0.4351 -0.0001 -0.7477 ( 60.02%) -0.7747* H 51 s(100.00%) -1.0000 148. (0.00545) BD*( 1) C 14 - H 52 ( 39.77%) 0.6306* C 14 s( 25.14%)p 2.98( 74.86%) -0.5014 -0.8100 0.2726 -0.1350 ( 60.23%) -0.7761* H 52 s(100.00%) -1.0000 149. (0.02855) BD*( 1) C 15 - C 16 ( 47.92%) 0.6922* C 15 s( 26.88%)p 2.72( 73.12%) -0.5185 0.0260 -0.8110 0.2698 ( 52.08%) -0.7217* C 16 s( 23.69%)p 3.22( 76.31%) -0.4867 -0.0233 0.8182 -0.3052 150. (0.01187) BD*( 1) C 15 - H 53 ( 40.05%) 0.6328* C 15 s( 25.76%)p 2.88( 74.24%) -0.5075 0.7942 0.3031 -0.1409 ( 59.95%) -0.7743* H 53 s(100.00%) -1.0000 151. (0.01370) BD*( 1) C 15 - H 54 ( 39.19%) 0.6260* C 15 s( 25.72%)p 2.89( 74.28%) -0.5072 -0.4142 0.4996 0.5671 ( 60.81%) -0.7798* H 54 s(100.00%) -1.0000 152. (0.01616) BD*( 1) C 16 - C 17 ( 49.43%) 0.7031* C 16 s( 25.96%)p 2.85( 74.04%) -0.5095 0.4053 -0.5034 -0.5680 ( 50.57%) -0.7111* C 17 s( 24.81%)p 3.03( 75.19%) -0.4981 -0.3969 0.5237 0.5658 153. (0.00910) BD*( 1) C 16 - H 55 ( 40.34%) 0.6351* C 16 s( 24.95%)p 3.01( 75.05%) -0.4995 0.4254 -0.0035 0.7547 ( 59.66%) -0.7724* H 55 s(100.00%) -1.0000 154. (0.01082) BD*( 1) C 16 - H 56 ( 39.57%) 0.6290* C 16 s( 25.40%)p 2.94( 74.60%) -0.5040 -0.8088 -0.2777 0.1210 ( 60.43%) -0.7774* H 56 s(100.00%) -1.0000 155. (0.00824) BD*( 1) C 17 - C 18 ( 50.28%) 0.7091* C 17 s( 24.94%)p 3.01( 75.06%) 0.4994 -0.0246 0.8041 -0.3218 ( 49.72%) -0.7051* C 18 s( 24.79%)p 3.03( 75.21%) 0.4979 0.0167 -0.8041 0.3244 156. (0.01029) BD*( 1) C 17 - H 57 ( 40.26%) 0.6345* C 17 s( 25.15%)p 2.98( 74.85%) -0.5015 -0.4365 -0.0008 -0.7470 ( 59.74%) -0.7729* H 57 s(100.00%) -1.0000 157. (0.01045) BD*( 1) C 17 - H 58 ( 40.80%) 0.6387* C 17 s( 25.10%)p 2.98( 74.90%) -0.5010 0.8071 0.2816 -0.1356 ( 59.20%) -0.7694* H 58 s(100.00%) -1.0000 158. (0.00499) BD*( 1) C 18 - H 59 ( 39.93%) 0.6319* C 18 s( 24.92%)p 3.01( 75.08%) -0.4992 0.3930 -0.5282 -0.5634 ( 60.07%) -0.7751* H 59 s(100.00%) -1.0000 159. (0.00567) BD*( 1) C 18 - H 60 ( 39.98%) 0.6323* C 18 s( 25.16%)p 2.97( 74.84%) -0.5016 0.4351 0.0001 0.7477 ( 60.02%) -0.7747* H 60 s(100.00%) -1.0000 160. (0.00545) BD*( 1) C 18 - H 61 ( 39.77%) 0.6306* C 18 s( 25.14%)p 2.98( 74.86%) -0.5014 -0.8099 -0.2728 0.1350 ( 60.23%) -0.7761* H 61 s(100.00%) -1.0000 161. (0.04393) BD*( 1) C 19 - S 21 ( 45.59%) 0.6752* C 19 s( 33.07%)p 2.02( 66.93%) -0.5750 0.4115 0.0201 0.7068 ( 54.41%) -0.7376* S 21 s( 8.14%)p11.28( 91.86%) -0.2854 -0.6045 -0.0050 -0.7437 162. (0.04393) BD*( 1) C 19 - S 22 ( 45.59%) 0.6752* C 19 s( 33.07%)p 2.02( 66.93%) -0.5750 0.4115 -0.0201 -0.7068 ( 54.41%) -0.7376* S 22 s( 8.14%)p11.28( 91.86%) -0.2854 -0.6045 0.0050 0.7437 163. (0.04463) BD*( 1) C 20 - S 23 ( 45.61%) 0.6754* C 20 s( 33.07%)p 2.02( 66.93%) 0.5750 0.4115 0.0202 -0.7068 ( 54.39%) -0.7375* S 23 s( 8.57%)p10.67( 91.43%) 0.2927 -0.5840 -0.0053 0.7571 164. (0.04463) BD*( 1) C 20 - S 24 ( 45.61%) 0.6754* C 20 s( 33.07%)p 2.02( 66.93%) 0.5750 0.4115 -0.0201 0.7068 ( 54.39%) -0.7375* S 24 s( 8.57%)p10.67( 91.43%) 0.2927 -0.5840 0.0053 -0.7571 165. (0.38746) BD*( 1) S 21 -Ni 25 ( 23.77%) 0.4876* S 21 s( 8.57%)p10.66( 91.43%) 0.2928 -0.7939 0.0106 0.5328 ( 76.23%) -0.8731*Ni 25 s( 47.41%)p 0.05( 2.43%)d 1.06( 50.16%) 0.0004 0.6882 -0.0197 0.0041 -0.0004 -0.0003 0.0000 0.0002 0.1258 -0.0610 0.0001 0.0000 -0.0003 0.0008 -0.0001 0.0000 -0.0614 0.0312 -0.0045 -0.0001 0.0003 -0.0001 -0.7025 -0.0403 -0.0080 0.0001 -0.0007 0.0002 0.0494 0.0435 0.0025 0.0446 -0.0045 0.0044 166. (0.38746) BD*( 1) S 22 -Ni 25 ( 23.77%) 0.4876* S 22 s( 8.57%)p10.66( 91.43%) 0.2928 -0.7939 -0.0103 -0.5328 ( 76.23%) -0.8731*Ni 25 s( 47.41%)p 0.05( 2.43%)d 1.06( 50.16%) 0.0004 0.6882 -0.0197 0.0041 -0.0004 -0.0003 0.0000 0.0002 0.1258 -0.0610 0.0001 0.0000 0.0003 -0.0008 0.0001 0.0000 0.0614 -0.0312 0.0045 0.0001 -0.0003 0.0001 0.7025 0.0403 0.0080 0.0001 -0.0007 0.0002 0.0494 0.0435 0.0025 0.0446 -0.0045 0.0044 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 4. BD ( 2) N 1 - C 19 90.0 180.0 92.4 90.0 90.0 91.6 90.0 90.0 5. BD ( 1) C 2 - C 3 109.6 272.2 108.4 271.8 1.2 69.5 91.6 1.0 8. BD ( 1) C 3 - C 4 49.5 307.6 48.7 308.8 1.2 -- -- -- 17. BD ( 1) C 6 - C 7 70.4 87.8 71.6 88.2 1.2 110.4 268.4 1.0 20. BD ( 1) C 7 - C 8 130.5 52.4 131.3 51.2 1.2 -- -- -- 32. BD ( 2) N 10 - C 20 90.0 0.0 87.6 90.0 90.0 88.4 90.0 90.0 33. BD ( 1) C 11 - C 12 70.4 267.8 71.6 268.2 1.2 110.5 88.4 1.0 36. BD ( 1) C 12 - C 13 130.5 232.4 131.3 231.2 1.2 -- -- -- 45. BD ( 1) C 15 - C 16 109.6 92.2 108.4 91.8 1.2 69.6 271.6 1.0 48. BD ( 1) C 16 - C 17 49.5 127.6 48.7 128.8 1.2 -- -- -- 57. BD ( 1) C 19 - S 21 145.8 181.1 149.8 182.8 4.1 39.1 0.5 4.9 58. BD ( 1) C 19 - S 22 34.2 178.9 30.2 177.2 4.1 140.9 359.5 4.9 59. BD ( 1) C 20 - S 23 145.8 1.1 149.8 2.8 4.1 37.6 180.5 3.5 60. BD ( 1) C 20 - S 24 34.2 358.9 30.2 357.2 4.1 142.4 179.5 3.5 61. BD ( 1) S 21 -Ni 25 47.4 179.3 56.1 179.2 8.7 -- -- -- 62. BD ( 1) S 22 -Ni 25 132.6 180.7 123.9 180.7 8.7 -- -- -- 68. LP ( 2) S 21 -- -- 90.8 89.6 -- -- -- -- 70. LP ( 2) S 22 -- -- 89.2 270.3 -- -- -- -- 72. LP ( 2) S 23 -- -- 90.8 269.7 -- -- -- -- 73. LP ( 3) S 23 -- -- 57.6 359.3 -- -- -- -- 75. LP ( 2) S 24 -- -- 89.2 90.3 -- -- -- -- 76. LP ( 3) S 24 -- -- 122.4 0.7 -- -- -- -- 108. BD*( 2) N 1 - C 19 90.0 180.0 92.4 90.0 90.0 91.6 90.0 90.0 136. BD*( 2) N 10 - C 20 90.0 0.0 87.6 90.0 90.0 88.4 90.0 90.0 165. BD*( 1) S 21 -Ni 25 47.4 179.3 56.1 179.2 8.7 -- -- -- 166. BD*( 1) S 22 -Ni 25 132.6 180.7 123.9 180.7 8.7 -- -- -- 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) N 1 - C 2 /106. BD*( 1) N 1 - C 6 2.19 0.82 0.038 1. BD ( 1) N 1 - C 2 /107. BD*( 1) N 1 - C 19 1.72 0.94 0.036 1. BD ( 1) N 1 - C 2 /109. BD*( 1) C 2 - C 3 0.73 0.86 0.022 1. BD ( 1) N 1 - C 2 /110. BD*( 1) C 2 - H 26 0.63 1.01 0.022 1. BD ( 1) N 1 - C 2 /111. BD*( 1) C 2 - H 27 0.57 1.01 0.022 1. BD ( 1) N 1 - C 2 /113. BD*( 1) C 3 - H 28 0.94 1.04 0.028 1. BD ( 1) N 1 - C 2 /123. BD*( 1) C 6 - H 36 0.83 1.01 0.026 1. BD ( 1) N 1 - C 2 /162. BD*( 1) C 19 - S 22 2.97 0.73 0.042 2. BD ( 1) N 1 - C 6 /105. BD*( 1) N 1 - C 2 2.19 0.82 0.038 2. BD ( 1) N 1 - C 6 /107. BD*( 1) N 1 - C 19 1.72 0.94 0.036 2. BD ( 1) N 1 - C 6 /111. BD*( 1) C 2 - H 27 0.83 1.01 0.026 2. BD ( 1) N 1 - C 6 /121. BD*( 1) C 6 - C 7 0.73 0.86 0.022 2. BD ( 1) N 1 - C 6 /122. BD*( 1) C 6 - H 35 0.63 1.01 0.022 2. BD ( 1) N 1 - C 6 /123. BD*( 1) C 6 - H 36 0.57 1.01 0.022 2. BD ( 1) N 1 - C 6 /125. BD*( 1) C 7 - H 37 0.94 1.04 0.028 2. BD ( 1) N 1 - C 6 /161. BD*( 1) C 19 - S 21 2.97 0.73 0.042 3. BD ( 1) N 1 - C 19 / 81. RY*( 1)Ni 25 0.56 1.15 0.023 3. BD ( 1) N 1 - C 19 /105. BD*( 1) N 1 - C 2 2.08 0.90 0.039 3. BD ( 1) N 1 - C 19 /106. BD*( 1) N 1 - C 6 2.08 0.90 0.039 3. BD ( 1) N 1 - C 19 /110. BD*( 1) C 2 - H 26 0.91 1.09 0.028 3. BD ( 1) N 1 - C 19 /122. BD*( 1) C 6 - H 35 0.91 1.09 0.028 3. BD ( 1) N 1 - C 19 /161. BD*( 1) C 19 - S 21 2.45 0.81 0.040 3. BD ( 1) N 1 - C 19 /162. BD*( 1) C 19 - S 22 2.45 0.81 0.040 4. BD ( 2) N 1 - C 19 /108. BD*( 2) N 1 - C 19 1.64 0.23 0.020 4. BD ( 2) N 1 - C 19 /109. BD*( 1) C 2 - C 3 4.08 0.58 0.043 4. BD ( 2) N 1 - C 19 /110. BD*( 1) C 2 - H 26 0.51 0.72 0.017 4. BD ( 2) N 1 - C 19 /111. BD*( 1) C 2 - H 27 1.12 0.72 0.026 4. BD ( 2) N 1 - C 19 /113. BD*( 1) C 3 - H 28 0.52 0.75 0.018 4. BD ( 2) N 1 - C 19 /121. BD*( 1) C 6 - C 7 4.08 0.58 0.043 4. BD ( 2) N 1 - C 19 /122. BD*( 1) C 6 - H 35 0.51 0.72 0.017 4. BD ( 2) N 1 - C 19 /123. BD*( 1) C 6 - H 36 1.12 0.72 0.026 4. BD ( 2) N 1 - C 19 /125. BD*( 1) C 7 - H 37 0.52 0.75 0.018 5. BD ( 1) C 2 - C 3 /105. BD*( 1) N 1 - C 2 0.86 0.70 0.022 5. BD ( 1) C 2 - C 3 /108. BD*( 2) N 1 - C 19 1.37 0.40 0.024 5. BD ( 1) C 2 - C 3 /112. BD*( 1) C 3 - C 4 0.53 0.77 0.018 5. BD ( 1) C 2 - C 3 /115. BD*( 1) C 4 - C 5 1.72 0.76 0.032 6. BD ( 1) C 2 - H 26 /105. BD*( 1) N 1 - C 2 1.15 0.71 0.026 6. BD ( 1) C 2 - H 26 /107. BD*( 1) N 1 - C 19 2.03 0.83 0.037 6. BD ( 1) C 2 - H 26 /114. BD*( 1) C 3 - H 29 1.62 0.93 0.035 7. BD ( 1) C 2 - H 27 /105. BD*( 1) N 1 - C 2 1.10 0.70 0.025 7. BD ( 1) C 2 - H 27 /106. BD*( 1) N 1 - C 6 1.57 0.70 0.030 7. BD ( 1) C 2 - H 27 /108. BD*( 2) N 1 - C 19 0.54 0.40 0.015 7. BD ( 1) C 2 - H 27 /112. BD*( 1) C 3 - C 4 2.28 0.77 0.037 8. BD ( 1) C 3 - C 4 /109. BD*( 1) C 2 - C 3 0.69 0.72 0.020 8. BD ( 1) C 3 - C 4 /111. BD*( 1) C 2 - H 27 1.39 0.87 0.031 8. BD ( 1) C 3 - C 4 /118. BD*( 1) C 5 - H 32 1.49 0.91 0.033 9. BD ( 1) C 3 - H 28 /105. BD*( 1) N 1 - C 2 3.14 0.68 0.041 9. BD ( 1) C 3 - H 28 /116. BD*( 1) C 4 - H 30 1.82 0.90 0.036 10. BD ( 1) C 3 - H 29 /110. BD*( 1) C 2 - H 26 1.90 0.86 0.036 10. BD ( 1) C 3 - H 29 /117. BD*( 1) C 4 - H 31 1.91 0.89 0.037 11. BD ( 1) C 4 - C 5 /109. BD*( 1) C 2 - C 3 2.21 0.71 0.036 12. BD ( 1) C 4 - H 30 /113. BD*( 1) C 3 - H 28 1.90 0.88 0.037 12. BD ( 1) C 4 - H 30 /119. BD*( 1) C 5 - H 33 1.91 0.89 0.037 13. BD ( 1) C 4 - H 31 /114. BD*( 1) C 3 - H 29 1.83 0.90 0.036 13. BD ( 1) C 4 - H 31 /120. BD*( 1) C 5 - H 34 1.84 0.89 0.036 14. BD ( 1) C 5 - H 32 /112. BD*( 1) C 3 - C 4 2.25 0.73 0.036 15. BD ( 1) C 5 - H 33 /116. BD*( 1) C 4 - H 30 1.72 0.89 0.035 16. BD ( 1) C 5 - H 34 /117. BD*( 1) C 4 - H 31 1.78 0.89 0.036 17. BD ( 1) C 6 - C 7 /106. BD*( 1) N 1 - C 6 0.86 0.70 0.022 17. BD ( 1) C 6 - C 7 /108. BD*( 2) N 1 - C 19 1.37 0.40 0.024 17. BD ( 1) C 6 - C 7 /124. BD*( 1) C 7 - C 8 0.53 0.77 0.018 17. BD ( 1) C 6 - C 7 /127. BD*( 1) C 8 - C 9 1.72 0.76 0.032 18. BD ( 1) C 6 - H 35 /106. BD*( 1) N 1 - C 6 1.15 0.71 0.026 18. BD ( 1) C 6 - H 35 /107. BD*( 1) N 1 - C 19 2.03 0.83 0.037 18. BD ( 1) C 6 - H 35 /126. BD*( 1) C 7 - H 38 1.62 0.93 0.035 19. BD ( 1) C 6 - H 36 /105. BD*( 1) N 1 - C 2 1.58 0.70 0.030 19. BD ( 1) C 6 - H 36 /106. BD*( 1) N 1 - C 6 1.10 0.70 0.025 19. BD ( 1) C 6 - H 36 /108. BD*( 2) N 1 - C 19 0.53 0.40 0.015 19. BD ( 1) C 6 - H 36 /124. BD*( 1) C 7 - C 8 2.28 0.77 0.037 20. BD ( 1) C 7 - C 8 /121. BD*( 1) C 6 - C 7 0.69 0.72 0.020 20. BD ( 1) C 7 - C 8 /123. BD*( 1) C 6 - H 36 1.39 0.87 0.031 20. BD ( 1) C 7 - C 8 /130. BD*( 1) C 9 - H 41 1.49 0.91 0.033 21. BD ( 1) C 7 - H 37 /106. BD*( 1) N 1 - C 6 3.14 0.68 0.041 21. BD ( 1) C 7 - H 37 /128. BD*( 1) C 8 - H 39 1.82 0.90 0.036 22. BD ( 1) C 7 - H 38 /122. BD*( 1) C 6 - H 35 1.90 0.86 0.036 22. BD ( 1) C 7 - H 38 /129. BD*( 1) C 8 - H 40 1.91 0.89 0.037 23. BD ( 1) C 8 - C 9 /121. BD*( 1) C 6 - C 7 2.21 0.71 0.036 24. BD ( 1) C 8 - H 39 /125. BD*( 1) C 7 - H 37 1.90 0.88 0.037 24. BD ( 1) C 8 - H 39 /131. BD*( 1) C 9 - H 42 1.91 0.89 0.037 25. BD ( 1) C 8 - H 40 /126. BD*( 1) C 7 - H 38 1.83 0.90 0.036 25. BD ( 1) C 8 - H 40 /132. BD*( 1) C 9 - H 43 1.84 0.89 0.036 26. BD ( 1) C 9 - H 41 /124. BD*( 1) C 7 - C 8 2.25 0.73 0.036 27. BD ( 1) C 9 - H 42 /128. BD*( 1) C 8 - H 39 1.72 0.89 0.035 28. BD ( 1) C 9 - H 43 /129. BD*( 1) C 8 - H 40 1.78 0.89 0.036 57. BD ( 1) C 19 - S 21 / 81. RY*( 1)Ni 25 1.24 0.96 0.031 57. BD ( 1) C 19 - S 21 / 82. RY*( 2)Ni 25 0.50 0.95 0.019 57. BD ( 1) C 19 - S 21 / 83. RY*( 3)Ni 25 4.48 1.00 0.060 57. BD ( 1) C 19 - S 21 / 85. RY*( 5)Ni 25 1.02 0.92 0.028 57. BD ( 1) C 19 - S 21 / 86. RY*( 6)Ni 25 1.69 1.29 0.042 57. BD ( 1) C 19 - S 21 / 87. RY*( 7)Ni 25 2.37 2.26 0.066 57. BD ( 1) C 19 - S 21 /106. BD*( 1) N 1 - C 6 2.83 0.71 0.040 57. BD ( 1) C 19 - S 21 /107. BD*( 1) N 1 - C 19 3.17 0.83 0.046 57. BD ( 1) C 19 - S 21 /162. BD*( 1) C 19 - S 22 3.68 0.63 0.043 58. BD ( 1) C 19 - S 22 / 81. RY*( 1)Ni 25 1.24 0.96 0.031 58. BD ( 1) C 19 - S 22 / 82. RY*( 2)Ni 25 0.50 0.95 0.019 58. BD ( 1) C 19 - S 22 / 83. RY*( 3)Ni 25 4.48 1.00 0.060 58. BD ( 1) C 19 - S 22 / 85. RY*( 5)Ni 25 1.02 0.92 0.028 58. BD ( 1) C 19 - S 22 / 86. RY*( 6)Ni 25 1.69 1.29 0.042 58. BD ( 1) C 19 - S 22 / 87. RY*( 7)Ni 25 2.37 2.26 0.066 58. BD ( 1) C 19 - S 22 /105. BD*( 1) N 1 - C 2 2.83 0.71 0.040 58. BD ( 1) C 19 - S 22 /107. BD*( 1) N 1 - C 19 3.16 0.83 0.046 58. BD ( 1) C 19 - S 22 /161. BD*( 1) C 19 - S 21 3.68 0.63 0.043 61. BD ( 1) S 21 -Ni 25 / 95. RY*( 15)Ni 25 0.58 1.69 0.028 61. BD ( 1) S 21 -Ni 25 / 99. RY*( 19)Ni 25 0.50 7.43 0.055 61. BD ( 1) S 21 -Ni 25 /107. BD*( 1) N 1 - C 19 5.88 0.66 0.056 61. BD ( 1) S 21 -Ni 25 /162. BD*( 1) C 19 - S 22 1.12 0.45 0.020 61. BD ( 1) S 21 -Ni 25 /166. BD*( 1) S 22 -Ni 25 2.46 0.42 0.032 62. BD ( 1) S 22 -Ni 25 / 95. RY*( 15)Ni 25 0.58 1.69 0.028 62. BD ( 1) S 22 -Ni 25 / 99. RY*( 19)Ni 25 0.50 7.43 0.055 62. BD ( 1) S 22 -Ni 25 /107. BD*( 1) N 1 - C 19 5.88 0.66 0.056 62. BD ( 1) S 22 -Ni 25 /161. BD*( 1) C 19 - S 21 1.12 0.45 0.020 62. BD ( 1) S 22 -Ni 25 /165. BD*( 1) S 21 -Ni 25 2.46 0.42 0.032 67. LP ( 1) S 21 / 88. RY*( 8)Ni 25 1.67 2.10 0.053 67. LP ( 1) S 21 / 99. RY*( 19)Ni 25 0.65 7.62 0.063 67. LP ( 1) S 21 /162. BD*( 1) C 19 - S 22 1.01 0.64 0.023 67. LP ( 1) S 21 /166. BD*( 1) S 22 -Ni 25 1.36 0.61 0.028 68. LP ( 2) S 21 / 84. RY*( 4)Ni 25 1.31 0.35 0.020 68. LP ( 2) S 21 /108. BD*( 2) N 1 - C 19 45.11 0.11 0.068 69. LP ( 1) S 22 / 88. RY*( 8)Ni 25 1.67 2.10 0.053 69. LP ( 1) S 22 / 99. RY*( 19)Ni 25 0.65 7.62 0.063 69. LP ( 1) S 22 /161. BD*( 1) C 19 - S 21 1.01 0.64 0.023 69. LP ( 1) S 22 /165. BD*( 1) S 21 -Ni 25 1.36 0.61 0.028 70. LP ( 2) S 22 / 84. RY*( 4)Ni 25 1.31 0.35 0.020 70. LP ( 2) S 22 /108. BD*( 2) N 1 - C 19 45.11 0.11 0.068 108. BD*( 2) N 1 - C 19 /109. BD*( 1) C 2 - C 3 0.82 0.34 0.028 108. BD*( 2) N 1 - C 19 /121. BD*( 1) C 6 - C 7 0.82 0.34 0.028 165. BD*( 1) S 21 -Ni 25 / 81. RY*( 1)Ni 25 0.87 0.37 0.034 165. BD*( 1) S 21 -Ni 25 / 82. RY*( 2)Ni 25 1.97 0.36 0.052 165. BD*( 1) S 21 -Ni 25 / 87. RY*( 7)Ni 25 0.68 1.66 0.068 165. BD*( 1) S 21 -Ni 25 / 88. RY*( 8)Ni 25 6.30 1.50 0.196 165. BD*( 1) S 21 -Ni 25 / 93. RY*( 13)Ni 25 1.90 1.58 0.111 165. BD*( 1) S 21 -Ni 25 / 95. RY*( 15)Ni 25 9.44 1.27 0.222 165. BD*( 1) S 21 -Ni 25 / 96. RY*( 16)Ni 25 4.19 3.85 0.258 165. BD*( 1) S 21 -Ni 25 / 99. RY*( 19)Ni 25 8.73 7.01 0.502 165. BD*( 1) S 21 -Ni 25 /101. RY*( 21)Ni 25 3.44 21.82 0.556 165. BD*( 1) S 21 -Ni 25 /161. BD*( 1) C 19 - S 21 15.28 0.03 0.043 165. BD*( 1) S 21 -Ni 25 /162. BD*( 1) C 19 - S 22 4.07 0.03 0.022 166. BD*( 1) S 22 -Ni 25 / 81. RY*( 1)Ni 25 0.87 0.37 0.034 166. BD*( 1) S 22 -Ni 25 / 82. RY*( 2)Ni 25 1.97 0.36 0.052 166. BD*( 1) S 22 -Ni 25 / 87. RY*( 7)Ni 25 0.68 1.66 0.068 166. BD*( 1) S 22 -Ni 25 / 88. RY*( 8)Ni 25 6.30 1.50 0.196 166. BD*( 1) S 22 -Ni 25 / 93. RY*( 13)Ni 25 1.90 1.58 0.111 166. BD*( 1) S 22 -Ni 25 / 95. RY*( 15)Ni 25 9.44 1.27 0.222 166. BD*( 1) S 22 -Ni 25 / 96. RY*( 16)Ni 25 4.19 3.85 0.258 166. BD*( 1) S 22 -Ni 25 / 99. RY*( 19)Ni 25 8.73 7.01 0.502 166. BD*( 1) S 22 -Ni 25 /101. RY*( 21)Ni 25 3.44 21.82 0.556 166. BD*( 1) S 22 -Ni 25 /161. BD*( 1) C 19 - S 21 4.07 0.03 0.022 166. BD*( 1) S 22 -Ni 25 /162. BD*( 1) C 19 - S 22 15.28 0.03 0.043 from unit 1 to unit 2 61. BD ( 1) S 21 -Ni 25 /163. BD*( 1) C 20 - S 23 0.38 0.45 0.012 61. BD ( 1) S 21 -Ni 25 /164. BD*( 1) C 20 - S 24 0.17 0.45 0.008 62. BD ( 1) S 22 -Ni 25 /163. BD*( 1) C 20 - S 23 0.17 0.45 0.008 62. BD ( 1) S 22 -Ni 25 /164. BD*( 1) C 20 - S 24 0.38 0.45 0.012 63. CR ( 1)Ni 25 /135. BD*( 1) N 10 - C 20 0.11 4.37 0.020 67. LP ( 1) S 21 /163. BD*( 1) C 20 - S 23 0.23 0.64 0.011 69. LP ( 1) S 22 /164. BD*( 1) C 20 - S 24 0.23 0.64 0.011 79. LP ( 3)Ni 25 /136. BD*( 2) N 10 - C 20 0.20 0.14 0.005 80. LP ( 4)Ni 25 /135. BD*( 1) N 10 - C 20 0.15 0.61 0.009 80. LP ( 4)Ni 25 /163. BD*( 1) C 20 - S 23 0.24 0.40 0.009 80. LP ( 4)Ni 25 /164. BD*( 1) C 20 - S 24 0.24 0.40 0.009 165. BD*( 1) S 21 -Ni 25 /135. BD*( 1) N 10 - C 20 0.14 0.24 0.011 165. BD*( 1) S 21 -Ni 25 /163. BD*( 1) C 20 - S 23 1.00 0.03 0.011 165. BD*( 1) S 21 -Ni 25 /164. BD*( 1) C 20 - S 24 7.23 0.03 0.030 166. BD*( 1) S 22 -Ni 25 /135. BD*( 1) N 10 - C 20 0.14 0.24 0.011 166. BD*( 1) S 22 -Ni 25 /163. BD*( 1) C 20 - S 23 7.23 0.03 0.030 166. BD*( 1) S 22 -Ni 25 /164. BD*( 1) C 20 - S 24 1.00 0.03 0.011 from unit 2 to unit 1 29. BD ( 1) N 10 - C 11 / 83. RY*( 3)Ni 25 0.07 1.11 0.008 30. BD ( 1) N 10 - C 15 / 83. RY*( 3)Ni 25 0.07 1.11 0.008 31. BD ( 1) N 10 - C 20 / 81. RY*( 1)Ni 25 0.55 1.15 0.023 31. BD ( 1) N 10 - C 20 / 83. RY*( 3)Ni 25 0.42 1.19 0.020 31. BD ( 1) N 10 - C 20 / 86. RY*( 6)Ni 25 0.05 1.48 0.008 31. BD ( 1) N 10 - C 20 / 92. RY*( 12)Ni 25 0.17 2.69 0.019 31. BD ( 1) N 10 - C 20 / 93. RY*( 13)Ni 25 0.18 2.36 0.019 32. BD ( 2) N 10 - C 20 / 84. RY*( 4)Ni 25 0.13 0.47 0.007 32. BD ( 2) N 10 - C 20 / 91. RY*( 11)Ni 25 0.13 0.52 0.007 59. BD ( 1) C 20 - S 23 / 81. RY*( 1)Ni 25 0.56 0.97 0.021 59. BD ( 1) C 20 - S 23 / 82. RY*( 2)Ni 25 0.34 0.95 0.016 59. BD ( 1) C 20 - S 23 / 83. RY*( 3)Ni 25 4.73 1.00 0.062 59. BD ( 1) C 20 - S 23 / 85. RY*( 5)Ni 25 1.15 0.92 0.029 59. BD ( 1) C 20 - S 23 / 86. RY*( 6)Ni 25 1.72 1.29 0.042 59. BD ( 1) C 20 - S 23 / 87. RY*( 7)Ni 25 2.29 2.26 0.065 59. BD ( 1) C 20 - S 23 / 88. RY*( 8)Ni 25 0.29 2.09 0.022 59. BD ( 1) C 20 - S 23 / 92. RY*( 12)Ni 25 0.12 2.50 0.016 59. BD ( 1) C 20 - S 23 / 93. RY*( 13)Ni 25 0.12 2.18 0.014 59. BD ( 1) C 20 - S 23 / 94. RY*( 14)Ni 25 0.07 2.37 0.012 59. BD ( 1) C 20 - S 23 / 95. RY*( 15)Ni 25 0.17 1.87 0.016 59. BD ( 1) C 20 - S 23 / 96. RY*( 16)Ni 25 0.19 4.44 0.026 59. BD ( 1) C 20 - S 23 / 97. RY*( 17)Ni 25 0.07 92.51 0.075 59. BD ( 1) C 20 - S 23 / 98. RY*( 18)Ni 25 0.18 3.21 0.021 59. BD ( 1) C 20 - S 23 / 99. RY*( 19)Ni 25 0.15 7.60 0.030 59. BD ( 1) C 20 - S 23 /101. RY*( 21)Ni 25 0.09 22.41 0.041 59. BD ( 1) C 20 - S 23 /165. BD*( 1) S 21 -Ni 25 0.41 0.60 0.015 59. BD ( 1) C 20 - S 23 /166. BD*( 1) S 22 -Ni 25 1.45 0.60 0.029 60. BD ( 1) C 20 - S 24 / 81. RY*( 1)Ni 25 0.56 0.97 0.021 60. BD ( 1) C 20 - S 24 / 82. RY*( 2)Ni 25 0.34 0.95 0.016 60. BD ( 1) C 20 - S 24 / 83. RY*( 3)Ni 25 4.73 1.00 0.062 60. BD ( 1) C 20 - S 24 / 85. RY*( 5)Ni 25 1.15 0.92 0.029 60. BD ( 1) C 20 - S 24 / 86. RY*( 6)Ni 25 1.72 1.29 0.042 60. BD ( 1) C 20 - S 24 / 87. RY*( 7)Ni 25 2.29 2.26 0.065 60. BD ( 1) C 20 - S 24 / 88. RY*( 8)Ni 25 0.29 2.09 0.022 60. BD ( 1) C 20 - S 24 / 92. RY*( 12)Ni 25 0.12 2.50 0.016 60. BD ( 1) C 20 - S 24 / 93. RY*( 13)Ni 25 0.12 2.18 0.014 60. BD ( 1) C 20 - S 24 / 94. RY*( 14)Ni 25 0.07 2.37 0.012 60. BD ( 1) C 20 - S 24 / 95. RY*( 15)Ni 25 0.17 1.87 0.016 60. BD ( 1) C 20 - S 24 / 96. RY*( 16)Ni 25 0.19 4.44 0.026 60. BD ( 1) C 20 - S 24 / 97. RY*( 17)Ni 25 0.07 92.51 0.075 60. BD ( 1) C 20 - S 24 / 98. RY*( 18)Ni 25 0.18 3.21 0.021 60. BD ( 1) C 20 - S 24 / 99. RY*( 19)Ni 25 0.15 7.60 0.030 60. BD ( 1) C 20 - S 24 /101. RY*( 21)Ni 25 0.09 22.41 0.041 60. BD ( 1) C 20 - S 24 /165. BD*( 1) S 21 -Ni 25 1.45 0.60 0.029 60. BD ( 1) C 20 - S 24 /166. BD*( 1) S 22 -Ni 25 0.41 0.60 0.015 71. LP ( 1) S 23 / 81. RY*( 1)Ni 25 0.32 0.98 0.016 71. LP ( 1) S 23 / 82. RY*( 2)Ni 25 0.10 0.96 0.009 71. LP ( 1) S 23 / 86. RY*( 6)Ni 25 0.08 1.31 0.009 71. LP ( 1) S 23 / 87. RY*( 7)Ni 25 0.22 2.27 0.020 71. LP ( 1) S 23 / 88. RY*( 8)Ni 25 1.69 2.10 0.053 71. LP ( 1) S 23 / 93. RY*( 13)Ni 25 0.47 2.19 0.029 71. LP ( 1) S 23 / 95. RY*( 15)Ni 25 0.42 1.88 0.025 71. LP ( 1) S 23 / 96. RY*( 16)Ni 25 0.17 4.46 0.025 71. LP ( 1) S 23 / 97. RY*( 17)Ni 25 0.46 92.52 0.185 71. LP ( 1) S 23 / 99. RY*( 19)Ni 25 0.66 7.62 0.063 71. LP ( 1) S 23 /161. BD*( 1) C 19 - S 21 0.23 0.64 0.011 71. LP ( 1) S 23 /165. BD*( 1) S 21 -Ni 25 0.79 0.61 0.022 71. LP ( 1) S 23 /166. BD*( 1) S 22 -Ni 25 8.59 0.61 0.071 72. LP ( 2) S 23 / 84. RY*( 4)Ni 25 1.31 0.35 0.020 72. LP ( 2) S 23 / 89. RY*( 9)Ni 25 0.25 0.70 0.013 72. LP ( 2) S 23 / 90. RY*( 10)Ni 25 0.23 0.71 0.012 73. LP ( 3) S 23 / 81. RY*( 1)Ni 25 7.78 0.69 0.073 73. LP ( 3) S 23 / 82. RY*( 2)Ni 25 2.71 0.68 0.043 73. LP ( 3) S 23 / 83. RY*( 3)Ni 25 0.14 0.73 0.010 73. LP ( 3) S 23 / 87. RY*( 7)Ni 25 0.50 1.99 0.032 73. LP ( 3) S 23 / 88. RY*( 8)Ni 25 3.46 1.82 0.080 73. LP ( 3) S 23 / 92. RY*( 12)Ni 25 0.15 2.23 0.018 73. LP ( 3) S 23 / 93. RY*( 13)Ni 25 0.89 1.91 0.041 73. LP ( 3) S 23 / 94. RY*( 14)Ni 25 0.14 2.10 0.017 73. LP ( 3) S 23 / 95. RY*( 15)Ni 25 4.31 1.60 0.083 73. LP ( 3) S 23 / 96. RY*( 16)Ni 25 2.34 4.17 0.099 73. LP ( 3) S 23 / 97. RY*( 17)Ni 25 0.25 92.24 0.152 73. LP ( 3) S 23 / 99. RY*( 19)Ni 25 5.16 7.33 0.195 73. LP ( 3) S 23 /101. RY*( 21)Ni 25 2.08 22.14 0.216 73. LP ( 3) S 23 /107. BD*( 1) N 1 - C 19 0.09 0.56 0.007 73. LP ( 3) S 23 /161. BD*( 1) C 19 - S 21 0.74 0.36 0.016 73. LP ( 3) S 23 /162. BD*( 1) C 19 - S 22 0.13 0.36 0.007 73. LP ( 3) S 23 /165. BD*( 1) S 21 -Ni 25 10.67 0.32 0.053 73. LP ( 3) S 23 /166. BD*( 1) S 22 -Ni 25 100.86 0.32 0.162 74. LP ( 1) S 24 / 81. RY*( 1)Ni 25 0.32 0.98 0.016 74. LP ( 1) S 24 / 82. RY*( 2)Ni 25 0.10 0.96 0.009 74. LP ( 1) S 24 / 86. RY*( 6)Ni 25 0.08 1.31 0.009 74. LP ( 1) S 24 / 87. RY*( 7)Ni 25 0.22 2.27 0.020 74. LP ( 1) S 24 / 88. RY*( 8)Ni 25 1.69 2.10 0.053 74. LP ( 1) S 24 / 93. RY*( 13)Ni 25 0.47 2.19 0.029 74. LP ( 1) S 24 / 95. RY*( 15)Ni 25 0.42 1.88 0.025 74. LP ( 1) S 24 / 96. RY*( 16)Ni 25 0.17 4.46 0.025 74. LP ( 1) S 24 / 97. RY*( 17)Ni 25 0.46 92.52 0.185 74. LP ( 1) S 24 / 99. RY*( 19)Ni 25 0.66 7.62 0.063 74. LP ( 1) S 24 /162. BD*( 1) C 19 - S 22 0.23 0.64 0.011 74. LP ( 1) S 24 /165. BD*( 1) S 21 -Ni 25 8.59 0.61 0.071 74. LP ( 1) S 24 /166. BD*( 1) S 22 -Ni 25 0.79 0.61 0.022 75. LP ( 2) S 24 / 84. RY*( 4)Ni 25 1.31 0.35 0.020 75. LP ( 2) S 24 / 89. RY*( 9)Ni 25 0.25 0.70 0.013 75. LP ( 2) S 24 / 90. RY*( 10)Ni 25 0.23 0.71 0.012 76. LP ( 3) S 24 / 81. RY*( 1)Ni 25 7.78 0.69 0.073 76. LP ( 3) S 24 / 82. RY*( 2)Ni 25 2.71 0.68 0.043 76. LP ( 3) S 24 / 83. RY*( 3)Ni 25 0.14 0.73 0.010 76. LP ( 3) S 24 / 87. RY*( 7)Ni 25 0.50 1.99 0.032 76. LP ( 3) S 24 / 88. RY*( 8)Ni 25 3.46 1.82 0.080 76. LP ( 3) S 24 / 92. RY*( 12)Ni 25 0.15 2.23 0.018 76. LP ( 3) S 24 / 93. RY*( 13)Ni 25 0.89 1.91 0.041 76. LP ( 3) S 24 / 94. RY*( 14)Ni 25 0.14 2.10 0.017 76. LP ( 3) S 24 / 95. RY*( 15)Ni 25 4.31 1.60 0.083 76. LP ( 3) S 24 / 96. RY*( 16)Ni 25 2.34 4.17 0.099 76. LP ( 3) S 24 / 97. RY*( 17)Ni 25 0.25 92.24 0.152 76. LP ( 3) S 24 / 99. RY*( 19)Ni 25 5.16 7.33 0.195 76. LP ( 3) S 24 /101. RY*( 21)Ni 25 2.08 22.14 0.216 76. LP ( 3) S 24 /107. BD*( 1) N 1 - C 19 0.09 0.56 0.007 76. LP ( 3) S 24 /161. BD*( 1) C 19 - S 21 0.13 0.36 0.007 76. LP ( 3) S 24 /162. BD*( 1) C 19 - S 22 0.74 0.36 0.016 76. LP ( 3) S 24 /165. BD*( 1) S 21 -Ni 25 100.86 0.32 0.162 76. LP ( 3) S 24 /166. BD*( 1) S 22 -Ni 25 10.67 0.32 0.053 136. BD*( 2) N 10 - C 20 / 91. RY*( 11)Ni 25 0.07 0.28 0.007 within unit 2 29. BD ( 1) N 10 - C 11 /134. BD*( 1) N 10 - C 15 2.19 0.82 0.038 29. BD ( 1) N 10 - C 11 /135. BD*( 1) N 10 - C 20 1.72 0.94 0.036 29. BD ( 1) N 10 - C 11 /137. BD*( 1) C 11 - C 12 0.73 0.86 0.022 29. BD ( 1) N 10 - C 11 /138. BD*( 1) C 11 - H 44 0.63 1.01 0.022 29. BD ( 1) N 10 - C 11 /139. BD*( 1) C 11 - H 45 0.57 1.01 0.022 29. BD ( 1) N 10 - C 11 /141. BD*( 1) C 12 - H 46 0.94 1.04 0.028 29. BD ( 1) N 10 - C 11 /151. BD*( 1) C 15 - H 54 0.83 1.01 0.026 29. BD ( 1) N 10 - C 11 /163. BD*( 1) C 20 - S 23 2.98 0.73 0.042 30. BD ( 1) N 10 - C 15 /133. BD*( 1) N 10 - C 11 2.19 0.82 0.038 30. BD ( 1) N 10 - C 15 /135. BD*( 1) N 10 - C 20 1.72 0.94 0.036 30. BD ( 1) N 10 - C 15 /139. BD*( 1) C 11 - H 45 0.83 1.01 0.026 30. BD ( 1) N 10 - C 15 /149. BD*( 1) C 15 - C 16 0.73 0.86 0.022 30. BD ( 1) N 10 - C 15 /150. BD*( 1) C 15 - H 53 0.63 1.01 0.022 30. BD ( 1) N 10 - C 15 /151. BD*( 1) C 15 - H 54 0.57 1.01 0.022 30. BD ( 1) N 10 - C 15 /153. BD*( 1) C 16 - H 55 0.94 1.04 0.028 30. BD ( 1) N 10 - C 15 /164. BD*( 1) C 20 - S 24 2.98 0.73 0.042 31. BD ( 1) N 10 - C 20 /133. BD*( 1) N 10 - C 11 2.08 0.90 0.039 31. BD ( 1) N 10 - C 20 /134. BD*( 1) N 10 - C 15 2.08 0.90 0.039 31. BD ( 1) N 10 - C 20 /138. BD*( 1) C 11 - H 44 0.91 1.09 0.028 31. BD ( 1) N 10 - C 20 /150. BD*( 1) C 15 - H 53 0.91 1.09 0.028 31. BD ( 1) N 10 - C 20 /163. BD*( 1) C 20 - S 23 2.49 0.81 0.040 31. BD ( 1) N 10 - C 20 /164. BD*( 1) C 20 - S 24 2.49 0.81 0.040 32. BD ( 2) N 10 - C 20 /136. BD*( 2) N 10 - C 20 1.64 0.23 0.020 32. BD ( 2) N 10 - C 20 /137. BD*( 1) C 11 - C 12 4.08 0.58 0.043 32. BD ( 2) N 10 - C 20 /138. BD*( 1) C 11 - H 44 0.51 0.72 0.017 32. BD ( 2) N 10 - C 20 /139. BD*( 1) C 11 - H 45 1.12 0.72 0.026 32. BD ( 2) N 10 - C 20 /141. BD*( 1) C 12 - H 46 0.52 0.75 0.018 32. BD ( 2) N 10 - C 20 /149. BD*( 1) C 15 - C 16 4.08 0.58 0.043 32. BD ( 2) N 10 - C 20 /150. BD*( 1) C 15 - H 53 0.51 0.72 0.017 32. BD ( 2) N 10 - C 20 /151. BD*( 1) C 15 - H 54 1.12 0.72 0.026 32. BD ( 2) N 10 - C 20 /153. BD*( 1) C 16 - H 55 0.52 0.75 0.018 33. BD ( 1) C 11 - C 12 /133. BD*( 1) N 10 - C 11 0.86 0.70 0.022 33. BD ( 1) C 11 - C 12 /136. BD*( 2) N 10 - C 20 1.37 0.40 0.024 33. BD ( 1) C 11 - C 12 /140. BD*( 1) C 12 - C 13 0.53 0.77 0.018 33. BD ( 1) C 11 - C 12 /143. BD*( 1) C 13 - C 14 1.72 0.76 0.032 34. BD ( 1) C 11 - H 44 /133. BD*( 1) N 10 - C 11 1.15 0.71 0.026 34. BD ( 1) C 11 - H 44 /135. BD*( 1) N 10 - C 20 2.03 0.83 0.037 34. BD ( 1) C 11 - H 44 /142. BD*( 1) C 12 - H 47 1.62 0.93 0.035 35. BD ( 1) C 11 - H 45 /133. BD*( 1) N 10 - C 11 1.10 0.70 0.025 35. BD ( 1) C 11 - H 45 /134. BD*( 1) N 10 - C 15 1.57 0.70 0.030 35. BD ( 1) C 11 - H 45 /136. BD*( 2) N 10 - C 20 0.54 0.40 0.015 35. BD ( 1) C 11 - H 45 /140. BD*( 1) C 12 - C 13 2.28 0.77 0.037 36. BD ( 1) C 12 - C 13 /137. BD*( 1) C 11 - C 12 0.69 0.72 0.020 36. BD ( 1) C 12 - C 13 /139. BD*( 1) C 11 - H 45 1.39 0.87 0.031 36. BD ( 1) C 12 - C 13 /146. BD*( 1) C 14 - H 50 1.49 0.91 0.033 37. BD ( 1) C 12 - H 46 /133. BD*( 1) N 10 - C 11 3.14 0.68 0.041 37. BD ( 1) C 12 - H 46 /144. BD*( 1) C 13 - H 48 1.82 0.90 0.036 38. BD ( 1) C 12 - H 47 /138. BD*( 1) C 11 - H 44 1.90 0.86 0.036 38. BD ( 1) C 12 - H 47 /145. BD*( 1) C 13 - H 49 1.91 0.89 0.037 39. BD ( 1) C 13 - C 14 /137. BD*( 1) C 11 - C 12 2.21 0.71 0.036 40. BD ( 1) C 13 - H 48 /141. BD*( 1) C 12 - H 46 1.90 0.88 0.037 40. BD ( 1) C 13 - H 48 /147. BD*( 1) C 14 - H 51 1.91 0.89 0.037 41. BD ( 1) C 13 - H 49 /142. BD*( 1) C 12 - H 47 1.83 0.90 0.036 41. BD ( 1) C 13 - H 49 /148. BD*( 1) C 14 - H 52 1.84 0.89 0.036 42. BD ( 1) C 14 - H 50 /140. BD*( 1) C 12 - C 13 2.25 0.73 0.036 43. BD ( 1) C 14 - H 51 /144. BD*( 1) C 13 - H 48 1.72 0.89 0.035 44. BD ( 1) C 14 - H 52 /145. BD*( 1) C 13 - H 49 1.78 0.89 0.036 45. BD ( 1) C 15 - C 16 /134. BD*( 1) N 10 - C 15 0.86 0.70 0.022 45. BD ( 1) C 15 - C 16 /136. BD*( 2) N 10 - C 20 1.37 0.40 0.024 45. BD ( 1) C 15 - C 16 /152. BD*( 1) C 16 - C 17 0.53 0.77 0.018 45. BD ( 1) C 15 - C 16 /155. BD*( 1) C 17 - C 18 1.72 0.76 0.032 46. BD ( 1) C 15 - H 53 /134. BD*( 1) N 10 - C 15 1.15 0.71 0.026 46. BD ( 1) C 15 - H 53 /135. BD*( 1) N 10 - C 20 2.03 0.83 0.037 46. BD ( 1) C 15 - H 53 /154. BD*( 1) C 16 - H 56 1.62 0.93 0.035 47. BD ( 1) C 15 - H 54 /133. BD*( 1) N 10 - C 11 1.57 0.70 0.030 47. BD ( 1) C 15 - H 54 /134. BD*( 1) N 10 - C 15 1.10 0.70 0.025 47. BD ( 1) C 15 - H 54 /136. BD*( 2) N 10 - C 20 0.53 0.40 0.015 47. BD ( 1) C 15 - H 54 /152. BD*( 1) C 16 - C 17 2.28 0.77 0.037 48. BD ( 1) C 16 - C 17 /149. BD*( 1) C 15 - C 16 0.69 0.72 0.020 48. BD ( 1) C 16 - C 17 /151. BD*( 1) C 15 - H 54 1.39 0.87 0.031 48. BD ( 1) C 16 - C 17 /158. BD*( 1) C 18 - H 59 1.49 0.91 0.033 49. BD ( 1) C 16 - H 55 /134. BD*( 1) N 10 - C 15 3.14 0.68 0.041 49. BD ( 1) C 16 - H 55 /156. BD*( 1) C 17 - H 57 1.82 0.90 0.036 50. BD ( 1) C 16 - H 56 /150. BD*( 1) C 15 - H 53 1.90 0.86 0.036 50. BD ( 1) C 16 - H 56 /157. BD*( 1) C 17 - H 58 1.91 0.89 0.037 51. BD ( 1) C 17 - C 18 /149. BD*( 1) C 15 - C 16 2.21 0.71 0.036 52. BD ( 1) C 17 - H 57 /153. BD*( 1) C 16 - H 55 1.90 0.88 0.037 52. BD ( 1) C 17 - H 57 /159. BD*( 1) C 18 - H 60 1.91 0.89 0.037 53. BD ( 1) C 17 - H 58 /154. BD*( 1) C 16 - H 56 1.83 0.90 0.036 53. BD ( 1) C 17 - H 58 /160. BD*( 1) C 18 - H 61 1.84 0.89 0.036 54. BD ( 1) C 18 - H 59 /152. BD*( 1) C 16 - C 17 2.25 0.73 0.036 55. BD ( 1) C 18 - H 60 /156. BD*( 1) C 17 - H 57 1.72 0.89 0.035 56. BD ( 1) C 18 - H 61 /157. BD*( 1) C 17 - H 58 1.78 0.89 0.036 59. BD ( 1) C 20 - S 23 /133. BD*( 1) N 10 - C 11 2.80 0.72 0.040 59. BD ( 1) C 20 - S 23 /135. BD*( 1) N 10 - C 20 3.03 0.84 0.045 59. BD ( 1) C 20 - S 23 /164. BD*( 1) C 20 - S 24 3.65 0.63 0.043 60. BD ( 1) C 20 - S 24 /134. BD*( 1) N 10 - C 15 2.80 0.72 0.040 60. BD ( 1) C 20 - S 24 /135. BD*( 1) N 10 - C 20 3.03 0.84 0.045 60. BD ( 1) C 20 - S 24 /163. BD*( 1) C 20 - S 23 3.65 0.63 0.043 71. LP ( 1) S 23 /164. BD*( 1) C 20 - S 24 0.98 0.64 0.023 72. LP ( 2) S 23 /136. BD*( 2) N 10 - C 20 45.11 0.11 0.068 73. LP ( 3) S 23 /135. BD*( 1) N 10 - C 20 5.24 0.56 0.053 73. LP ( 3) S 23 /164. BD*( 1) C 20 - S 24 2.28 0.36 0.028 74. LP ( 1) S 24 /163. BD*( 1) C 20 - S 23 0.98 0.64 0.023 75. LP ( 2) S 24 /136. BD*( 2) N 10 - C 20 45.11 0.11 0.068 76. LP ( 3) S 24 /135. BD*( 1) N 10 - C 20 5.24 0.56 0.053 76. LP ( 3) S 24 /163. BD*( 1) C 20 - S 23 2.28 0.36 0.028 136. BD*( 2) N 10 - C 20 /137. BD*( 1) C 11 - C 12 0.82 0.34 0.028 136. BD*( 2) N 10 - C 20 /149. BD*( 1) C 15 - C 16 0.82 0.34 0.028 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C9H18NS2Ni) 1. BD ( 1) N 1 - C 2 1.97502 -0.63782 162(v),106(g),107(g),113(v) 123(v),109(g),110(g),111(g) 2. BD ( 1) N 1 - C 6 1.97502 -0.63782 161(v),105(g),107(g),125(v) 111(v),121(g),122(g),123(g) 3. BD ( 1) N 1 - C 19 1.97747 -0.71873 161(g),162(g),105(g),106(g) 110(v),122(v),81(r) 4. BD ( 2) N 1 - C 19 1.96303 -0.35521 121(v),109(v),108(g),111(v) 123(v),113(r),125(r),122(v) 110(v) 5. BD ( 1) C 2 - C 3 1.98190 -0.51970 108(v),115(v),105(g),112(g) 6. BD ( 1) C 2 - H 26 1.98559 -0.52535 107(v),114(v),105(g) 7. BD ( 1) C 2 - H 27 1.98250 -0.51783 112(v),106(v),105(g),108(v) 8. BD ( 1) C 3 - C 4 1.98839 -0.50191 118(v),111(v),109(g) 9. BD ( 1) C 3 - H 28 1.98273 -0.49292 105(v),116(v) 10. BD ( 1) C 3 - H 29 1.98770 -0.48782 117(v),110(v) 11. BD ( 1) C 4 - C 5 1.99053 -0.49222 109(v) 12. BD ( 1) C 4 - H 30 1.98847 -0.48599 119(v),113(v) 13. BD ( 1) C 4 - H 31 1.98916 -0.49014 120(v),114(v) 14. BD ( 1) C 5 - H 32 1.99166 -0.48391 112(v) 15. BD ( 1) C 5 - H 33 1.99469 -0.48461 116(v) 16. BD ( 1) C 5 - H 34 1.99457 -0.48272 117(v) 17. BD ( 1) C 6 - C 7 1.98190 -0.51970 108(v),127(v),106(g),124(g) 18. BD ( 1) C 6 - H 35 1.98559 -0.52535 107(v),126(v),106(g) 19. BD ( 1) C 6 - H 36 1.98250 -0.51783 124(v),105(v),106(g),108(v) 20. BD ( 1) C 7 - C 8 1.98839 -0.50191 130(v),123(v),121(g) 21. BD ( 1) C 7 - H 37 1.98273 -0.49292 106(v),128(v) 22. BD ( 1) C 7 - H 38 1.98770 -0.48783 129(v),122(v) 23. BD ( 1) C 8 - C 9 1.99053 -0.49222 121(v) 24. BD ( 1) C 8 - H 39 1.98847 -0.48599 131(v),125(v) 25. BD ( 1) C 8 - H 40 1.98916 -0.49015 132(v),126(v) 26. BD ( 1) C 9 - H 41 1.99166 -0.48392 124(v) 27. BD ( 1) C 9 - H 42 1.99469 -0.48462 128(v) 28. BD ( 1) C 9 - H 43 1.99457 -0.48272 129(v) 57. BD ( 1) C 19 - S 21 1.96098 -0.53076 83(v),162(g),107(g),106(v) 87(v),86(v),81(v),85(v) 58. BD ( 1) C 19 - S 22 1.96098 -0.53076 83(v),161(g),107(g),105(v) 87(v),86(v),81(v),85(v) 61. BD ( 1) S 21 -Ni 25 1.95315 -0.35799 107(v),166(g),162(v),95(g) 99(g),163(r),164(r) 62. BD ( 1) S 22 -Ni 25 1.95315 -0.35800 107(v),165(g),161(v),95(g) 99(g),164(r),163(r) 63. CR ( 1)Ni 25 1.99985 -4.06732 135(r) 64. CR ( 2)Ni 25 1.99988 -2.60195 65. CR ( 3)Ni 25 1.99992 -2.54636 66. CR ( 4)Ni 25 1.99996 -2.59645 67. LP ( 1) S 21 1.98417 -0.54523 88(v),166(v),162(v),99(v) 165(g),163(r) 68. LP ( 2) S 21 1.73777 -0.23267 108(v),84(v) 69. LP ( 1) S 22 1.98417 -0.54522 88(v),165(v),161(v),99(v) 166(g),164(r) 70. LP ( 2) S 22 1.73777 -0.23267 108(v),84(v) 77. LP ( 1)Ni 25 1.99999 -0.25660 78. LP ( 2)Ni 25 1.99980 -0.24700 79. LP ( 3)Ni 25 1.99102 -0.26187 136(r) 80. LP ( 4)Ni 25 1.99037 -0.30230 163(r),164(r),135(r) 81. RY*( 1)Ni 25 0.05506 0.43355 82. RY*( 2)Ni 25 0.03184 0.41789 83. RY*( 3)Ni 25 0.02480 0.46823 84. RY*( 4)Ni 25 0.01484 0.11570 85. RY*( 5)Ni 25 0.00899 0.39127 86. RY*( 6)Ni 25 0.00797 0.76139 87. RY*( 7)Ni 25 0.00715 1.72565 88. RY*( 8)Ni 25 0.00356 1.55900 89. RY*( 9)Ni 25 0.00255 0.46759 90. RY*( 10)Ni 25 0.00226 0.48044 91. RY*( 11)Ni 25 0.00123 0.16101 92. RY*( 12)Ni 25 0.00053 1.97175 93. RY*( 13)Ni 25 0.00042 1.64622 94. RY*( 14)Ni 25 0.00009 1.83853 95. RY*( 15)Ni 25 0.00005 1.33581 96. RY*( 16)Ni 25 0.00002 3.91095 97. RY*( 17)Ni 25 0.00000 91.97537 98. RY*( 18)Ni 25 0.00000 2.67442 99. RY*( 19)Ni 25 0.00000 7.07217 100. RY*( 20)Ni 25 0.00000 2.38292 101. RY*( 21)Ni 25 0.00000 21.88171 102. RY*( 22)Ni 25 0.00000 1.84436 103. RY*( 23)Ni 25 0.00000 2.38878 104. RY*( 24)Ni 25 0.00000 2.37673 105. BD*( 1) N 1 - C 2 0.03945 0.18325 106. BD*( 1) N 1 - C 6 0.03945 0.18325 107. BD*( 1) N 1 - C 19 0.06443 0.30342 108. BD*( 2) N 1 - C 19 0.53349 -0.12116 121(v),109(v),136(r) 109. BD*( 1) C 2 - C 3 0.02854 0.22216 110. BD*( 1) C 2 - H 26 0.01187 0.36769 111. BD*( 1) C 2 - H 27 0.01370 0.36946 112. BD*( 1) C 3 - C 4 0.01616 0.24993 113. BD*( 1) C 3 - H 28 0.00910 0.39844 114. BD*( 1) C 3 - H 29 0.01082 0.40714 115. BD*( 1) C 4 - C 5 0.00824 0.24525 116. BD*( 1) C 4 - H 30 0.01029 0.40970 117. BD*( 1) C 4 - H 31 0.01045 0.40464 118. BD*( 1) C 5 - H 32 0.00499 0.40328 119. BD*( 1) C 5 - H 33 0.00567 0.40357 120. BD*( 1) C 5 - H 34 0.00545 0.40470 121. BD*( 1) C 6 - C 7 0.02855 0.22214 122. BD*( 1) C 6 - H 35 0.01187 0.36769 123. BD*( 1) C 6 - H 36 0.01370 0.36946 124. BD*( 1) C 7 - C 8 0.01616 0.24992 125. BD*( 1) C 7 - H 37 0.00910 0.39844 126. BD*( 1) C 7 - H 38 0.01082 0.40714 127. BD*( 1) C 8 - C 9 0.00824 0.24525 128. BD*( 1) C 8 - H 39 0.01029 0.40970 129. BD*( 1) C 8 - H 40 0.01045 0.40464 130. BD*( 1) C 9 - H 41 0.00499 0.40327 131. BD*( 1) C 9 - H 42 0.00567 0.40357 132. BD*( 1) C 9 - H 43 0.00545 0.40470 161. BD*( 1) C 19 - S 21 0.04393 0.09538 162. BD*( 1) C 19 - S 22 0.04393 0.09538 165. BD*( 1) S 21 -Ni 25 0.38746 0.06273 166(g),161(g),95(g),99(g) 164(r),88(g),96(g),162(v) 101(g),93(g),82(g),163(r) 81(g),87(g),135(r) 166. BD*( 1) S 22 -Ni 25 0.38746 0.06274 165(g),162(g),95(g),99(g) 163(r),88(g),96(g),161(v) 101(g),93(g),82(g),164(r) 81(g),87(g),135(r) ------------------------------- Total Lewis 136.85924 ( 98.5799%) Valence non-Lewis 1.81017 ( 1.3039%) Rydberg non-Lewis 0.16135 ( 0.1162%) ------------------------------- Total unit 1 138.83076 (100.0000%) Charge unit 1 0.16924 Molecular unit 2 (C9H18NS2) 29. BD ( 1) N 10 - C 11 1.97502 -0.63782 163(v),134(g),135(g),141(v) 151(v),137(g),138(g),139(g) 83(r) 30. BD ( 1) N 10 - C 15 1.97502 -0.63782 164(v),133(g),135(g),153(v) 139(v),149(g),150(g),151(g) 83(r) 31. BD ( 1) N 10 - C 20 1.97747 -0.71873 163(g),164(g),133(g),134(g) 138(v),150(v),81(r),83(r) 93(r),92(r),86(r) 32. BD ( 2) N 10 - C 20 1.96303 -0.35521 149(v),137(v),136(g),139(v) 151(v),141(r),153(r),150(v) 138(v),91(r),84(r) 33. BD ( 1) C 11 - C 12 1.98191 -0.51970 136(v),143(v),133(g),140(g) 34. BD ( 1) C 11 - H 44 1.98559 -0.52535 135(v),142(v),133(g) 35. BD ( 1) C 11 - H 45 1.98250 -0.51783 140(v),134(v),133(g),136(v) 36. BD ( 1) C 12 - C 13 1.98839 -0.50191 146(v),139(v),137(g) 37. BD ( 1) C 12 - H 46 1.98273 -0.49292 133(v),144(v) 38. BD ( 1) C 12 - H 47 1.98770 -0.48783 145(v),138(v) 39. BD ( 1) C 13 - C 14 1.99053 -0.49222 137(v) 40. BD ( 1) C 13 - H 48 1.98847 -0.48598 147(v),141(v) 41. BD ( 1) C 13 - H 49 1.98916 -0.49014 148(v),142(v) 42. BD ( 1) C 14 - H 50 1.99166 -0.48391 140(v) 43. BD ( 1) C 14 - H 51 1.99469 -0.48461 144(v) 44. BD ( 1) C 14 - H 52 1.99457 -0.48272 145(v) 45. BD ( 1) C 15 - C 16 1.98190 -0.51970 136(v),155(v),134(g),152(g) 46. BD ( 1) C 15 - H 53 1.98559 -0.52535 135(v),154(v),134(g) 47. BD ( 1) C 15 - H 54 1.98250 -0.51783 152(v),133(v),134(g),136(v) 48. BD ( 1) C 16 - C 17 1.98839 -0.50191 158(v),151(v),149(g) 49. BD ( 1) C 16 - H 55 1.98273 -0.49292 134(v),156(v) 50. BD ( 1) C 16 - H 56 1.98770 -0.48783 157(v),150(v) 51. BD ( 1) C 17 - C 18 1.99053 -0.49222 149(v) 52. BD ( 1) C 17 - H 57 1.98847 -0.48599 159(v),153(v) 53. BD ( 1) C 17 - H 58 1.98916 -0.49014 160(v),154(v) 54. BD ( 1) C 18 - H 59 1.99166 -0.48391 152(v) 55. BD ( 1) C 18 - H 60 1.99469 -0.48461 156(v) 56. BD ( 1) C 18 - H 61 1.99457 -0.48272 157(v) 59. BD ( 1) C 20 - S 23 1.96123 -0.53273 83(r),164(g),135(g),133(v) 87(r),166(r),86(r),85(r) 81(r),165(r),82(r),88(r) 96(r),98(r),95(r),99(r) 92(r),93(r),101(r),97(r) 94(r) 60. BD ( 1) C 20 - S 24 1.96123 -0.53273 83(r),163(g),135(g),134(v) 87(r),165(r),86(r),85(r) 81(r),166(r),82(r),88(r) 96(r),98(r),95(r),99(r) 92(r),93(r),101(r),97(r) 94(r) 71. LP ( 1) S 23 1.98417 -0.54555 166(r),88(r),164(v),165(r) 99(r),93(r),97(r),95(r) 81(r),161(r),87(r),96(r) 82(r),86(r) 72. LP ( 2) S 23 1.73777 -0.23267 136(v),84(r),89(r),90(r) 73. LP ( 3) S 23 1.57997 -0.26009 166(r),165(r),81(r),99(r) 135(v),95(r),88(r),82(r) 96(r),164(v),101(r),93(r) 161(r),87(r),97(r),92(r) 94(r),83(r),162(r),107(r) 74. LP ( 1) S 24 1.98417 -0.54555 165(r),88(r),163(v),166(r) 99(r),93(r),97(r),95(r) 81(r),162(r),87(r),96(r) 82(r),86(r) 75. LP ( 2) S 24 1.73777 -0.23267 136(v),84(r),89(r),90(r) 76. LP ( 3) S 24 1.57997 -0.26009 165(r),166(r),81(r),99(r) 135(v),95(r),88(r),82(r) 96(r),163(v),101(r),93(r) 162(r),87(r),97(r),92(r) 94(r),83(r),161(r),107(r) 133. BD*( 1) N 10 - C 11 0.03945 0.18325 134. BD*( 1) N 10 - C 15 0.03945 0.18326 135. BD*( 1) N 10 - C 20 0.06442 0.30342 136. BD*( 2) N 10 - C 20 0.53349 -0.12115 137(v),149(v),108(r),91(r) 137. BD*( 1) C 11 - C 12 0.02854 0.22216 138. BD*( 1) C 11 - H 44 0.01187 0.36770 139. BD*( 1) C 11 - H 45 0.01370 0.36946 140. BD*( 1) C 12 - C 13 0.01616 0.24992 141. BD*( 1) C 12 - H 46 0.00910 0.39845 142. BD*( 1) C 12 - H 47 0.01082 0.40715 143. BD*( 1) C 13 - C 14 0.00824 0.24525 144. BD*( 1) C 13 - H 48 0.01029 0.40970 145. BD*( 1) C 13 - H 49 0.01045 0.40465 146. BD*( 1) C 14 - H 50 0.00499 0.40328 147. BD*( 1) C 14 - H 51 0.00567 0.40358 148. BD*( 1) C 14 - H 52 0.00545 0.40471 149. BD*( 1) C 15 - C 16 0.02855 0.22216 150. BD*( 1) C 15 - H 53 0.01187 0.36769 151. BD*( 1) C 15 - H 54 0.01370 0.36947 152. BD*( 1) C 16 - C 17 0.01616 0.24992 153. BD*( 1) C 16 - H 55 0.00910 0.39845 154. BD*( 1) C 16 - H 56 0.01082 0.40714 155. BD*( 1) C 17 - C 18 0.00824 0.24525 156. BD*( 1) C 17 - H 57 0.01029 0.40970 157. BD*( 1) C 17 - H 58 0.01045 0.40465 158. BD*( 1) C 18 - H 59 0.00499 0.40327 159. BD*( 1) C 18 - H 60 0.00567 0.40357 160. BD*( 1) C 18 - H 61 0.00545 0.40470 163. BD*( 1) C 20 - S 23 0.04463 0.09598 164. BD*( 1) C 20 - S 24 0.04463 0.09598 ------------------------------- Total Lewis 110.13261 ( 99.0675%) Valence non-Lewis 1.03663 ( 0.9325%) Rydberg non-Lewis 0.00000 ( 0.0000%) ------------------------------- Total unit 2 111.16924 (100.0000%) Charge unit 2 -0.16924 1|1|UNPC-UNK|SP|RB3LYP|CEP-4G|C18H36N2Ni1S4|PCUSER|26-Feb-2008|0||# B3 LYP CEP-4G POP=(nbo, full)||nbo||0,1|N,0,-4.201488,-0.000011,-0.000108 |C,0,-4.986934,-0.075947,1.363459|C,0,-5.046455,-1.642971,1.921621|C,0 ,-5.813696,-2.639693,0.846547|C,0,-5.856176,-4.185194,1.462759|C,0,-4. 986875,0.076092,-1.363698|C,0,-5.046499,1.643212,-1.921638|C,0,-5.8138 06,2.639771,-0.846443|C,0,-5.855965,4.185427,-1.462272|N,0,4.201585,-0 .000004,0.000041|C,0,4.987056,-0.076053,-1.363507|C,0,5.046443,-1.6431 01,-1.921619|C,0,5.813456,-2.639899,-0.846439|C,0,5.855437,-4.185504,- 1.462421|C,0,4.986958,0.076039,1.363643|C,0,5.046569,1.643125,1.921647 |C,0,5.813766,2.639757,0.84644|C,0,5.856051,4.185359,1.462399|C,0,-2.7 3993,-0.000102,-0.000073|C,0,2.740027,-0.000027,0.000002|S,0,-1.686648 ,-0.019668,1.550324|S,0,-1.686599,0.01944,-1.550431|S,0,1.686701,0.019 671,1.550367|S,0,1.686757,-0.019619,-1.550396|Ni,0,0.000047,0.000006,- 0.000043|H,0,-6.040274,0.333675,1.162507|H,0,-4.424701,0.589281,2.1175 13|H,0,-5.604727,-1.642398,2.922601|H,0,-3.972782,-2.003546,2.084024|H ,0,-5.233623,-2.638348,-0.138444|H,0,-6.880207,-2.268263,0.665848|H,0, -6.375151,-4.88774,0.718154|H,0,-6.430445,-4.190191,2.454462|H,0,-4.78 45,-4.549564,1.643908|H,0,-6.040189,-0.333665,-1.162877|H,0,-4.424529, -0.588968,-2.117816|H,0,-5.604788,1.642718,-2.922604|H,0,-3.972856,2.0 03889,-2.084024|H,0,-5.233909,2.638104,0.138644|H,0,-6.880398,2.268442 ,-0.666022|H,0,-6.375248,4.887801,-0.717714|H,0,-6.429794,4.190694,-2. 454224|H,0,-4.784195,4.549804,-1.642858|H,0,6.040436,0.333462,-1.16256 2|H,0,4.424884,0.589218,-2.11757|H,0,5.604853,-1.642611,-2.92252|H,0,3 .972759,-2.00357,-2.084166|H,0,5.23344,-2.638238,0.138584|H,0,6.880083 ,-2.26876,-0.665851|H,0,6.374479,-4.888045,-0.717857|H,0,6.429415,-4.1 90785,-2.454289|H,0,4.783632,-4.549675,-1.643203|H,0,6.040279,-0.33369 ,1.162812|H,0,4.424619,-0.589055,2.117734|H,0,5.604922,1.642608,2.9225 77|H,0,3.972926,2.003754,2.084124|H,0,5.23374,2.638188,-0.138575|H,0,6 .880323,2.268416,0.665848|H,0,6.375212,4.887791,0.717812|H,0,6.430055, 4.190532,2.454251|H,0,4.784319,4.549736,1.643205||Version=IA32W-G03Rev D.01|State=1-A|HF=-352.0669976|RMSD=5.935e-005|Thermal=0.|Dipole=-0.00 00078,0.0001606,0.0000072|PG=C01 [X(C18H36N2Ni1S4)]||@ IT IS A CAPITAL MISTAKE TO THEORIZE BEFORE ONE HAS DATA. INSENSIBLY ONE BEGINS TO TWIST FACTS TO SUIT THEORIES RATHER THAN THEORIES TO SUIT FACTS. -- SHERLOCK HOLMES Job cpu time: 0 days 0 hours 5 minutes 18.0 seconds. File lengths (MBytes): RWF= 25 Int= 0 D2E= 0 Chk= 8 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 26 19:30:39 2008.