Entering Link 1 = C:\G03W\l1.exe PID= 3860. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 E.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-G03RevE.01 11-Sep-2007 08-Feb-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\rks08\mod2\mini\pcl3nbo.chk ------------------------------------------------ # b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ------------------------------------------------ 1/38=1,57=2/1; 2/17=6,18=5,40=1/2; 3/5=6,6=3,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Pt 0.267 -1.09938 0.1603 P -1.95716 0.88408 -0.17684 P 2.01917 0.62665 -0.07103 Cl -3.37978 -0.64032 -1.381 Cl -3.38297 2.87992 -0.36366 Cl 1.95443 2.21329 -1.8654 Cl -2.54674 0.27493 2.07609 Cl 2.51422 2.06657 1.77239 Cl 4.18395 -0.30067 -0.42847 C -0.34131 -2.89707 -0.98207 H 0.55102 -3.51066 -1.19177 H -0.94361 -2.59773 -1.85579 C -0.93776 -2.92483 0.31301 H -2.00546 -2.6778 0.41863 H -0.51654 -3.58491 1.08896 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 78 0 0.266999 -1.099380 0.160298 2 15 0 -1.957155 0.884083 -0.176843 3 15 0 2.019169 0.626648 -0.071025 4 17 0 -3.379782 -0.640315 -1.381002 5 17 0 -3.382974 2.879916 -0.363662 6 17 0 1.954433 2.213292 -1.865403 7 17 0 -2.546742 0.274925 2.076090 8 17 0 2.514221 2.066568 1.772393 9 17 0 4.183954 -0.300673 -0.428470 10 6 0 -0.341312 -2.897069 -0.982071 11 1 0 0.551024 -3.510661 -1.191772 12 1 0 -0.943607 -2.597728 -1.855790 13 6 0 -0.937761 -2.924826 0.313013 14 1 0 -2.005464 -2.677801 0.418631 15 1 0 -0.516535 -3.584906 1.088962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Pt 0.000000 2 P 2.999108 0.000000 3 P 2.470381 3.986054 0.000000 4 Cl 3.985644 2.407832 5.698237 0.000000 5 Cl 5.425093 2.459921 5.860546 3.664289 0.000000 6 Cl 4.233756 4.463021 2.396127 6.068902 5.584579 7 Cl 3.670982 2.407155 5.057801 3.671935 3.665740 8 Cl 4.203818 5.019063 2.390949 7.211823 6.324648 9 Cl 4.040683 6.259408 2.382013 7.631040 8.208456 10 C 2.215115 4.190042 4.338025 3.805836 6.558025 11 H 2.779036 5.160893 4.530877 4.870927 7.549939 12 H 2.788409 3.996142 4.728639 3.160987 6.179121 13 C 2.192492 3.973275 4.637228 3.748619 6.334981 14 H 2.778891 3.611640 5.230374 3.046109 5.779077 15 H 2.766619 4.863076 5.050995 4.792653 7.219454 6 7 8 9 10 6 Cl 0.000000 7 Cl 6.289134 0.000000 8 Cl 3.683538 5.377319 0.000000 9 Cl 3.654526 7.204610 3.638081 0.000000 10 C 5.671553 4.927252 6.354434 5.246502 0.000000 11 H 5.931861 5.882664 6.614068 4.907630 1.103056 12 H 5.616462 5.126583 6.846601 5.797033 1.102610 13 C 6.285741 3.991950 6.241793 5.802408 1.426101 14 H 6.694803 3.429102 6.690984 6.684101 2.186195 15 H 6.960823 4.471516 6.449164 5.931558 2.189292 11 12 13 14 15 11 H 0.000000 12 H 1.873043 0.000000 13 C 2.196375 2.193338 0.000000 14 H 3.134116 2.511363 1.100984 0.000000 15 H 2.519314 3.135040 1.102376 1.867911 0.000000 Stoichiometry C2H4Cl6P2Pt Framework group C1[X(C2H4Cl6P2Pt)] Deg. of freedom 39 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 78 0 0.266999 -1.099380 0.160298 2 15 0 -1.957155 0.884083 -0.176843 3 15 0 2.019169 0.626648 -0.071025 4 17 0 -3.379782 -0.640315 -1.381002 5 17 0 -3.382974 2.879916 -0.363662 6 17 0 1.954433 2.213292 -1.865403 7 17 0 -2.546742 0.274925 2.076090 8 17 0 2.514221 2.066568 1.772393 9 17 0 4.183954 -0.300672 -0.428470 10 6 0 -0.341311 -2.897069 -0.982071 11 1 0 0.551025 -3.510661 -1.191772 12 1 0 -0.943607 -2.597728 -1.855790 13 6 0 -0.937760 -2.924826 0.313013 14 1 0 -2.005464 -2.677801 0.418631 15 1 0 -0.516534 -3.584906 1.088962 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3101886 0.1834817 0.1480351 Standard basis: LANL2DZ (5D, 7F) There are 112 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. 112 basis functions, 206 primitive gaussians, 114 cartesian basis functions 43 alpha electrons 43 beta electrons nuclear repulsion energy 463.9900460391 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1711 NPrTT= 6314 LenC2= 1686 LenP2D= 5204. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 112 RedAO= T NBF= 112 NBsUse= 112 1.00D-06 NBFU= 112 Defaulting to unpruned grid for atomic number 78. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.90D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Defaulting to unpruned grid for atomic number 78. 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) 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) 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. Defaulting to unpruned grid for atomic number 78. EnCoef did 100 forward-backward iterations EnCoef did 4 forward-backward iterations EnCoef did 2 forward-backward iterations EnCoef did 3 forward-backward iterations EnCoef did 5 forward-backward iterations EnCoef did 2 forward-backward iterations SCF Done: E(RB+HF-LYP) = -300.466914976 A.U. after 14 cycles Convg = 0.7283D-04 -V/T = 2.9516 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.27654 -10.26834 -3.96759 -2.20320 -2.17691 Alpha occ. eigenvalues -- -2.17153 -0.86307 -0.84422 -0.83610 -0.82950 Alpha occ. eigenvalues -- -0.82795 -0.81719 -0.79708 -0.67598 -0.65029 Alpha occ. eigenvalues -- -0.64829 -0.53198 -0.50002 -0.45362 -0.44341 Alpha occ. eigenvalues -- -0.44166 -0.42583 -0.42311 -0.41593 -0.39961 Alpha occ. eigenvalues -- -0.38732 -0.36073 -0.35935 -0.35743 -0.34825 Alpha occ. eigenvalues -- -0.34778 -0.34743 -0.34664 -0.34315 -0.33700 Alpha occ. eigenvalues -- -0.33628 -0.33427 -0.32152 -0.31935 -0.31910 Alpha occ. eigenvalues -- -0.30826 -0.30483 -0.29161 Alpha virt. eigenvalues -- -0.20325 -0.16972 -0.16538 -0.15830 -0.15057 Alpha virt. eigenvalues -- -0.14279 -0.08716 -0.01806 0.00578 0.01123 Alpha virt. eigenvalues -- 0.02313 0.08442 0.11971 0.13415 0.14515 Alpha virt. eigenvalues -- 0.17194 0.19691 0.20681 0.21640 0.26080 Alpha virt. eigenvalues -- 0.27218 0.29861 0.32170 0.32634 0.35755 Alpha virt. eigenvalues -- 0.37890 0.39322 0.41913 0.43458 0.45203 Alpha virt. eigenvalues -- 0.47611 0.49617 0.51630 0.54225 0.56877 Alpha virt. eigenvalues -- 0.64611 0.65656 0.66315 0.66866 0.67473 Alpha virt. eigenvalues -- 0.69268 0.69684 0.70958 0.71337 0.72128 Alpha virt. eigenvalues -- 0.72496 0.73316 0.73943 0.75037 0.77289 Alpha virt. eigenvalues -- 0.77812 0.78607 0.79403 0.80286 1.01015 Alpha virt. eigenvalues -- 1.03127 1.07028 1.10189 1.27831 1.31611 Alpha virt. eigenvalues -- 3.40492 5.52634 5.66831 5.82048 5.94329 Alpha virt. eigenvalues -- 6.21832 6.61471 13.07454 13.65289 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.27654 -10.26834 -3.96759 -2.20320 -2.17691 1 1 Pt 1S 0.00059 0.00037 0.99256 -0.00339 0.00079 2 2S 0.00053 0.00037 -0.01573 0.00132 0.00021 3 3S 0.00265 0.00333 -0.02174 0.00275 -0.00033 4 4PX -0.00008 -0.00023 0.00170 0.54387 0.70161 5 4PY -0.00032 -0.00036 0.00356 0.82851 -0.38573 6 4PZ -0.00022 0.00006 0.00071 0.10427 -0.59448 7 5PX -0.00108 -0.00220 0.00150 0.00714 0.00855 8 5PY -0.00294 -0.00291 0.00090 0.01007 -0.00336 9 5PZ -0.00189 0.00052 0.00088 0.00121 -0.00615 10 6PX -0.00048 0.00025 0.00264 -0.00136 -0.00092 11 6PY 0.00027 0.00055 0.00052 -0.00177 0.00065 12 6PZ 0.00051 -0.00058 0.00085 -0.00044 0.00065 13 7D 0 -0.00005 -0.00005 -0.00399 -0.00154 -0.00101 14 7D+1 0.00004 0.00003 -0.00020 0.00008 -0.00026 15 7D-1 0.00007 -0.00002 0.00152 0.00004 -0.00196 16 7D+2 -0.00006 -0.00004 -0.00223 -0.00030 0.00175 17 7D-2 0.00010 0.00008 0.00570 0.00265 0.00228 18 8D 0 0.00034 -0.00058 0.00664 -0.00110 0.00012 19 8D+1 0.00028 -0.00035 0.00042 -0.00034 -0.00042 20 8D-1 0.00104 -0.00045 -0.00043 -0.00006 -0.00052 21 8D+2 -0.00055 -0.00031 0.00272 -0.00063 0.00039 22 8D-2 -0.00013 0.00094 -0.00858 0.00188 -0.00008 23 2 P 1S 0.00009 0.00007 -0.00056 0.00004 -0.00019 24 2S -0.00032 -0.00027 0.00278 -0.00020 -0.00006 25 3PX 0.00002 0.00005 -0.00095 -0.00003 -0.00004 26 3PY -0.00001 0.00002 0.00079 -0.00008 -0.00006 27 3PZ -0.00002 -0.00006 0.00004 -0.00002 0.00011 28 4PX -0.00003 -0.00017 0.00353 0.00030 -0.00085 29 4PY 0.00009 0.00003 -0.00278 -0.00014 0.00136 30 4PZ 0.00006 0.00020 0.00004 0.00014 -0.00052 31 3 P 1S 0.00000 -0.00002 0.00027 0.00341 0.00106 32 2S 0.00075 0.00001 0.00839 -0.00102 -0.00006 33 3PX -0.00007 0.00008 -0.00115 -0.00418 -0.00099 34 3PY -0.00009 0.00010 -0.00153 -0.00385 -0.00162 35 3PZ -0.00006 -0.00010 0.00020 0.00060 -0.00019 36 4PX -0.00038 -0.00022 -0.00478 0.00234 0.00083 37 4PY -0.00037 -0.00035 -0.00229 0.00184 0.00007 38 4PZ 0.00021 0.00039 0.00080 0.00013 -0.00024 39 4 Cl 1S 0.00013 0.00012 -0.00045 0.00003 -0.00005 40 2S -0.00027 -0.00027 0.00156 -0.00015 0.00018 41 3PX 0.00005 0.00004 -0.00022 -0.00001 -0.00017 42 3PY -0.00004 -0.00004 0.00002 -0.00003 0.00006 43 3PZ 0.00001 0.00003 -0.00010 -0.00001 -0.00008 44 4PX -0.00016 -0.00015 0.00057 0.00009 0.00056 45 4PY 0.00013 0.00011 -0.00003 0.00019 -0.00024 46 4PZ -0.00004 -0.00009 0.00030 0.00008 0.00028 47 5 Cl 1S 0.00003 0.00003 -0.00030 -0.00002 0.00008 48 2S -0.00007 -0.00007 0.00155 0.00018 -0.00072 49 3PX 0.00001 0.00001 -0.00007 -0.00004 0.00008 50 3PY 0.00000 -0.00001 0.00024 0.00002 -0.00009 51 3PZ 0.00001 0.00001 -0.00004 0.00000 -0.00001 52 4PX -0.00002 -0.00002 0.00054 0.00013 -0.00045 53 4PY 0.00001 0.00002 -0.00116 -0.00013 0.00058 54 4PZ -0.00003 -0.00003 0.00014 0.00001 0.00000 55 6 Cl 1S -0.00002 0.00007 -0.00008 0.00004 0.00002 56 2S 0.00008 -0.00010 0.00009 -0.00018 -0.00011 57 3PX -0.00003 -0.00005 -0.00003 -0.00005 -0.00001 58 3PY 0.00000 -0.00002 0.00009 -0.00010 -0.00005 59 3PZ 0.00000 -0.00003 0.00004 0.00004 0.00000 60 4PX 0.00009 0.00013 0.00023 0.00003 -0.00002 61 4PY -0.00003 0.00000 -0.00010 0.00032 0.00019 62 4PZ 0.00002 0.00012 -0.00017 -0.00030 -0.00003 63 7 Cl 1S 0.00009 0.00013 -0.00048 0.00002 0.00000 64 2S -0.00030 -0.00033 0.00156 -0.00011 0.00045 65 3PX 0.00001 0.00005 -0.00020 0.00002 -0.00005 66 3PY 0.00002 -0.00005 0.00020 -0.00001 0.00003 67 3PZ 0.00003 -0.00006 0.00013 -0.00001 0.00000 68 4PX -0.00006 -0.00017 0.00044 -0.00006 0.00056 69 4PY -0.00001 0.00014 -0.00049 0.00002 -0.00027 70 4PZ -0.00004 0.00021 -0.00035 0.00001 -0.00042 71 8 Cl 1S 0.00006 0.00006 -0.00003 0.00006 -0.00002 72 2S -0.00015 -0.00018 -0.00022 -0.00040 0.00008 73 3PX -0.00005 -0.00002 0.00001 -0.00009 0.00005 74 3PY -0.00003 -0.00002 0.00006 -0.00016 0.00004 75 3PZ 0.00002 0.00000 0.00004 -0.00008 0.00003 76 4PX 0.00014 0.00007 0.00020 0.00022 -0.00020 77 4PY 0.00009 0.00009 0.00005 0.00059 -0.00015 78 4PZ -0.00003 0.00001 -0.00001 0.00055 -0.00015 79 9 Cl 1S -0.00003 0.00007 -0.00013 0.00006 0.00007 80 2S 0.00009 -0.00017 0.00049 -0.00041 -0.00047 81 3PX -0.00002 -0.00002 0.00018 -0.00017 -0.00018 82 3PY -0.00001 -0.00003 -0.00005 0.00000 -0.00003 83 3PZ 0.00001 0.00000 0.00003 0.00003 0.00002 84 4PX 0.00004 0.00006 -0.00055 0.00066 0.00082 85 4PY 0.00004 0.00009 0.00032 -0.00017 -0.00004 86 4PZ -0.00005 -0.00002 -0.00005 -0.00016 -0.00007 87 10 C 1S 0.99738 -0.02639 -0.00019 0.00208 -0.00114 88 2S 0.01610 -0.00083 0.00055 -0.00397 0.00103 89 3S -0.01773 0.00491 0.00142 -0.00040 0.00699 90 4PX 0.00008 0.00005 0.00056 -0.00183 0.00169 91 4PY 0.00033 -0.00003 0.00149 -0.00519 0.00299 92 4PZ 0.00036 -0.00016 0.00085 -0.00302 0.00176 93 5PX 0.00005 -0.00112 0.00096 -0.00071 -0.00092 94 5PY -0.00192 -0.00050 -0.00050 0.00160 0.00014 95 5PZ -0.00221 0.00242 0.00036 0.00129 0.00089 96 11 H 1S -0.00010 -0.00020 -0.00053 0.00006 -0.00053 97 2S 0.00223 0.00012 0.00185 0.00101 -0.00086 98 12 H 1S -0.00008 -0.00020 -0.00072 0.00012 -0.00022 99 2S 0.00231 0.00024 0.00352 0.00013 -0.00103 100 13 C 1S 0.02634 0.99738 -0.00032 0.00256 0.00032 101 2S 0.00000 0.01625 -0.00067 -0.00413 0.00001 102 3S 0.00417 -0.01840 0.01030 -0.00559 -0.00494 103 4PX -0.00006 0.00035 0.00135 -0.00425 -0.00020 104 4PY -0.00002 0.00028 0.00206 -0.00667 -0.00141 105 4PZ 0.00013 -0.00022 -0.00032 0.00034 -0.00005 106 5PX 0.00063 -0.00209 -0.00040 0.00149 0.00061 107 5PY -0.00005 -0.00175 0.00405 0.00033 -0.00035 108 5PZ -0.00258 0.00133 0.00036 0.00007 0.00154 109 14 H 1S -0.00018 -0.00007 -0.00096 0.00027 0.00037 110 2S 0.00001 0.00214 0.00104 0.00170 0.00156 111 15 H 1S -0.00023 -0.00011 -0.00092 0.00031 0.00016 112 2S 0.00054 0.00255 0.00260 0.00061 -0.00009 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -2.17153 -0.86307 -0.84422 -0.83610 -0.82950 1 1 Pt 1S 0.00019 -0.00041 -0.00079 -0.00829 -0.00014 2 2S 0.00014 0.01280 0.01703 0.04783 0.00045 3 3S -0.00025 -0.00955 -0.00124 0.01443 0.00208 4 4PX 0.45389 -0.00763 0.01134 0.02654 -0.00073 5 4PY -0.39785 -0.00569 0.01084 0.05659 0.00108 6 4PZ 0.79393 0.00213 0.00370 0.01536 0.00053 7 5PX 0.00549 0.00179 0.00475 -0.00352 -0.00524 8 5PY -0.00490 0.00521 -0.00078 -0.00521 -0.00525 9 5PZ 0.00858 0.00171 0.00000 -0.00188 -0.00045 10 6PX -0.00097 -0.01310 0.00579 -0.00132 -0.00048 11 6PY 0.00075 -0.01377 -0.00289 0.00167 0.00305 12 6PZ -0.00125 0.00100 0.00005 0.00097 0.00107 13 7D 0 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0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5PX 0.00001 -0.00001 0.00000 0.00000 -0.00001 107 5PY 0.00000 0.00003 0.00000 0.00000 0.00000 108 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 81 82 83 84 85 81 3PX 0.40106 82 3PY 0.00000 0.52992 83 3PZ 0.00000 0.00000 0.56091 84 4PX 0.25744 0.00000 0.00000 0.41625 85 4PY 0.00000 0.34233 0.00000 0.00000 0.54635 86 4PZ 0.00000 0.00000 0.36930 0.00000 0.00000 87 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 88 2S 0.00000 0.00000 0.00000 0.00000 0.00000 89 3S 0.00000 0.00000 0.00000 -0.00004 0.00000 90 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 91 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5PX 0.00000 -0.00001 0.00000 0.00003 -0.00012 94 5PY -0.00001 0.00000 0.00000 -0.00014 0.00000 95 5PZ 0.00000 0.00000 0.00000 -0.00002 0.00000 96 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 97 2S 0.00000 0.00000 0.00000 0.00000 0.00000 98 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 99 2S 0.00000 0.00000 0.00000 0.00000 0.00000 100 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 101 2S 0.00000 0.00000 0.00000 0.00000 0.00000 102 3S 0.00000 0.00000 0.00000 0.00000 0.00000 103 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 104 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 5PX 0.00000 0.00000 0.00000 -0.00005 0.00000 107 5PY 0.00000 0.00000 0.00000 0.00003 0.00000 108 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 110 2S 0.00000 0.00000 0.00000 0.00000 0.00000 111 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 112 2S 0.00000 0.00000 0.00000 0.00000 0.00000 86 87 88 89 90 86 4PZ 0.59919 87 10 C 1S 0.00000 2.07885 88 2S 0.00000 -0.03711 0.37084 89 3S 0.00000 -0.03465 0.25264 0.33227 90 4PX 0.00000 0.00000 0.00000 0.00000 0.57475 91 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 92 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 93 5PX -0.00001 0.00000 0.00000 0.00000 0.08385 94 5PY 0.00000 0.00000 0.00000 0.00000 0.00000 95 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 11 H 1S 0.00000 -0.00202 0.03481 0.04262 0.08785 97 2S 0.00000 -0.00085 0.01422 0.01371 0.04132 98 12 H 1S 0.00000 -0.00204 0.03524 0.04590 0.03955 99 2S 0.00000 -0.00089 0.01524 0.01454 0.01910 100 13 C 1S 0.00000 0.00000 -0.00054 0.00089 -0.00088 101 2S 0.00000 -0.00053 0.01024 -0.00589 0.01069 102 3S 0.00000 0.00071 -0.00312 -0.04253 0.00853 103 4PX 0.00000 -0.00089 0.00996 0.00569 -0.00111 104 4PY 0.00000 0.00000 -0.00002 -0.00012 -0.00049 105 4PZ 0.00000 -0.00423 0.05019 0.03745 0.04259 106 5PX 0.00000 0.00004 -0.00023 0.00020 -0.00821 107 5PY 0.00000 0.00000 0.00003 -0.00005 -0.00019 108 5PZ 0.00000 0.00090 -0.00228 -0.00888 0.00393 109 14 H 1S 0.00000 0.00000 -0.00018 -0.00266 -0.00090 110 2S 0.00000 0.00012 -0.00220 -0.00408 -0.00362 111 15 H 1S 0.00000 0.00000 -0.00018 -0.00265 0.00003 112 2S 0.00000 0.00014 -0.00228 -0.00598 0.00006 91 92 93 94 95 91 4PY 0.46823 92 4PZ 0.00000 0.57125 93 5PX 0.00000 0.00000 0.05935 94 5PY 0.07528 0.00000 0.00000 0.05885 95 5PZ 0.00000 0.05154 0.00000 0.00000 0.03004 96 11 H 1S 0.03901 0.00394 0.02508 0.01211 -0.00088 97 2S 0.02433 0.00291 0.01628 0.01151 -0.00028 98 12 H 1S 0.01103 0.08064 0.01449 0.00387 0.01932 99 2S 0.00227 0.04125 0.01136 0.00055 0.01535 100 13 C 1S 0.00000 -0.00414 0.00029 0.00001 0.00077 101 2S 0.00006 0.04787 -0.00134 0.00000 -0.00224 102 3S 0.00010 0.03069 -0.00192 -0.00005 -0.00958 103 4PX -0.00032 0.03294 -0.00790 -0.00014 0.00034 104 4PY 0.03570 0.00014 -0.00021 0.01337 -0.00002 105 4PZ 0.00092 0.08813 0.00408 0.00030 0.00142 106 5PX -0.00012 0.00086 -0.01686 -0.00015 -0.00243 107 5PY 0.01311 0.00005 -0.00016 0.00420 0.00006 108 5PZ 0.00034 0.00115 -0.00080 0.00021 -0.00255 109 14 H 1S -0.00006 -0.00058 -0.00744 -0.00046 -0.00003 110 2S -0.00047 -0.00349 -0.00647 -0.00066 0.00079 111 15 H 1S -0.00009 -0.00150 0.00047 -0.00155 -0.00616 112 2S -0.00003 -0.00871 0.00051 -0.00045 -0.00639 96 97 98 99 100 96 11 H 1S 0.20563 97 2S 0.07576 0.07468 98 12 H 1S -0.00039 -0.00362 0.20463 99 2S -0.00289 -0.00489 0.07004 0.06640 100 13 C 1S 0.00000 0.00013 0.00000 0.00013 2.07864 101 2S -0.00017 -0.00232 -0.00017 -0.00209 -0.03660 102 3S -0.00234 -0.00378 -0.00214 -0.00411 -0.03524 103 4PX -0.00092 -0.00475 0.00000 0.00000 0.00000 104 4PY -0.00009 0.00001 -0.00009 -0.00063 0.00000 105 4PZ -0.00056 -0.00344 -0.00146 -0.00726 0.00000 106 5PX -0.00564 -0.00543 -0.00002 -0.00001 0.00000 107 5PY -0.00139 -0.00091 -0.00056 -0.00069 0.00000 108 5PZ 0.00004 0.00093 -0.00614 -0.00412 0.00000 109 14 H 1S 0.00000 0.00011 -0.00001 -0.00038 -0.00206 110 2S 0.00012 0.00095 -0.00041 -0.00071 -0.00080 111 15 H 1S -0.00001 -0.00040 0.00000 0.00012 -0.00202 112 2S -0.00039 -0.00106 0.00012 0.00114 -0.00082 101 102 103 104 105 101 2S 0.36416 102 3S 0.25545 0.33986 103 4PX 0.00000 0.00000 0.57506 104 4PY 0.00000 0.00000 0.00000 0.48828 105 4PZ 0.00000 0.00000 0.00000 0.00000 0.56681 106 5PX 0.00000 0.00000 0.09261 0.00000 0.00000 107 5PY 0.00000 0.00000 0.00000 0.08105 0.00000 108 5PZ 0.00000 0.00000 0.00000 0.00000 0.04665 109 14 H 1S 0.03523 0.04736 0.12207 0.00794 0.00107 110 2S 0.01332 0.01776 0.05735 0.00100 0.00064 111 15 H 1S 0.03447 0.04352 0.02107 0.04489 0.06435 112 2S 0.01441 0.01496 0.00734 0.02620 0.03255 106 107 108 109 110 106 5PX 0.07881 107 5PY 0.00000 0.05961 108 5PZ 0.00000 0.00000 0.02796 109 14 H 1S 0.03879 0.00337 -0.00068 0.20433 110 2S 0.02858 0.00104 -0.00052 0.06516 0.05511 111 15 H 1S 0.01000 0.01425 0.01429 -0.00039 -0.00261 112 2S 0.00490 0.01237 0.00934 -0.00291 -0.00323 111 112 111 15 H 1S 0.20546 112 2S 0.07323 0.07130 Gross orbital populations: 1 1 1 Pt 1S 1.98489 2 2S 0.28827 3 3S 0.38948 4 4PX 1.99631 5 4PY 1.99772 6 4PZ 1.99496 7 5PX 0.05077 8 5PY 0.10774 9 5PZ 0.02833 10 6PX -0.00468 11 6PY -0.00260 12 6PZ 0.01878 13 7D 0 1.63789 14 7D+1 1.64406 15 7D-1 1.51796 16 7D+2 1.55456 17 7D-2 1.46312 18 8D 0 0.26200 19 8D+1 0.27630 20 8D-1 0.26123 21 8D+2 0.29029 22 8D-2 0.26919 23 2 P 1S 0.99058 24 2S 1.01587 25 3PX 0.46059 26 3PY 0.40561 27 3PZ 0.39006 28 4PX 0.45897 29 4PY 0.41235 30 4PZ 0.34444 31 3 P 1S 0.93743 32 2S 0.97397 33 3PX 0.49241 34 3PY 0.46986 35 3PZ 0.42445 36 4PX 0.44711 37 4PY 0.44800 38 4PZ 0.39418 39 4 Cl 1S 1.18343 40 2S 0.80911 41 3PX 0.84287 42 3PY 0.82240 43 3PZ 0.85618 44 4PX 0.90737 45 4PY 0.87732 46 4PZ 0.92292 47 5 Cl 1S 1.18313 48 2S 0.80461 49 3PX 0.84240 50 3PY 0.74457 51 3PZ 0.92588 52 4PX 0.91488 53 4PY 0.79763 54 4PZ 1.00530 55 6 Cl 1S 1.18595 56 2S 0.80737 57 3PX 0.94120 58 3PY 0.81208 59 3PZ 0.76154 60 4PX 0.98960 61 4PY 0.85829 62 4PZ 0.79786 63 7 Cl 1S 1.18439 64 2S 0.80841 65 3PX 0.91736 66 3PY 0.91788 67 3PZ 0.68276 68 4PX 0.98048 69 4PY 0.97814 70 4PZ 0.73173 71 8 Cl 1S 1.18614 72 2S 0.80751 73 3PX 0.93348 74 3PY 0.83688 75 3PZ 0.74764 76 4PX 0.98225 77 4PY 0.88369 78 4PZ 0.77513 79 9 Cl 1S 1.18617 80 2S 0.80712 81 3PX 0.69353 82 3PY 0.88723 83 3PZ 0.93692 84 4PX 0.73230 85 4PY 0.92008 86 4PZ 0.98529 87 10 C 1S 1.99822 88 2S 0.74529 89 3S 0.64087 90 4PX 0.90955 91 4PY 0.74080 92 4PZ 0.92695 93 5PX 0.17749 94 5PY 0.21520 95 5PZ 0.07339 96 11 H 1S 0.50795 97 2S 0.23154 98 12 H 1S 0.50568 99 2S 0.21988 100 13 C 1S 1.99821 101 2S 0.73872 102 3S 0.64840 103 4PX 0.92141 104 4PY 0.77004 105 4PZ 0.91276 106 5PX 0.20606 107 5PY 0.20742 108 5PZ 0.06781 109 14 H 1S 0.50502 110 2S 0.20741 111 15 H 1S 0.50759 112 2S 0.22751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Pt 17.859613 -0.034603 0.084066 0.000852 0.002575 -0.015203 2 P -0.034603 4.200467 -0.006933 0.109562 0.110336 0.001229 3 P 0.084066 -0.006933 4.100165 0.000069 0.000024 0.137083 4 Cl 0.000852 0.109562 0.000069 7.131924 -0.012373 0.000000 5 Cl 0.002575 0.110336 0.000024 -0.012373 7.129785 -0.000005 6 Cl -0.015203 0.001229 0.137083 0.000000 -0.000005 7.062816 7 Cl 0.009947 0.102423 0.000037 -0.012723 -0.011968 0.000001 8 Cl -0.010814 0.000158 0.137256 0.000000 0.000000 -0.015322 9 Cl -0.019066 0.000020 0.141838 0.000000 0.000000 -0.016622 10 C 0.111568 0.000086 0.000485 -0.004501 0.000010 -0.000107 11 H -0.014785 0.000027 -0.000200 0.000057 0.000000 0.000000 12 H -0.014864 -0.000305 -0.000065 0.004201 0.000000 0.000004 13 C 0.086799 -0.003710 -0.006549 0.002052 0.000012 0.000013 14 H -0.009588 -0.000298 0.000070 0.002358 0.000001 0.000000 15 H -0.009937 0.000011 0.000063 0.000121 0.000000 0.000000 7 8 9 10 11 12 1 Pt 0.009947 -0.010814 -0.019066 0.111568 -0.014785 -0.014864 2 P 0.102423 0.000158 0.000020 0.000086 0.000027 -0.000305 3 P 0.000037 0.137256 0.141838 0.000485 -0.000200 -0.000065 4 Cl -0.012723 0.000000 0.000000 -0.004501 0.000057 0.004201 5 Cl -0.011968 0.000000 0.000000 0.000010 0.000000 0.000000 6 Cl 0.000001 -0.015322 -0.016622 -0.000107 0.000000 0.000004 7 Cl 7.113490 -0.000017 0.000000 -0.000234 0.000000 0.000007 8 Cl -0.000017 7.058779 -0.017334 -0.000012 0.000000 0.000000 9 Cl 0.000000 -0.017334 7.060157 -0.000339 0.000008 0.000001 10 C -0.000234 -0.000012 -0.000339 5.327538 0.365688 0.366772 11 H 0.000000 0.000000 0.000008 0.365688 0.431819 -0.011798 12 H 0.000007 0.000000 0.000001 0.366772 -0.011798 0.411104 13 C -0.000346 0.000035 -0.000027 0.327979 -0.030641 -0.029359 14 H 0.000580 0.000000 0.000000 -0.032405 0.001174 -0.001516 15 H -0.000054 0.000000 0.000000 -0.034770 -0.001857 0.001373 13 14 15 1 Pt 0.086799 -0.009588 -0.009937 2 P -0.003710 -0.000298 0.000011 3 P -0.006549 0.000070 0.000063 4 Cl 0.002052 0.002358 0.000121 5 Cl 0.000012 0.000001 0.000000 6 Cl 0.000013 0.000000 0.000000 7 Cl -0.000346 0.000580 -0.000054 8 Cl 0.000035 0.000000 0.000000 9 Cl -0.000027 0.000000 0.000000 10 C 0.327979 -0.032405 -0.034770 11 H -0.030641 0.001174 -0.001857 12 H -0.029359 -0.001516 0.001373 13 C 5.387027 0.371454 0.366096 14 H 0.371454 0.389755 -0.009152 15 H 0.366096 -0.009152 0.423204 Mulliken atomic charges: 1 1 Pt -0.026560 2 P 0.521530 3 P 0.412592 4 Cl -0.221597 5 Cl -0.218398 6 Cl -0.153886 7 Cl -0.201144 8 Cl -0.152730 9 Cl -0.148636 10 C -0.427759 11 H 0.260508 12 H 0.274445 13 C -0.470836 14 H 0.287568 15 H 0.264902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Pt -0.026560 2 P 0.521530 3 P 0.412592 4 Cl -0.221597 5 Cl -0.218398 6 Cl -0.153886 7 Cl -0.201144 8 Cl -0.152730 9 Cl -0.148636 10 C 0.107194 11 H 0.000000 12 H 0.000000 13 C 0.081635 14 H 0.000000 15 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3360.4496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5593 Y= -5.3488 Z= -0.5485 Tot= 5.5984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -159.3420 YY= -131.8502 ZZ= -139.8329 XY= 3.8944 XZ= 0.3192 YZ= 0.8733 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6670 YY= 11.8248 ZZ= 3.8421 XY= 3.8944 XZ= 0.3192 YZ= 0.8733 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 56.1546 YYY= -165.0823 ZZZ= 12.7870 XYY= 18.0883 XXY= -63.7339 XXZ= 12.0337 XZZ= 13.7638 YZZ= -45.3336 YYZ= 6.2560 XYZ= 1.6007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5306.0694 YYYY= -2347.2655 ZZZZ= -1171.8886 XXXY= 20.3699 XXXZ= -19.5169 YYYX= 4.0764 YYYZ= -12.4884 ZZZX= 14.7163 ZZZY= -16.6310 XXYY= -1305.3126 XXZZ= -1073.3013 YYZZ= -575.8683 XXYZ= -6.0655 YYXZ= -9.9291 ZZXY= -12.0542 N-N= 4.639900460391D+02 E-N=-1.559469932593D+03 KE= 1.539605325235D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.27654 15.96659 2 (A)--O -10.26834 15.96616 3 (A)--O -3.96759 1.65748 4 (A)--O -2.20320 2.30961 5 (A)--O -2.17691 2.31414 6 (A)--O -2.17153 2.31458 7 (A)--O -0.86307 0.44240 8 (A)--O -0.84422 0.50623 9 (A)--O -0.83610 1.41790 10 (A)--O -0.82950 0.55090 11 (A)--O -0.82795 0.54974 12 (A)--O -0.81719 0.55318 13 (A)--O -0.79708 0.54186 14 (A)--O -0.67598 0.53491 15 (A)--O -0.65029 0.50984 16 (A)--O -0.64829 1.31590 17 (A)--O -0.53198 0.94479 18 (A)--O -0.50002 1.17347 19 (A)--O -0.45362 0.88544 20 (A)--O -0.44341 0.73237 21 (A)--O -0.44166 0.73206 22 (A)--O -0.42583 0.90911 23 (A)--O -0.42311 0.81850 24 (A)--O -0.41593 0.78241 25 (A)--O -0.39961 0.74033 26 (A)--O -0.38732 1.20920 27 (A)--O -0.36073 0.91514 28 (A)--O -0.35935 0.86735 29 (A)--O -0.35743 1.21148 30 (A)--O -0.34825 0.92900 31 (A)--O -0.34778 0.89242 32 (A)--O -0.34743 0.92814 33 (A)--O -0.34664 0.89105 34 (A)--O -0.34315 0.92525 35 (A)--O -0.33700 0.98940 36 (A)--O -0.33628 1.16402 37 (A)--O -0.33427 1.55499 38 (A)--O -0.32152 1.37188 39 (A)--O -0.31935 1.15726 40 (A)--O -0.31910 1.04925 41 (A)--O -0.30826 1.95073 42 (A)--O -0.30483 2.16464 43 (A)--O -0.29161 1.63917 44 (A)--V -0.20325 1.03809 45 (A)--V -0.16972 1.04647 46 (A)--V -0.16538 0.99595 47 (A)--V -0.15830 0.97165 48 (A)--V -0.15057 0.96935 49 (A)--V -0.14279 1.15439 50 (A)--V -0.08716 1.30940 51 (A)--V -0.01806 1.17548 52 (A)--V 0.00578 0.51111 53 (A)--V 0.01123 0.58362 54 (A)--V 0.02313 0.41383 55 (A)--V 0.08442 0.76689 56 (A)--V 0.11971 1.07995 57 (A)--V 0.13415 0.80973 58 (A)--V 0.14515 0.84967 59 (A)--V 0.17194 1.11353 60 (A)--V 0.19691 0.79501 61 (A)--V 0.20681 0.84477 62 (A)--V 0.21640 1.09378 63 (A)--V 0.26080 1.59503 64 (A)--V 0.27218 1.37164 65 (A)--V 0.29861 1.07886 66 (A)--V 0.32170 1.42366 67 (A)--V 0.32634 1.37812 68 (A)--V 0.35755 1.24251 69 (A)--V 0.37890 1.27782 70 (A)--V 0.39322 1.36644 71 (A)--V 0.41913 1.18038 72 (A)--V 0.43458 1.33656 73 (A)--V 0.45203 1.43404 74 (A)--V 0.47611 1.41914 75 (A)--V 0.49617 1.31470 76 (A)--V 0.51630 1.76077 77 (A)--V 0.54225 2.05780 78 (A)--V 0.56877 1.62749 79 (A)--V 0.64611 1.69422 80 (A)--V 0.65656 1.59921 81 (A)--V 0.66315 1.66679 82 (A)--V 0.66866 1.63502 83 (A)--V 0.67473 1.66202 84 (A)--V 0.69268 1.65779 85 (A)--V 0.69684 1.64945 86 (A)--V 0.70958 1.66979 87 (A)--V 0.71337 1.68149 88 (A)--V 0.72128 1.67724 89 (A)--V 0.72496 1.67881 90 (A)--V 0.73316 1.71567 91 (A)--V 0.73943 1.67308 92 (A)--V 0.75037 1.72043 93 (A)--V 0.77289 1.76468 94 (A)--V 0.77812 1.72873 95 (A)--V 0.78607 1.74054 96 (A)--V 0.79403 1.74510 97 (A)--V 0.80286 1.77681 98 (A)--V 1.01015 2.61232 99 (A)--V 1.03127 2.44824 100 (A)--V 1.07028 2.37328 101 (A)--V 1.10189 2.50440 102 (A)--V 1.27831 2.85144 103 (A)--V 1.31611 2.38403 104 (A)--V 3.40492 1.81765 105 (A)--V 5.52634 2.40684 106 (A)--V 5.66831 2.42913 107 (A)--V 5.82048 2.46932 108 (A)--V 5.94329 2.49414 109 (A)--V 6.21832 2.50020 110 (A)--V 6.61471 2.60591 111 (A)--V 13.07454 3.31882 112 (A)--V 13.65289 3.35403 Total kinetic energy from orbitals= 1.539605325236D+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: Title Card Required Storage needed: 38434 in NPA, 50759 in NBO ( 6290748 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Pt 1 S Cor( 5S) 1.99683 -3.90522 2 Pt 1 S Val( 6S) 0.56786 -0.11429 3 Pt 1 S Ryd( 7S) 0.00076 3.11119 4 Pt 1 px Cor( 5p) 1.99653 -2.17343 5 Pt 1 px Val( 6p) 0.06326 0.10256 6 Pt 1 px Ryd( 7p) 0.00162 0.50154 7 Pt 1 py Cor( 5p) 1.99629 -2.17792 8 Pt 1 py Val( 6p) 0.06908 0.12358 9 Pt 1 py Ryd( 7p) 0.00210 0.57086 10 Pt 1 pz Cor( 5p) 1.99643 -2.16855 11 Pt 1 pz Val( 6p) 0.02360 0.01016 12 Pt 1 pz Ryd( 7p) 0.00071 0.38589 13 Pt 1 dxy Val( 5d) 1.76814 -0.32956 14 Pt 1 dxy Ryd( 6d) 0.00238 0.86973 15 Pt 1 dxz Val( 5d) 1.92519 -0.31363 16 Pt 1 dxz Ryd( 6d) 0.00112 0.44192 17 Pt 1 dyz Val( 5d) 1.79695 -0.31615 18 Pt 1 dyz Ryd( 6d) 0.00117 0.46172 19 Pt 1 dx2y2 Val( 5d) 1.85551 -0.33016 20 Pt 1 dx2y2 Ryd( 6d) 0.00151 0.46195 21 Pt 1 dz2 Val( 5d) 1.91326 -0.31386 22 Pt 1 dz2 Ryd( 6d) 0.00216 0.64466 23 P 2 S Val( 3S) 1.89937 -0.62035 24 P 2 S Ryd( 4S) 0.00123 11.47607 25 P 2 px Val( 3p) 0.92705 -0.27198 26 P 2 px Ryd( 4p) 0.00357 0.54269 27 P 2 py Val( 3p) 0.79788 -0.26391 28 P 2 py Ryd( 4p) 0.00380 0.52709 29 P 2 pz Val( 3p) 0.73414 -0.25858 30 P 2 pz Ryd( 4p) 0.00390 0.48264 31 P 3 S Val( 3S) 1.75501 -0.62123 32 P 3 S Ryd( 4S) 0.00065 11.53878 33 P 3 px Val( 3p) 0.95023 -0.29779 34 P 3 px Ryd( 4p) 0.00560 0.54250 35 P 3 py Val( 3p) 0.90733 -0.29486 36 P 3 py Ryd( 4p) 0.00611 0.54403 37 P 3 pz Val( 3p) 0.80428 -0.27935 38 P 3 pz Ryd( 4p) 0.00420 0.53908 39 Cl 4 S Val( 3S) 1.95852 -0.78554 40 Cl 4 S Ryd( 4S) 0.00025 6.18116 41 Cl 4 px Val( 3p) 1.77053 -0.33780 42 Cl 4 px Ryd( 4p) 0.00030 0.81732 43 Cl 4 py Val( 3p) 1.72724 -0.33801 44 Cl 4 py Ryd( 4p) 0.00017 0.79660 45 Cl 4 pz Val( 3p) 1.79683 -0.33870 46 Cl 4 pz Ryd( 4p) 0.00015 0.79133 47 Cl 5 S Val( 3S) 1.96651 -0.76491 48 Cl 5 S Ryd( 4S) 0.00020 5.97531 49 Cl 5 px Val( 3p) 1.77018 -0.31609 50 Cl 5 px Ryd( 4p) 0.00021 0.75913 51 Cl 5 py Val( 3p) 1.57551 -0.31352 52 Cl 5 py Ryd( 4p) 0.00027 0.86822 53 Cl 5 pz Val( 3p) 1.93628 -0.31839 54 Cl 5 pz Ryd( 4p) 0.00007 0.70915 55 Cl 6 S Val( 3S) 1.95791 -0.79260 56 Cl 6 S Ryd( 4S) 0.00023 6.04198 57 Cl 6 px Val( 3p) 1.94538 -0.34905 58 Cl 6 px Ryd( 4p) 0.00012 0.70165 59 Cl 6 py Val( 3p) 1.69000 -0.34433 60 Cl 6 py Ryd( 4p) 0.00033 0.78793 61 Cl 6 pz Val( 3p) 1.59064 -0.34300 62 Cl 6 pz Ryd( 4p) 0.00029 0.81451 63 Cl 7 S Val( 3S) 1.95689 -0.78363 64 Cl 7 S Ryd( 4S) 0.00025 6.23852 65 Cl 7 px Val( 3p) 1.90950 -0.33836 66 Cl 7 px Ryd( 4p) 0.00016 0.75518 67 Cl 7 py Val( 3p) 1.90855 -0.33840 68 Cl 7 py Ryd( 4p) 0.00012 0.74550 69 Cl 7 pz Val( 3p) 1.45515 -0.33273 70 Cl 7 pz Ryd( 4p) 0.00036 0.90069 71 Cl 8 S Val( 3S) 1.95710 -0.79334 72 Cl 8 S Ryd( 4S) 0.00024 6.11414 73 Cl 8 px Val( 3p) 1.92770 -0.34937 74 Cl 8 px Ryd( 4p) 0.00016 0.70590 75 Cl 8 py Val( 3p) 1.73814 -0.34612 76 Cl 8 py Ryd( 4p) 0.00032 0.77346 77 Cl 8 pz Val( 3p) 1.56050 -0.34310 78 Cl 8 pz Ryd( 4p) 0.00029 0.82493 79 Cl 9 S Val( 3S) 1.95575 -0.79452 80 Cl 9 S Ryd( 4S) 0.00028 6.10842 81 Cl 9 px Val( 3p) 1.45824 -0.34318 82 Cl 9 px Ryd( 4p) 0.00059 0.87252 83 Cl 9 py Val( 3p) 1.83254 -0.34906 84 Cl 9 py Ryd( 4p) 0.00013 0.74439 85 Cl 9 pz Val( 3p) 1.93115 -0.35076 86 Cl 9 pz Ryd( 4p) 0.00010 0.70135 87 C 10 S Cor( 1S) 1.99930 -10.15439 88 C 10 S Val( 2S) 1.12096 -0.36036 89 C 10 S Ryd( 3S) 0.00224 0.88233 90 C 10 px Val( 2p) 1.16200 -0.13636 91 C 10 px Ryd( 3p) 0.00446 0.35767 92 C 10 py Val( 2p) 1.01174 -0.18430 93 C 10 py Ryd( 3p) 0.00521 0.32193 94 C 10 pz Val( 2p) 1.13161 -0.13478 95 C 10 pz Ryd( 3p) 0.00546 0.26480 96 H 11 S Val( 1S) 0.75279 0.04868 97 H 11 S Ryd( 2S) 0.00101 0.87023 98 H 12 S Val( 1S) 0.74403 0.05693 99 H 12 S Ryd( 2S) 0.00134 0.87535 100 C 13 S Cor( 1S) 1.99928 -10.14549 101 C 13 S Val( 2S) 1.12046 -0.35739 102 C 13 S Ryd( 3S) 0.00262 0.90329 103 C 13 px Val( 2p) 1.18684 -0.13554 104 C 13 px Ryd( 3p) 0.00628 0.33380 105 C 13 py Val( 2p) 1.05319 -0.18371 106 C 13 py Ryd( 3p) 0.00540 0.32927 107 C 13 pz Val( 2p) 1.11615 -0.13382 108 C 13 pz Ryd( 3p) 0.00445 0.29470 109 H 14 S Val( 1S) 0.74049 0.06109 110 H 14 S Ryd( 2S) 0.00131 0.88060 111 H 15 S Val( 1S) 0.75135 0.05153 112 H 15 S Ryd( 2S) 0.00089 0.87379 [140 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Pt 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Pt 1 0.01754 67.98609 9.98286 0.01351 77.98246 P 2 0.62906 10.00000 4.35845 0.01249 14.37094 P 3 0.56658 10.00000 4.41686 0.01657 14.43342 Cl 4 -0.25400 10.00000 7.25312 0.00088 17.25400 Cl 5 -0.24921 10.00000 7.24848 0.00074 17.24921 Cl 6 -0.18490 10.00000 7.18393 0.00097 17.18490 Cl 7 -0.23098 10.00000 7.23009 0.00089 17.23098 Cl 8 -0.18445 10.00000 7.18345 0.00101 17.18445 Cl 9 -0.17878 10.00000 7.17768 0.00110 17.17878 C 10 -0.44298 1.99930 4.42631 0.01737 6.44298 H 11 0.24620 0.00000 0.75279 0.00101 0.75380 H 12 0.25463 0.00000 0.74403 0.00134 0.74537 C 13 -0.49467 1.99928 4.47664 0.01875 6.49467 H 14 0.25820 0.00000 0.74049 0.00131 0.74180 H 15 0.24776 0.00000 0.75135 0.00089 0.75224 ======================================================================= * Total * 0.00000 151.98467 73.92651 0.08882 226.00000 Natural Population -------------------------------------------------------- Effective Core 140.00000 Core 11.98467 ( 99.8723% of 12) Valence 73.92651 ( 99.9007% of 74) Natural Minimal Basis 225.91118 ( 99.9607% of 226) Natural Rydberg Basis 0.08882 ( 0.0393% of 226) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Pt 1 [core]6S( 0.57)5d( 9.26)6p( 0.16)6d( 0.01) P 2 [core]3S( 1.90)3p( 2.46)4p( 0.01) P 3 [core]3S( 1.76)3p( 2.66)4p( 0.02) Cl 4 [core]3S( 1.96)3p( 5.29) Cl 5 [core]3S( 1.97)3p( 5.28) Cl 6 [core]3S( 1.96)3p( 5.23) Cl 7 [core]3S( 1.96)3p( 5.27) Cl 8 [core]3S( 1.96)3p( 5.23) Cl 9 [core]3S( 1.96)3p( 5.22) C 10 [core]2S( 1.12)2p( 3.31)3p( 0.02) H 11 1S( 0.75) H 12 1S( 0.74) C 13 [core]2S( 1.12)2p( 3.36)3p( 0.02) H 14 1S( 0.74) H 15 1S( 0.75) 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) 1.90 222.55069 3.44931 6 15 0 22 8 10 0.84 2(2) 1.90 222.37796 3.62204 6 15 0 22 7 10 0.54 3(3) 1.90 222.37796 3.62204 6 15 0 22 7 10 0.54 4(4) 1.90 222.55069 3.44931 6 15 0 22 8 10 0.84 5(5) 1.90 222.37796 3.62204 6 15 0 22 7 10 0.54 6(6) 1.90 222.37796 3.62204 6 15 0 22 7 10 0.54 7(7) 1.90 222.55069 3.44931 6 15 0 22 8 10 0.84 8(8) 1.90 222.37796 3.62204 6 15 0 22 7 10 0.54 9(9) 1.90 222.37796 3.62204 6 15 0 22 7 10 0.54 10(1) 1.80 223.43799 2.56201 6 12 0 25 1 8 0.60 11(2) 1.80 223.43799 2.56201 6 12 0 25 1 8 0.60 12(1) 1.70 223.19208 2.80792 6 11 0 26 1 8 0.60 13(2) 1.70 223.19208 2.80792 6 11 0 26 1 8 0.60 14(1) 1.60 223.87258 2.12742 6 12 0 25 0 8 0.60 15(2) 1.60 223.87258 2.12742 6 12 0 25 0 8 0.60 16(1) 1.50 223.87258 2.12742 6 12 0 25 0 8 0.60 17(2) 1.50 223.87258 2.12742 6 12 0 25 0 8 0.60 18(1) 1.60 223.87258 2.12742 6 12 0 25 0 8 0.60 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Pt 1 -------------------------------------------------------- Effective Core 140.00000 Core 11.98417 ( 99.868% of 12) Valence Lewis 71.88841 ( 97.147% of 74) ================== ============================ Total Lewis 223.87258 ( 99.059% of 226) ----------------------------------------------------- Valence non-Lewis 2.06193 ( 0.912% of 226) Rydberg non-Lewis 0.06548 ( 0.029% of 226) ================== ============================ Total non-Lewis 2.12742 ( 0.941% of 226) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99566) BD ( 1) P 2 -Cl 4 ( 33.96%) 0.5828* P 2 s( 2.23%)p43.94( 97.77%) -0.1476 -0.0212 0.6470 0.0135 0.6069 0.0086 0.4364 0.0135 ( 66.04%) 0.8126*Cl 4 s( 5.53%)p17.09( 94.47%) -0.2351 0.0057 -0.5582 -0.0002 -0.6172 -0.0037 -0.5022 -0.0018 2. (1.99026) BD ( 1) P 2 -Cl 5 ( 35.60%) 0.5967* P 2 s( 1.08%)p91.83( 98.92%) -0.1027 -0.0147 0.6495 -0.0078 -0.7517 -0.0022 0.0472 0.0000 ( 64.40%) 0.8025*Cl 5 s( 4.73%)p20.13( 95.27%) -0.2175 0.0046 -0.5477 -0.0019 0.8039 0.0041 -0.0799 -0.0005 3. (1.99652) BD ( 1) P 2 -Cl 7 ( 33.93%) 0.5825* P 2 s( 2.20%)p44.46( 97.80%) -0.1468 -0.0211 0.3336 0.0095 0.2524 -0.0013 -0.8958 -0.0234 ( 66.07%) 0.8128*Cl 7 s( 5.43%)p17.40( 94.57%) -0.2331 0.0051 -0.2116 0.0024 -0.2427 -0.0024 0.9176 0.0025 4. (1.96917) BD ( 1) P 3 -Cl 6 ( 38.00%) 0.6165* P 3 s( 2.89%)p33.55( 97.11%) 0.1699 0.0087 0.0693 -0.0069 0.6907 0.0049 -0.6993 -0.0120 ( 62.00%) 0.7874*Cl 6 s( 5.02%)p18.93( 94.98%) 0.2239 -0.0050 0.0639 0.0024 -0.6303 -0.0027 0.7406 0.0045 5. (1.97072) BD ( 1) P 3 -Cl 8 ( 37.72%) 0.6142* P 3 s( 2.86%)p33.92( 97.14%) 0.1690 0.0085 0.2818 -0.0031 0.6365 0.0041 0.6976 0.0150 ( 62.28%) 0.7892*Cl 8 s( 5.15%)p18.41( 94.85%) 0.2269 -0.0045 -0.1699 0.0009 -0.5684 -0.0019 -0.7724 -0.0049 6. (1.97029) BD ( 1) P 3 -Cl 9 ( 37.88%) 0.6155* P 3 s( 3.43%)p28.20( 96.57%) -0.1849 -0.0082 -0.9257 -0.0128 0.2922 0.0103 0.1520 0.0017 ( 62.12%) 0.7881*Cl 9 s( 5.20%)p18.24( 94.80%) -0.2279 0.0050 0.8680 0.0033 -0.4177 -0.0038 -0.1420 -0.0005 7. (1.98163) BD ( 1) C 10 - H 11 ( 62.48%) 0.7904* C 10 s( 31.47%)p 2.18( 68.53%) -0.0004 0.5610 -0.0066 0.7075 0.0085 -0.4027 0.0081 -0.1472 0.0280 ( 37.52%) 0.6126* H 11 s(100.00%) 1.0000 0.0030 8. (1.98126) BD ( 1) C 10 - H 12 ( 62.91%) 0.7932* C 10 s( 31.86%)p 2.14( 68.14%) -0.0004 0.5644 -0.0076 -0.4198 -0.0109 0.2876 0.0203 -0.6493 0.0180 ( 37.09%) 0.6090* H 12 s(100.00%) 1.0000 0.0035 9. (1.99526) BD ( 1) C 10 - C 13 ( 50.09%) 0.7078* C 10 s( 33.81%)p 1.96( 66.19%) -0.0001 0.5810 0.0243 -0.3933 0.0239 -0.1379 0.0228 0.6974 -0.0266 ( 49.91%) 0.7064* C 13 s( 32.85%)p 2.04( 67.15%) -0.0001 0.5726 0.0259 0.2785 -0.0052 -0.1082 0.0198 -0.7617 0.0397 10. (1.67638) BD ( 2) C 10 - C 13 ( 48.10%) 0.6935* C 10 s( 2.84%)p34.19( 97.16%) -0.0010 0.1661 -0.0288 0.4084 0.0123 0.8567 0.0358 0.2619 0.0299 ( 51.90%) 0.7204* C 13 s( 3.63%)p26.53( 96.37%) -0.0008 0.1883 -0.0297 0.4424 0.0292 0.8560 0.0394 0.1811 -0.0085 11. (1.97869) BD ( 1) C 13 - H 14 ( 63.06%) 0.7941* C 13 s( 32.01%)p 2.12( 67.99%) -0.0004 0.5658 -0.0070 -0.7770 0.0053 0.2534 0.0233 0.1045 -0.0196 ( 36.94%) 0.6078* H 14 s(100.00%) 1.0000 0.0034 12. (1.97922) BD ( 1) C 13 - H 15 ( 62.50%) 0.7906* C 13 s( 31.48%)p 2.18( 68.52%) -0.0004 0.5611 -0.0064 0.3496 0.0278 -0.4350 0.0091 0.6105 -0.0115 ( 37.50%) 0.6124* H 15 s(100.00%) 1.0000 0.0028 13. (1.99678) CR ( 1)Pt 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0015 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0008 0.0000 -0.0015 0.0000 14. (1.99645) CR ( 2)Pt 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0004 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0019 0.0000 0.0001 0.0000 -0.0022 0.0000 -0.0010 0.0000 -0.0009 0.0000 15. (1.99623) CR ( 3)Pt 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0015 0.0000 0.0002 0.0000 -0.0015 0.0000 0.0010 0.0000 -0.0016 0.0000 16. (1.99611) CR ( 4)Pt 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 -0.0028 -0.0001 0.0008 0.0000 0.0047 0.0000 -0.0010 0.0000 0.0035 0.0000 17. (1.99931) CR ( 1) C 10 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0005 0.0000 0.0008 0.0000 0.0000 0.0000 18. (1.99929) CR ( 1) C 13 s(100.00%)p 0.00( 0.00%) 1.0000 0.0007 0.0000 0.0002 0.0000 0.0006 0.0000 0.0004 0.0000 19. (1.98751) LP ( 1)Pt 1 s( 0.64%)p 0.01( 0.01%)d99.99( 99.35%) 0.0001 0.0803 -0.0004 0.0002 0.0053 -0.0011 0.0002 -0.0046 -0.0002 0.0001 -0.0030 -0.0026 0.1131 -0.0060 0.6118 -0.0123 -0.4683 0.0092 0.0652 0.0038 0.6184 -0.0093 20. (1.92856) LP ( 2)Pt 1 s( 0.59%)p 0.13( 0.08%)d99.99( 99.33%) 0.0010 0.0767 0.0016 -0.0008 0.0128 0.0036 0.0009 -0.0089 -0.0037 0.0019 -0.0221 -0.0039 -0.0605 -0.0106 -0.6941 0.0081 0.0163 -0.0114 0.2230 0.0068 0.6764 -0.0075 21. (1.88135) LP ( 3)Pt 1 s( 0.00%)p 1.00( 0.15%)d99.99( 99.85%) -0.0008 0.0020 0.0008 -0.0021 0.0195 0.0083 -0.0001 -0.0289 -0.0033 -0.0002 0.0145 0.0036 0.2764 0.0050 0.1903 0.0027 0.3357 -0.0002 0.8758 0.0099 -0.0773 0.0029 22. (1.83892) LP ( 4)Pt 1 s( 4.97%)p 0.01( 0.06%)d19.12( 94.98%) 0.0003 0.2228 -0.0046 0.0021 -0.0124 -0.0104 -0.0024 0.0047 0.0147 0.0001 -0.0064 0.0002 -0.8400 -0.0147 0.0369 -0.0029 -0.2945 -0.0007 0.3550 0.0048 -0.1723 0.0097 23. (1.71809) LP ( 5)Pt 1 s( 0.09%)p 0.13( 0.01%)d99.99( 99.90%) 0.0024 0.0296 -0.0023 -0.0010 0.0026 -0.0059 0.0013 0.0029 -0.0038 0.0063 -0.0023 -0.0015 -0.4000 -0.0099 0.3249 0.0043 0.7575 -0.0014 -0.2044 -0.0009 0.3431 0.0004 24. (0.48358) LP*( 6)Pt 1 s( 93.19%)p 0.00( 0.44%)d 0.07( 6.37%) 0.0000 0.9654 0.0036 0.0000 0.0125 0.0016 0.0000 0.0541 0.0077 0.0000 -0.0349 0.0004 0.2007 0.0108 -0.0138 0.0067 0.0819 -0.0036 -0.0984 -0.0085 -0.0760 -0.0290 25. (0.07964) LP*( 7)Pt 1 s( 0.36%)p99.99( 99.29%)d 0.99( 0.36%) 0.0000 0.0464 0.0378 0.0000 -0.6478 0.0050 0.0000 -0.7568 -0.0169 0.0000 -0.0088 -0.0100 0.0090 -0.0012 -0.0020 0.0098 0.0050 -0.0129 -0.0156 0.0517 -0.0007 -0.0166 26. (0.04976) LP*( 8)Pt 1 s( 0.26%)p99.99( 99.05%)d 2.68( 0.70%) 0.0000 0.0192 0.0472 0.0000 0.7519 -0.0302 0.0000 -0.6341 -0.0084 0.0000 -0.1481 0.0100 -0.0129 -0.0448 0.0032 0.0159 -0.0095 -0.0320 -0.0299 0.0385 -0.0195 -0.0254 27. (0.02124) LP*( 9)Pt 1 s( 0.17%)p99.99( 99.02%)d 4.73( 0.81%) 0.0000 0.0413 0.0013 0.0000 0.1080 -0.0412 0.0000 -0.1014 -0.0102 0.0000 0.9814 -0.0569 -0.0057 -0.0111 -0.0167 -0.0047 -0.0039 0.0850 -0.0135 0.0060 0.0119 -0.0002 28. (1.95723) LP ( 1) P 2 s( 94.58%)p 0.06( 5.42%) 0.9725 -0.0028 0.2174 -0.0137 0.0511 0.0073 -0.0641 -0.0007 29. (1.81124) LP ( 1) P 3 s( 90.77%)p 0.10( 9.23%) 0.9527 -0.0022 -0.2419 0.0198 -0.1792 0.0195 0.0305 -0.0035 30. (1.99432) LP ( 1)Cl 4 s( 92.20%)p 0.08( 7.80%) 0.9602 0.0005 -0.2600 -0.0006 -0.0721 -0.0003 -0.0718 -0.0005 31. (1.95379) LP ( 2)Cl 4 s( 1.82%)p53.81( 98.18%) 0.1351 0.0021 0.6804 -0.0007 -0.7176 0.0005 0.0625 -0.0003 32. (1.94306) LP ( 3)Cl 4 s( 0.45%)p99.99( 99.55%) 0.0670 -0.0008 0.3974 0.0004 0.3145 0.0003 -0.8595 0.0004 33. (1.99577) LP ( 1)Cl 5 s( 94.90%)p 0.05( 5.10%) 0.9742 0.0003 -0.1722 -0.0005 0.1462 0.0005 -0.0003 0.0000 34. (1.93998) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0047 0.0000 -0.1257 0.0002 -0.1814 -0.0003 -0.9753 0.0000 35. (1.93726) LP ( 3)Cl 5 s( 0.37%)p99.99( 99.63%) 0.0608 -0.0005 0.8090 -0.0001 0.5472 -0.0003 -0.2057 0.0001 36. (1.99327) LP ( 1)Cl 6 s( 91.97%)p 0.09( 8.03%) 0.9590 0.0001 0.1450 -0.0001 0.2091 0.0007 -0.1245 -0.0007 37. (1.94748) LP ( 2)Cl 6 s( 2.93%)p33.11( 97.07%) 0.1712 0.0017 -0.9433 0.0006 -0.2305 0.0014 -0.1666 -0.0013 38. (1.94324) LP ( 3)Cl 6 s( 0.08%)p99.99( 99.92%) 0.0280 0.0004 0.2918 -0.0001 -0.7112 0.0003 -0.6389 -0.0002 39. (1.99351) LP ( 1)Cl 7 s( 90.90%)p 0.10( 9.10%) 0.9534 0.0006 -0.2313 -0.0002 0.0159 0.0000 0.1930 0.0008 40. (1.94339) LP ( 2)Cl 7 s( 0.08%)p99.99( 99.92%) 0.0276 0.0008 -0.1885 0.0001 -0.9394 0.0002 -0.2849 0.0008 41. (1.93134) LP ( 3)Cl 7 s( 3.59%)p26.83( 96.41%) 0.1896 0.0002 0.9307 -0.0001 -0.2415 -0.0004 0.1989 0.0005 42. (1.99337) LP ( 1)Cl 8 s( 91.84%)p 0.09( 8.16%) 0.9584 0.0000 0.1754 0.0001 0.2060 0.0005 0.0914 0.0008 43. (1.94463) LP ( 2)Cl 8 s( 1.72%)p57.17( 98.28%) 0.1311 0.0015 -0.9695 0.0006 0.1545 0.0011 0.1382 0.0009 44. (1.94246) LP ( 3)Cl 8 s( 1.29%)p76.71( 98.71%) 0.1134 0.0016 -0.0218 0.0005 -0.7815 0.0011 0.6132 0.0011 45. (1.99288) LP ( 1)Cl 9 s( 91.29%)p 0.10( 8.71%) 0.9554 0.0000 0.2804 0.0007 0.0781 -0.0002 -0.0490 -0.0001 46. (1.94659) LP ( 2)Cl 9 s( 3.38%)p28.55( 96.62%) 0.1839 0.0021 -0.3994 0.0020 -0.8903 -0.0007 -0.1178 -0.0003 47. (1.94410) LP ( 3)Cl 9 s( 0.14%)p99.99( 99.86%) 0.0368 0.0004 0.0916 0.0003 -0.1633 -0.0001 0.9816 -0.0003 48. (0.00306) RY*( 1)Pt 1 s( 2.66%)p17.50( 46.55%)d19.09( 50.79%) 0.0000 -0.0204 0.1618 0.0000 0.0198 0.4225 0.0000 -0.0235 0.5285 0.0000 0.0344 0.0752 -0.0186 0.4805 0.0011 -0.0418 0.0017 -0.0525 0.0024 -0.1908 0.0058 -0.4855 49. (0.00122) RY*( 2)Pt 1 s( 7.40%)p 7.54( 55.83%)d 4.97( 36.77%) 0.0000 -0.0042 0.2720 0.0000 0.0172 0.0963 0.0000 0.0399 -0.7020 0.0000 0.0059 -0.2328 -0.0216 0.4816 0.0057 0.1179 -0.0086 -0.1827 0.0019 0.2007 -0.0033 -0.2183 50. (0.00085) RY*( 3)Pt 1 s( 12.63%)p 0.90( 11.34%)d 6.02( 76.03%) 0.0000 0.0021 0.3554 0.0000 -0.0095 -0.3013 0.0000 -0.0340 -0.1006 0.0000 0.0045 0.1060 -0.0009 0.1680 0.0006 0.0678 -0.0031 -0.0910 0.0099 -0.8092 0.0090 0.2533 51. (0.00081) RY*( 4)Pt 1 s( 0.24%)p99.99( 42.54%)d99.99( 57.22%) 0.0000 -0.0145 0.0470 0.0000 -0.0232 -0.2925 0.0000 0.0293 0.0953 0.0000 -0.0068 -0.5739 0.0073 -0.3498 0.0030 -0.2364 0.0034 -0.4115 0.0076 -0.1458 -0.0111 -0.4506 52. (0.00073) RY*( 5)Pt 1 s( 0.47%)p99.99( 50.31%)d99.99( 49.22%) 0.0000 -0.0052 0.0687 0.0000 -0.0077 -0.6667 0.0000 0.0107 0.0758 0.0000 -0.0357 0.2266 0.0003 0.3433 -0.0110 -0.4525 0.0083 0.2745 0.0035 0.2416 0.0032 -0.1888 53. (0.00058) RY*( 6)Pt 1 s( 1.57%)p 4.50( 7.07%)d58.08( 91.35%) 0.0000 0.0161 0.1244 0.0000 0.0131 0.2473 0.0000 -0.0058 0.0311 0.0000 0.0522 0.0755 0.0023 0.0869 -0.0012 -0.6621 0.0039 -0.4966 -0.0071 0.1288 0.0043 0.4520 54. (0.00054) RY*( 7)Pt 1 s( 2.62%)p13.95( 36.53%)d23.24( 60.85%) 0.0000 -0.0021 0.1618 0.0000 -0.0083 0.3025 0.0000 0.0047 -0.3874 0.0000 -0.0005 0.3516 -0.0070 -0.4142 -0.0065 -0.4061 0.0030 0.2940 0.0035 -0.2170 -0.0087 -0.3719 55. (0.00027) RY*( 8)Pt 1 s( 47.89%)p 0.46( 22.26%)d 0.62( 29.85%) 0.0000 0.0022 0.6920 0.0000 -0.0005 0.1035 0.0000 0.0369 0.1935 0.0000 -0.0561 -0.4123 0.0028 -0.1237 -0.0031 -0.0381 0.0051 0.4473 -0.0011 0.1765 -0.0010 0.2245 56. (0.00016) RY*( 9)Pt 1 s( 24.24%)p 1.22( 29.47%)d 1.91( 46.28%) 0.0000 -0.0073 0.4923 0.0000 -0.0285 -0.1586 0.0000 0.0729 0.1169 0.0000 0.0661 0.4954 0.0050 -0.2676 0.0085 0.3372 -0.0046 -0.4112 -0.0029 0.2993 -0.0018 -0.1368 57. (0.00395) RY*( 1) P 2 s( 0.01%)p 1.00( 99.99%) -0.0012 0.0071 0.0046 -0.3057 0.0101 -0.4860 0.0234 -0.8183 58. (0.00382) RY*( 2) P 2 s( 0.08%)p99.99( 99.92%) -0.0018 0.0286 -0.0037 0.1893 -0.0072 0.8113 0.0114 -0.5521 59. (0.00301) RY*( 3) P 2 s( 0.35%)p99.99( 99.65%) -0.0173 0.0566 0.0036 -0.9315 0.0125 0.3224 -0.0081 0.1570 60. (0.00069) RY*( 4) P 2 s( 99.48%)p 0.01( 0.52%) -0.0040 0.9974 0.0309 0.0500 0.0067 -0.0380 -0.0092 0.0125 61. (0.00627) RY*( 1) P 3 s( 1.26%)p78.44( 98.74%) 0.0260 0.1091 -0.0081 -0.5912 -0.0051 -0.7965 0.0011 0.0589 62. (0.00416) RY*( 2) P 3 s( 0.09%)p99.99( 99.91%) 0.0031 0.0305 0.0112 -0.6941 -0.0114 0.4798 0.0104 -0.5355 63. (0.00406) RY*( 3) P 3 s( 0.02%)p99.99( 99.98%) 0.0038 0.0145 0.0045 -0.3996 -0.0097 0.3610 -0.0160 0.8423 64. (0.00048) RY*( 4) P 3 s( 98.68%)p 0.01( 1.32%) -0.0053 0.9933 -0.0107 0.0921 -0.0085 0.0676 0.0013 -0.0023 65. (0.00064) RY*( 1)Cl 4 s( 31.72%)p 2.15( 68.28%) 0.0002 0.5632 0.0025 -0.6621 0.0047 -0.3238 0.0018 -0.3736 66. (0.00011) RY*( 2)Cl 4 s( 1.70%)p57.93( 98.30%) -0.0007 0.1303 -0.0018 -0.1919 -0.0007 0.9337 -0.0012 -0.2728 67. (0.00007) RY*( 3)Cl 4 s( 9.58%)p 9.44( 90.42%) 68. (0.00002) RY*( 4)Cl 4 s( 56.99%)p 0.75( 43.01%) 69. (0.00063) RY*( 1)Cl 5 s( 30.65%)p 2.26( 69.35%) 0.0006 0.5536 0.0038 -0.5372 -0.0049 0.6361 0.0001 -0.0175 70. (0.00007) RY*( 2)Cl 5 s( 0.86%)p99.99( 99.14%) 71. (0.00005) RY*( 3)Cl 5 s( 0.27%)p99.99( 99.73%) 72. (0.00001) RY*( 4)Cl 5 s( 68.22%)p 0.47( 31.78%) 73. (0.00074) RY*( 1)Cl 6 s( 26.92%)p 2.71( 73.08%) 0.0002 0.5189 0.0025 0.1392 -0.0033 0.6295 0.0057 -0.5613 74. (0.00012) RY*( 2)Cl 6 s( 5.79%)p16.27( 94.21%) -0.0003 0.2406 0.0002 0.7650 0.0019 0.1484 -0.0022 0.5786 75. (0.00008) RY*( 3)Cl 6 s( 0.44%)p99.99( 99.56%) 76. (0.00003) RY*( 4)Cl 6 s( 66.85%)p 0.50( 33.15%) 77. (0.00064) RY*( 1)Cl 7 s( 33.53%)p 1.98( 66.47%) -0.0001 0.5791 0.0008 -0.3852 0.0020 -0.0828 -0.0037 0.7137 78. (0.00012) RY*( 2)Cl 7 s( 5.45%)p17.35( 94.55%) -0.0004 0.2334 -0.0002 -0.3753 -0.0006 0.8476 0.0024 -0.2935 79. (0.00008) RY*( 3)Cl 7 s( 4.06%)p23.64( 95.94%) 80. (0.00001) RY*( 4)Cl 7 s( 56.96%)p 0.76( 43.04%) 81. (0.00077) RY*( 1)Cl 8 s( 27.40%)p 2.65( 72.60%) 0.0001 0.5235 0.0010 0.3228 -0.0020 0.5984 -0.0061 0.5135 82. (0.00013) RY*( 2)Cl 8 s( 5.54%)p17.06( 94.46%) -0.0003 0.2353 0.0007 0.5170 0.0018 0.2003 0.0023 -0.7983 83. (0.00008) RY*( 3)Cl 8 s( 0.91%)p99.99( 99.09%) 84. (0.00002) RY*( 4)Cl 8 s( 66.15%)p 0.51( 33.85%) 85. (0.00087) RY*( 1)Cl 9 s( 28.61%)p 2.50( 71.39%) 0.0002 0.5349 -0.0042 0.8252 0.0051 -0.1245 0.0007 -0.1317 86. (0.00012) RY*( 2)Cl 9 s( 7.15%)p12.99( 92.85%) -0.0003 0.2673 0.0021 -0.0394 -0.0011 0.9603 -0.0004 -0.0696 87. (0.00008) RY*( 3)Cl 9 s( 0.05%)p99.99( 99.95%) 88. (0.00002) RY*( 4)Cl 9 s( 64.19%)p 0.56( 35.81%) 89. (0.00468) RY*( 1) C 10 s( 1.05%)p94.21( 98.95%) 0.0000 0.0097 0.1020 0.0224 -0.8493 0.0058 0.2659 0.0056 -0.4438 90. (0.00373) RY*( 2) C 10 s( 14.21%)p 6.04( 85.79%) 0.0000 0.0347 0.3754 0.0263 0.0212 0.0452 -0.8135 -0.0091 -0.4391 91. (0.00112) RY*( 3) C 10 s( 0.18%)p99.99( 99.82%) 0.0000 0.0100 0.0416 -0.0211 -0.5154 -0.0039 -0.4022 0.0371 0.7543 92. (0.00037) RY*( 4) C 10 s( 84.57%)p 0.18( 15.43%) 0.0000 -0.0172 0.9195 0.0125 0.1086 0.0110 0.3216 -0.0152 0.1964 93. (0.00101) RY*( 1) H 11 s(100.00%) -0.0030 1.0000 94. (0.00135) RY*( 1) H 12 s(100.00%) -0.0035 1.0000 95. (0.00535) RY*( 1) C 13 s( 0.34%)p99.99( 99.66%) 0.0000 0.0048 0.0578 0.0180 -0.8546 -0.0026 0.3874 0.0107 -0.3403 96. (0.00349) RY*( 2) C 13 s( 22.27%)p 3.49( 77.73%) 0.0000 0.0352 0.4706 0.0106 -0.3907 0.0467 -0.7643 0.0325 0.1927 97. (0.00163) RY*( 3) C 13 s( 5.97%)p15.75( 94.03%) 0.0000 0.0051 0.2443 0.0144 0.2762 -0.0005 -0.2194 -0.0371 -0.9024 98. (0.00033) RY*( 4) C 13 s( 71.44%)p 0.40( 28.56%) 0.0000 -0.0234 0.8449 -0.0081 0.1977 0.0066 0.4637 0.0271 0.1751 99. (0.00131) RY*( 1) H 14 s(100.00%) -0.0034 1.0000 100. (0.00090) RY*( 1) H 15 s(100.00%) -0.0028 1.0000 101. (0.12983) BD*( 1) P 2 -Cl 4 ( 66.04%) 0.8126* P 2 s( 2.23%)p43.94( 97.77%) -0.1476 -0.0212 0.6470 0.0135 0.6069 0.0086 0.4364 0.0135 ( 33.96%) -0.5828*Cl 4 s( 5.53%)p17.09( 94.47%) -0.2351 0.0057 -0.5582 -0.0002 -0.6172 -0.0037 -0.5022 -0.0018 102. (0.26330) BD*( 1) P 2 -Cl 5 ( 64.40%) 0.8025* P 2 s( 1.08%)p91.83( 98.92%) -0.1027 -0.0147 0.6495 -0.0078 -0.7517 -0.0022 0.0472 0.0000 ( 35.60%) -0.5967*Cl 5 s( 4.73%)p20.13( 95.27%) -0.2175 0.0046 -0.5477 -0.0019 0.8039 0.0041 -0.0799 -0.0005 103. (0.12596) BD*( 1) P 2 -Cl 7 ( 66.07%) 0.8128* P 2 s( 2.20%)p44.46( 97.80%) -0.1468 -0.0211 0.3336 0.0095 0.2524 -0.0013 -0.8958 -0.0234 ( 33.93%) -0.5825*Cl 7 s( 5.43%)p17.40( 94.57%) -0.2331 0.0051 -0.2116 0.0024 -0.2427 -0.0024 0.9176 0.0025 104. (0.20821) BD*( 1) P 3 -Cl 6 ( 62.00%) 0.7874* P 3 s( 2.89%)p33.55( 97.11%) 0.1699 0.0087 0.0693 -0.0069 0.6907 0.0049 -0.6993 -0.0120 ( 38.00%) -0.6165*Cl 6 s( 5.02%)p18.93( 94.98%) 0.2239 -0.0050 0.0639 0.0024 -0.6303 -0.0027 0.7406 0.0045 105. (0.20042) BD*( 1) P 3 -Cl 8 ( 62.28%) 0.7892* P 3 s( 2.86%)p33.92( 97.14%) 0.1690 0.0085 0.2818 -0.0031 0.6365 0.0041 0.6976 0.0150 ( 37.72%) -0.6142*Cl 8 s( 5.15%)p18.41( 94.85%) 0.2269 -0.0045 -0.1699 0.0009 -0.5684 -0.0019 -0.7724 -0.0049 106. (0.18546) BD*( 1) P 3 -Cl 9 ( 62.12%) 0.7881* P 3 s( 3.43%)p28.20( 96.57%) -0.1849 -0.0082 -0.9257 -0.0128 0.2922 0.0103 0.1520 0.0017 ( 37.88%) -0.6155*Cl 9 s( 5.20%)p18.24( 94.80%) -0.2279 0.0050 0.8680 0.0033 -0.4177 -0.0038 -0.1420 -0.0005 107. (0.01474) BD*( 1) C 10 - H 11 ( 37.52%) 0.6126* C 10 s( 31.47%)p 2.18( 68.53%) 0.0004 -0.5610 0.0066 -0.7075 -0.0085 0.4027 -0.0081 0.1472 -0.0280 ( 62.48%) -0.7904* H 11 s(100.00%) -1.0000 -0.0030 108. (0.01466) BD*( 1) C 10 - H 12 ( 37.09%) 0.6090* C 10 s( 31.86%)p 2.14( 68.14%) 0.0004 -0.5644 0.0076 0.4198 0.0109 -0.2876 -0.0203 0.6493 -0.0180 ( 62.91%) -0.7932* H 12 s(100.00%) -1.0000 -0.0035 109. (0.00177) BD*( 1) C 10 - C 13 ( 49.91%) 0.7064* C 10 s( 33.81%)p 1.96( 66.19%) 0.0001 -0.5810 -0.0243 0.3933 -0.0239 0.1379 -0.0228 -0.6974 0.0266 ( 50.09%) -0.7078* C 13 s( 32.85%)p 2.04( 67.15%) 0.0001 -0.5726 -0.0259 -0.2785 0.0052 0.1082 -0.0198 0.7617 -0.0397 110. (0.25342) BD*( 2) C 10 - C 13 ( 51.90%) 0.7204* C 10 s( 2.84%)p34.19( 97.16%) -0.0010 0.1661 -0.0288 0.4084 0.0123 0.8567 0.0358 0.2619 0.0299 ( 48.10%) -0.6935* C 13 s( 3.63%)p26.53( 96.37%) -0.0008 0.1883 -0.0297 0.4424 0.0292 0.8560 0.0394 0.1811 -0.0085 111. (0.01525) BD*( 1) C 13 - H 14 ( 36.94%) 0.6078* C 13 s( 32.01%)p 2.12( 67.99%) 0.0004 -0.5658 0.0070 0.7770 -0.0053 -0.2534 -0.0233 -0.1045 0.0196 ( 63.06%) -0.7941* H 14 s(100.00%) -1.0000 -0.0034 112. (0.01469) BD*( 1) C 13 - H 15 ( 37.50%) 0.6124* C 13 s( 31.48%)p 2.18( 68.52%) 0.0004 -0.5611 0.0064 -0.3496 -0.0278 0.4350 -0.0091 -0.6105 0.0115 ( 62.50%) -0.7906* H 15 s(100.00%) -1.0000 -0.0028 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 ======================================================================================== 1. BD ( 1) P 2 -Cl 4 120.0 227.0 116.5 223.0 5.0 58.9 48.0 1.4 2. BD ( 1) P 2 -Cl 5 94.4 125.5 92.7 130.4 5.1 85.3 304.2 1.4 3. BD ( 1) P 2 -Cl 7 20.6 225.9 24.8 216.2 5.6 160.7 49.5 1.8 4. BD ( 1) P 3 -Cl 6 138.5 92.3 135.5 84.9 5.9 40.5 276.0 2.6 5. BD ( 1) P 3 -Cl 8 39.6 71.0 44.4 66.5 5.7 142.6 253.5 2.6 6. BD ( 1) P 3 -Cl 9 98.6 336.8 98.9 342.1 5.3 81.6 154.2 2.6 7. BD ( 1) C 10 - H 11 101.0 325.5 98.3 331.1 6.2 -- -- -- 8. BD ( 1) C 10 - H 12 142.4 153.6 140.0 144.4 6.2 -- -- -- 9. BD ( 1) C 10 - C 13 24.8 182.7 30.0 197.3 8.5 158.3 342.1 8.6 10. BD ( 2) C 10 - C 13 24.8 182.7 73.5 64.8 86.0 80.3 62.2 86.8 11. BD ( 1) C 13 - H 14 84.5 167.0 84.1 160.3 6.7 -- -- -- 12. BD ( 1) C 13 - H 15 45.3 302.5 43.5 311.5 6.5 -- -- -- 31. LP ( 2)Cl 4 -- -- 86.4 313.5 -- -- -- -- 32. LP ( 3)Cl 4 -- -- 149.4 38.4 -- -- -- -- 34. LP ( 2)Cl 5 -- -- 167.2 235.4 -- -- -- -- 35. LP ( 3)Cl 5 -- -- 101.9 34.1 -- -- -- -- 37. LP ( 2)Cl 6 -- -- 99.8 193.7 -- -- -- -- 38. LP ( 3)Cl 6 -- -- 129.8 292.3 -- -- -- -- 40. LP ( 2)Cl 7 -- -- 106.5 258.7 -- -- -- -- 41. LP ( 3)Cl 7 -- -- 78.3 345.4 -- -- -- -- 43. LP ( 2)Cl 8 -- -- 81.9 170.9 -- -- -- -- 44. LP ( 3)Cl 8 -- -- 51.8 268.4 -- -- -- -- 46. LP ( 2)Cl 9 -- -- 96.9 246.0 -- -- -- -- 47. LP ( 3)Cl 9 -- -- 10.8 299.4 -- -- -- -- 101. BD*( 1) P 2 -Cl 4 120.0 227.0 116.5 223.0 5.0 58.9 48.0 1.4 102. BD*( 1) P 2 -Cl 5 94.4 125.5 92.7 130.4 5.1 85.3 304.2 1.4 103. BD*( 1) P 2 -Cl 7 20.6 225.9 24.8 216.2 5.6 160.7 49.5 1.8 104. BD*( 1) P 3 -Cl 6 138.5 92.3 135.5 84.9 5.9 40.5 276.0 2.6 105. BD*( 1) P 3 -Cl 8 39.6 71.0 44.4 66.5 5.7 142.6 253.5 2.6 106. BD*( 1) P 3 -Cl 9 98.6 336.8 98.9 342.1 5.3 81.6 154.2 2.6 110. BD*( 2) C 10 - C 13 24.8 182.7 73.5 64.8 86.0 80.3 62.2 86.8 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 13. CR ( 1)Pt 1 / 24. LP*( 6)Pt 1 9.79 3.79 0.197 20. LP ( 2)Pt 1 / 24. LP*( 6)Pt 1 0.54 0.21 0.011 22. LP ( 4)Pt 1 / 24. LP*( 6)Pt 1 3.26 0.21 0.026 24. LP*( 6)Pt 1 / 27. LP*( 9)Pt 1 1.81 0.12 0.026 24. LP*( 6)Pt 1 / 49. RY*( 2)Pt 1 3.40 0.93 0.102 24. LP*( 6)Pt 1 / 50. RY*( 3)Pt 1 1.79 0.90 0.073 24. LP*( 6)Pt 1 / 51. RY*( 4)Pt 1 0.81 0.47 0.035 24. LP*( 6)Pt 1 / 52. RY*( 5)Pt 1 0.65 0.73 0.040 24. LP*( 6)Pt 1 / 55. RY*( 8)Pt 1 2.37 2.23 0.132 24. LP*( 6)Pt 1 / 56. RY*( 9)Pt 1 3.05 1.31 0.115 from unit 1 to unit 2 13. CR ( 1)Pt 1 / 58. RY*( 2) P 2 0.07 4.42 0.016 13. CR ( 1)Pt 1 / 59. RY*( 3) P 2 0.24 4.51 0.030 13. CR ( 1)Pt 1 /102. BD*( 1) P 2 -Cl 5 1.56 3.75 0.073 14. CR ( 2)Pt 1 / 58. RY*( 2) P 2 0.06 2.68 0.011 14. CR ( 2)Pt 1 / 59. RY*( 3) P 2 0.09 2.78 0.014 14. CR ( 2)Pt 1 /102. BD*( 1) P 2 -Cl 5 0.76 2.02 0.038 15. CR ( 3)Pt 1 / 59. RY*( 3) P 2 0.10 2.79 0.015 15. CR ( 3)Pt 1 /102. BD*( 1) P 2 -Cl 5 0.58 2.02 0.033 19. LP ( 1)Pt 1 /101. BD*( 1) P 2 -Cl 4 0.18 0.17 0.005 19. LP ( 1)Pt 1 /103. BD*( 1) P 2 -Cl 7 0.55 0.17 0.009 20. LP ( 2)Pt 1 /102. BD*( 1) P 2 -Cl 5 0.34 0.17 0.007 21. LP ( 3)Pt 1 / 60. RY*( 4) P 2 0.06 11.72 0.024 21. LP ( 3)Pt 1 /101. BD*( 1) P 2 -Cl 4 0.53 0.19 0.009 21. LP ( 3)Pt 1 /102. BD*( 1) P 2 -Cl 5 0.13 0.17 0.004 21. LP ( 3)Pt 1 /103. BD*( 1) P 2 -Cl 7 0.11 0.19 0.004 22. LP ( 4)Pt 1 / 58. RY*( 2) P 2 0.11 0.84 0.009 22. LP ( 4)Pt 1 / 59. RY*( 3) P 2 0.11 0.93 0.009 22. LP ( 4)Pt 1 / 60. RY*( 4) P 2 1.01 11.72 0.101 22. LP ( 4)Pt 1 / 78. RY*( 2)Cl 7 0.08 1.35 0.010 22. LP ( 4)Pt 1 /101. BD*( 1) P 2 -Cl 4 0.10 0.18 0.004 22. LP ( 4)Pt 1 /102. BD*( 1) P 2 -Cl 5 12.63 0.17 0.043 22. LP ( 4)Pt 1 /103. BD*( 1) P 2 -Cl 7 0.18 0.18 0.005 23. LP ( 5)Pt 1 /101. BD*( 1) P 2 -Cl 4 0.10 0.18 0.004 23. LP ( 5)Pt 1 /102. BD*( 1) P 2 -Cl 5 0.22 0.17 0.005 24. LP*( 6)Pt 1 / 58. RY*( 2) P 2 0.13 0.62 0.016 24. LP*( 6)Pt 1 / 59. RY*( 3) P 2 0.74 0.72 0.042 24. LP*( 6)Pt 1 / 60. RY*( 4) P 2 1.83 11.51 0.263 24. LP*( 6)Pt 1 / 65. RY*( 1)Cl 4 0.09 3.48 0.032 24. LP*( 6)Pt 1 / 66. RY*( 2)Cl 4 0.08 0.96 0.016 24. LP*( 6)Pt 1 / 67. RY*( 3)Cl 4 0.12 1.20 0.022 24. LP*( 6)Pt 1 / 68. RY*( 4)Cl 4 0.07 3.39 0.027 24. LP*( 6)Pt 1 / 69. RY*( 1)Cl 5 0.18 3.40 0.045 24. LP*( 6)Pt 1 / 72. RY*( 4)Cl 5 0.13 3.67 0.039 24. LP*( 6)Pt 1 / 77. RY*( 1)Cl 7 0.20 3.58 0.049 24. LP*( 6)Pt 1 / 78. RY*( 2)Cl 7 0.46 1.14 0.042 24. LP*( 6)Pt 1 / 79. RY*( 3)Cl 7 0.16 0.98 0.023 24. LP*( 6)Pt 1 / 80. RY*( 4)Cl 7 0.10 3.38 0.034 from unit 1 to unit 3 13. CR ( 1)Pt 1 / 61. RY*( 1) P 3 1.37 4.51 0.070 13. CR ( 1)Pt 1 /104. BD*( 1) P 3 -Cl 6 3.45 3.74 0.107 13. CR ( 1)Pt 1 /105. BD*( 1) P 3 -Cl 8 3.18 3.74 0.103 13. CR ( 1)Pt 1 /106. BD*( 1) P 3 -Cl 9 1.91 3.74 0.079 14. CR ( 2)Pt 1 / 61. RY*( 1) P 3 0.25 2.78 0.024 14. CR ( 2)Pt 1 /104. BD*( 1) P 3 -Cl 6 1.19 2.01 0.046 14. CR ( 2)Pt 1 /105. BD*( 1) P 3 -Cl 8 0.85 2.01 0.039 14. CR ( 2)Pt 1 /106. BD*( 1) P 3 -Cl 9 0.06 2.01 0.010 15. CR ( 3)Pt 1 / 61. RY*( 1) P 3 0.18 2.79 0.020 15. CR ( 3)Pt 1 /104. BD*( 1) P 3 -Cl 6 0.43 2.01 0.028 15. CR ( 3)Pt 1 /105. BD*( 1) P 3 -Cl 8 0.45 2.01 0.028 15. CR ( 3)Pt 1 /106. BD*( 1) P 3 -Cl 9 0.98 2.02 0.042 16. CR ( 4)Pt 1 /104. BD*( 1) P 3 -Cl 6 0.10 2.00 0.014 16. CR ( 4)Pt 1 /105. BD*( 1) P 3 -Cl 8 0.35 2.00 0.025 19. LP ( 1)Pt 1 / 61. RY*( 1) P 3 0.12 0.92 0.009 20. LP ( 2)Pt 1 / 61. RY*( 1) P 3 0.21 0.93 0.013 20. LP ( 2)Pt 1 / 63. RY*( 3) P 3 0.06 0.86 0.006 20. LP ( 2)Pt 1 / 64. RY*( 4) P 3 0.11 11.78 0.032 20. LP ( 2)Pt 1 /104. BD*( 1) P 3 -Cl 6 1.63 0.15 0.015 20. LP ( 2)Pt 1 /105. BD*( 1) P 3 -Cl 8 2.35 0.15 0.018 20. LP ( 2)Pt 1 /106. BD*( 1) P 3 -Cl 9 1.42 0.16 0.014 21. LP ( 3)Pt 1 / 61. RY*( 1) P 3 0.10 0.94 0.009 21. LP ( 3)Pt 1 / 64. RY*( 4) P 3 0.10 11.79 0.032 21. LP ( 3)Pt 1 /104. BD*( 1) P 3 -Cl 6 7.15 0.16 0.031 21. LP ( 3)Pt 1 /106. BD*( 1) P 3 -Cl 9 3.91 0.17 0.023 22. LP ( 4)Pt 1 / 61. RY*( 1) P 3 1.04 0.93 0.029 22. LP ( 4)Pt 1 / 64. RY*( 4) P 3 0.34 11.78 0.059 22. LP ( 4)Pt 1 / 73. RY*( 1)Cl 6 0.07 3.34 0.014 22. LP ( 4)Pt 1 / 81. RY*( 1)Cl 8 0.10 3.40 0.017 22. LP ( 4)Pt 1 /104. BD*( 1) P 3 -Cl 6 0.10 0.16 0.004 22. LP ( 4)Pt 1 /105. BD*( 1) P 3 -Cl 8 0.25 0.16 0.006 22. LP ( 4)Pt 1 /106. BD*( 1) P 3 -Cl 9 1.38 0.16 0.013 23. LP ( 5)Pt 1 / 61. RY*( 1) P 3 0.61 0.93 0.023 23. LP ( 5)Pt 1 / 64. RY*( 4) P 3 0.90 11.78 0.099 23. LP ( 5)Pt 1 /105. BD*( 1) P 3 -Cl 8 8.16 0.16 0.033 24. LP*( 6)Pt 1 / 62. RY*( 2) P 3 0.06 0.67 0.012 24. LP*( 6)Pt 1 / 64. RY*( 4) P 3 5.88 11.57 0.473 24. LP*( 6)Pt 1 / 74. RY*( 2)Cl 6 0.33 1.00 0.033 24. LP*( 6)Pt 1 / 76. RY*( 4)Cl 6 0.12 3.82 0.039 24. LP*( 6)Pt 1 / 82. RY*( 2)Cl 8 0.20 0.99 0.026 24. LP*( 6)Pt 1 / 84. RY*( 4)Cl 8 0.06 3.83 0.028 24. LP*( 6)Pt 1 / 85. RY*( 1)Cl 9 0.05 3.26 0.024 24. LP*( 6)Pt 1 / 86. RY*( 2)Cl 9 0.19 1.07 0.026 24. LP*( 6)Pt 1 / 88. RY*( 4)Cl 9 0.05 3.73 0.025 from unit 1 to unit 4 13. CR ( 1)Pt 1 / 90. RY*( 2) C 10 0.25 4.31 0.029 13. CR ( 1)Pt 1 / 96. RY*( 2) C 13 0.23 4.37 0.028 14. CR ( 2)Pt 1 /107. BD*( 1) C 10 - H 11 0.15 2.60 0.018 14. CR ( 2)Pt 1 /110. BD*( 2) C 10 - C 13 0.64 2.10 0.035 14. CR ( 2)Pt 1 /111. BD*( 1) C 13 - H 14 0.15 2.61 0.018 14. CR ( 2)Pt 1 /112. BD*( 1) C 13 - H 15 0.06 2.60 0.011 15. CR ( 3)Pt 1 /111. BD*( 1) C 13 - H 14 0.05 2.61 0.010 16. CR ( 4)Pt 1 /108. BD*( 1) C 10 - H 12 0.10 2.60 0.014 16. CR ( 4)Pt 1 /110. BD*( 2) C 10 - C 13 3.00 2.10 0.076 16. CR ( 4)Pt 1 /112. BD*( 1) C 13 - H 15 0.12 2.59 0.016 19. LP ( 1)Pt 1 / 89. RY*( 1) C 10 0.53 0.69 0.017 19. LP ( 1)Pt 1 / 96. RY*( 2) C 13 0.16 0.78 0.010 19. LP ( 1)Pt 1 /107. BD*( 1) C 10 - H 11 0.31 0.74 0.013 19. LP ( 1)Pt 1 /108. BD*( 1) C 10 - H 12 0.23 0.74 0.012 20. LP ( 2)Pt 1 / 90. RY*( 2) C 10 0.28 0.73 0.013 20. LP ( 2)Pt 1 / 96. RY*( 2) C 13 0.30 0.79 0.014 20. LP ( 2)Pt 1 /107. BD*( 1) C 10 - H 11 0.09 0.74 0.007 20. LP ( 2)Pt 1 /108. BD*( 1) C 10 - H 12 0.07 0.75 0.006 20. LP ( 2)Pt 1 /110. BD*( 2) C 10 - C 13 0.32 0.25 0.008 20. LP ( 2)Pt 1 /111. BD*( 1) C 13 - H 14 0.11 0.75 0.008 21. LP ( 3)Pt 1 / 89. RY*( 1) C 10 0.18 0.70 0.010 21. LP ( 3)Pt 1 / 95. RY*( 1) C 13 0.71 0.71 0.021 21. LP ( 3)Pt 1 /100. RY*( 1) H 15 0.05 1.20 0.007 21. LP ( 3)Pt 1 /107. BD*( 1) C 10 - H 11 0.43 0.75 0.017 21. LP ( 3)Pt 1 /108. BD*( 1) C 10 - H 12 0.35 0.76 0.015 21. LP ( 3)Pt 1 /110. BD*( 2) C 10 - C 13 0.08 0.26 0.004 21. LP ( 3)Pt 1 /111. BD*( 1) C 13 - H 14 0.71 0.76 0.021 21. LP ( 3)Pt 1 /112. BD*( 1) C 13 - H 15 0.92 0.75 0.024 22. LP ( 4)Pt 1 / 90. RY*( 2) C 10 1.02 0.73 0.025 22. LP ( 4)Pt 1 / 96. RY*( 2) C 13 1.05 0.79 0.027 22. LP ( 4)Pt 1 / 97. RY*( 3) C 13 0.07 0.64 0.006 22. LP ( 4)Pt 1 /108. BD*( 1) C 10 - H 12 0.23 0.75 0.012 22. LP ( 4)Pt 1 /111. BD*( 1) C 13 - H 14 0.10 0.76 0.008 23. LP ( 5)Pt 1 / 89. RY*( 1) C 10 0.17 0.70 0.011 23. LP ( 5)Pt 1 / 90. RY*( 2) C 10 1.15 0.73 0.028 23. LP ( 5)Pt 1 / 91. RY*( 3) C 10 0.50 0.60 0.017 23. LP ( 5)Pt 1 / 96. RY*( 2) C 13 1.33 0.79 0.031 23. LP ( 5)Pt 1 / 97. RY*( 3) C 13 0.70 0.63 0.020 23. LP ( 5)Pt 1 /107. BD*( 1) C 10 - H 11 0.18 0.75 0.011 23. LP ( 5)Pt 1 /108. BD*( 1) C 10 - H 12 0.10 0.75 0.009 23. LP ( 5)Pt 1 /109. BD*( 1) C 10 - C 13 0.13 0.73 0.009 23. LP ( 5)Pt 1 /110. BD*( 2) C 10 - C 13 52.50 0.25 0.103 23. LP ( 5)Pt 1 /111. BD*( 1) C 13 - H 14 0.23 0.75 0.013 23. LP ( 5)Pt 1 /112. BD*( 1) C 13 - H 15 0.16 0.75 0.011 24. LP*( 6)Pt 1 / 91. RY*( 3) C 10 0.13 0.39 0.013 24. LP*( 6)Pt 1 / 93. RY*( 1) H 11 0.32 0.98 0.032 24. LP*( 6)Pt 1 / 94. RY*( 1) H 12 0.34 0.98 0.033 24. LP*( 6)Pt 1 / 97. RY*( 3) C 13 0.49 0.42 0.026 24. LP*( 6)Pt 1 / 99. RY*( 1) H 14 0.41 0.99 0.037 24. LP*( 6)Pt 1 /100. RY*( 1) H 15 0.31 0.98 0.032 24. LP*( 6)Pt 1 /107. BD*( 1) C 10 - H 11 0.14 0.53 0.015 24. LP*( 6)Pt 1 /108. BD*( 1) C 10 - H 12 0.16 0.54 0.017 24. LP*( 6)Pt 1 /110. BD*( 2) C 10 - C 13 0.77 0.04 0.008 24. LP*( 6)Pt 1 /111. BD*( 1) C 13 - H 14 0.07 0.54 0.011 24. LP*( 6)Pt 1 /112. BD*( 1) C 13 - H 15 0.05 0.54 0.010 from unit 2 to unit 1 1. BD ( 1) P 2 -Cl 4 / 24. LP*( 6)Pt 1 0.08 0.37 0.006 1. BD ( 1) P 2 -Cl 4 / 26. LP*( 8)Pt 1 0.23 0.55 0.010 1. BD ( 1) P 2 -Cl 4 / 27. LP*( 9)Pt 1 0.08 0.49 0.006 1. BD ( 1) P 2 -Cl 4 / 50. RY*( 3)Pt 1 0.07 1.28 0.009 1. BD ( 1) P 2 -Cl 4 / 53. RY*( 6)Pt 1 0.07 1.06 0.008 1. BD ( 1) P 2 -Cl 4 / 55. RY*( 8)Pt 1 0.08 2.60 0.013 2. BD ( 1) P 2 -Cl 5 / 24. LP*( 6)Pt 1 0.58 0.34 0.014 2. BD ( 1) P 2 -Cl 5 / 26. LP*( 8)Pt 1 0.06 0.52 0.005 3. BD ( 1) P 2 -Cl 7 / 24. LP*( 6)Pt 1 0.40 0.37 0.012 3. BD ( 1) P 2 -Cl 7 / 26. LP*( 8)Pt 1 0.67 0.54 0.017 3. BD ( 1) P 2 -Cl 7 / 27. LP*( 9)Pt 1 0.05 0.49 0.005 3. BD ( 1) P 2 -Cl 7 / 49. RY*( 2)Pt 1 0.05 1.30 0.007 3. BD ( 1) P 2 -Cl 7 / 50. RY*( 3)Pt 1 0.08 1.28 0.009 3. BD ( 1) P 2 -Cl 7 / 51. RY*( 4)Pt 1 0.06 0.84 0.006 28. LP ( 1) P 2 / 24. LP*( 6)Pt 1 5.21 0.49 0.051 28. LP ( 1) P 2 / 25. LP*( 7)Pt 1 0.08 0.78 0.007 28. LP ( 1) P 2 / 26. LP*( 8)Pt 1 10.08 0.67 0.073 28. LP ( 1) P 2 / 27. LP*( 9)Pt 1 0.92 0.61 0.021 28. LP ( 1) P 2 / 50. RY*( 3)Pt 1 0.07 1.40 0.009 28. LP ( 1) P 2 / 55. RY*( 8)Pt 1 0.16 2.72 0.019 28. LP ( 1) P 2 / 56. RY*( 9)Pt 1 0.11 1.81 0.013 30. LP ( 1)Cl 4 / 24. LP*( 6)Pt 1 0.17 0.63 0.011 30. LP ( 1)Cl 4 / 25. LP*( 7)Pt 1 0.34 0.93 0.016 30. LP ( 1)Cl 4 / 26. LP*( 8)Pt 1 0.98 0.81 0.025 30. LP ( 1)Cl 4 / 27. LP*( 9)Pt 1 0.31 0.75 0.014 31. LP ( 2)Cl 4 / 24. LP*( 6)Pt 1 0.09 0.24 0.005 31. LP ( 2)Cl 4 / 25. LP*( 7)Pt 1 0.69 0.53 0.017 31. LP ( 2)Cl 4 / 26. LP*( 8)Pt 1 0.15 0.41 0.007 31. LP ( 2)Cl 4 / 27. LP*( 9)Pt 1 0.36 0.36 0.010 32. LP ( 3)Cl 4 / 27. LP*( 9)Pt 1 0.12 0.35 0.006 33. LP ( 1)Cl 5 / 24. LP*( 6)Pt 1 0.15 0.63 0.010 33. LP ( 1)Cl 5 / 26. LP*( 8)Pt 1 0.57 0.80 0.019 39. LP ( 1)Cl 7 / 24. LP*( 6)Pt 1 0.23 0.63 0.012 39. LP ( 1)Cl 7 / 25. LP*( 7)Pt 1 0.13 0.92 0.010 39. LP ( 1)Cl 7 / 26. LP*( 8)Pt 1 2.09 0.80 0.037 39. LP ( 1)Cl 7 / 27. LP*( 9)Pt 1 0.26 0.75 0.012 39. LP ( 1)Cl 7 / 55. RY*( 8)Pt 1 0.08 2.85 0.014 40. LP ( 2)Cl 7 / 24. LP*( 6)Pt 1 0.08 0.23 0.004 40. LP ( 2)Cl 7 / 25. LP*( 7)Pt 1 0.54 0.52 0.015 40. LP ( 2)Cl 7 / 26. LP*( 8)Pt 1 0.15 0.40 0.007 40. LP ( 2)Cl 7 / 27. LP*( 9)Pt 1 0.09 0.35 0.005 41. LP ( 3)Cl 7 / 24. LP*( 6)Pt 1 0.92 0.24 0.015 41. LP ( 3)Cl 7 / 26. LP*( 8)Pt 1 1.51 0.42 0.023 41. LP ( 3)Cl 7 / 27. LP*( 9)Pt 1 1.49 0.36 0.021 101. BD*( 1) P 2 -Cl 4 / 52. RY*( 5)Pt 1 0.10 0.77 0.031 101. BD*( 1) P 2 -Cl 4 / 54. RY*( 7)Pt 1 0.08 0.56 0.024 102. BD*( 1) P 2 -Cl 5 / 24. LP*( 6)Pt 1 21.23 0.04 0.044 102. BD*( 1) P 2 -Cl 5 / 26. LP*( 8)Pt 1 0.90 0.22 0.031 102. BD*( 1) P 2 -Cl 5 / 27. LP*( 9)Pt 1 0.08 0.16 0.009 102. BD*( 1) P 2 -Cl 5 / 51. RY*( 4)Pt 1 0.05 0.51 0.012 102. BD*( 1) P 2 -Cl 5 / 52. RY*( 5)Pt 1 0.06 0.78 0.017 103. BD*( 1) P 2 -Cl 7 / 24. LP*( 6)Pt 1 0.23 0.03 0.004 103. BD*( 1) P 2 -Cl 7 / 52. RY*( 5)Pt 1 0.08 0.76 0.028 103. BD*( 1) P 2 -Cl 7 / 54. RY*( 7)Pt 1 0.06 0.56 0.021 within unit 2 28. LP ( 1) P 2 / 60. RY*( 4) P 2 1.36 12.00 0.115 28. LP ( 1) P 2 / 65. RY*( 1)Cl 4 0.62 3.97 0.045 28. LP ( 1) P 2 / 77. RY*( 1)Cl 7 0.60 4.07 0.045 30. LP ( 1)Cl 4 / 57. RY*( 1) P 2 1.30 1.24 0.036 31. LP ( 2)Cl 4 /102. BD*( 1) P 2 -Cl 5 4.67 0.20 0.029 32. LP ( 3)Cl 4 /103. BD*( 1) P 2 -Cl 7 6.42 0.20 0.033 33. LP ( 1)Cl 5 / 58. RY*( 2) P 2 0.56 1.25 0.024 33. LP ( 1)Cl 5 / 59. RY*( 3) P 2 1.20 1.35 0.036 34. LP ( 2)Cl 5 /101. BD*( 1) P 2 -Cl 4 2.38 0.18 0.019 34. LP ( 2)Cl 5 /103. BD*( 1) P 2 -Cl 7 3.90 0.18 0.024 35. LP ( 3)Cl 5 /101. BD*( 1) P 2 -Cl 4 3.82 0.18 0.024 35. LP ( 3)Cl 5 /103. BD*( 1) P 2 -Cl 7 2.29 0.18 0.018 39. LP ( 1)Cl 7 / 57. RY*( 1) P 2 0.52 1.23 0.023 39. LP ( 1)Cl 7 / 58. RY*( 2) P 2 0.78 1.25 0.028 40. LP ( 2)Cl 7 /101. BD*( 1) P 2 -Cl 4 4.42 0.20 0.027 40. LP ( 2)Cl 7 /102. BD*( 1) P 2 -Cl 5 1.68 0.19 0.017 41. LP ( 3)Cl 7 /101. BD*( 1) P 2 -Cl 4 2.04 0.21 0.019 41. LP ( 3)Cl 7 /102. BD*( 1) P 2 -Cl 5 3.04 0.20 0.023 101. BD*( 1) P 2 -Cl 4 / 60. RY*( 4) P 2 1.06 11.54 0.386 101. BD*( 1) P 2 -Cl 4 / 65. RY*( 1)Cl 4 1.63 3.51 0.265 101. BD*( 1) P 2 -Cl 4 / 68. RY*( 4)Cl 4 0.98 3.42 0.203 102. BD*( 1) P 2 -Cl 5 / 60. RY*( 4) P 2 0.67 11.55 0.217 102. BD*( 1) P 2 -Cl 5 / 69. RY*( 1)Cl 5 2.44 3.44 0.225 102. BD*( 1) P 2 -Cl 5 / 72. RY*( 4)Cl 5 1.50 3.72 0.184 103. BD*( 1) P 2 -Cl 7 / 60. RY*( 4) P 2 1.02 11.54 0.384 103. BD*( 1) P 2 -Cl 7 / 77. RY*( 1)Cl 7 1.51 3.61 0.262 103. BD*( 1) P 2 -Cl 7 / 80. RY*( 4)Cl 7 0.90 3.41 0.197 from unit 2 to unit 3 2. BD ( 1) P 2 -Cl 5 /106. BD*( 1) P 3 -Cl 9 0.13 0.29 0.006 28. LP ( 1) P 2 / 64. RY*( 4) P 3 0.09 12.06 0.029 28. LP ( 1) P 2 /106. BD*( 1) P 3 -Cl 9 0.16 0.44 0.008 from unit 2 to unit 4 31. LP ( 2)Cl 4 /107. BD*( 1) C 10 - H 11 0.17 0.77 0.010 31. LP ( 2)Cl 4 /108. BD*( 1) C 10 - H 12 0.15 0.78 0.010 31. LP ( 2)Cl 4 /111. BD*( 1) C 13 - H 14 0.19 0.78 0.011 31. LP ( 2)Cl 4 /112. BD*( 1) C 13 - H 15 0.16 0.78 0.010 32. LP ( 3)Cl 4 /111. BD*( 1) C 13 - H 14 0.15 0.78 0.010 40. LP ( 2)Cl 7 / 97. RY*( 3) C 13 0.05 0.65 0.005 40. LP ( 2)Cl 7 /109. BD*( 1) C 10 - C 13 0.05 0.75 0.006 from unit 3 to unit 1 4. BD ( 1) P 3 -Cl 6 / 24. LP*( 6)Pt 1 1.49 0.39 0.024 4. BD ( 1) P 3 -Cl 6 / 27. LP*( 9)Pt 1 0.08 0.51 0.006 4. BD ( 1) P 3 -Cl 6 / 48. RY*( 1)Pt 1 0.18 1.02 0.012 4. BD ( 1) P 3 -Cl 6 / 49. RY*( 2)Pt 1 0.29 1.32 0.018 4. BD ( 1) P 3 -Cl 6 / 50. RY*( 3)Pt 1 0.09 1.29 0.009 4. BD ( 1) P 3 -Cl 6 / 52. RY*( 5)Pt 1 0.18 1.12 0.013 5. BD ( 1) P 3 -Cl 8 / 24. LP*( 6)Pt 1 1.02 0.39 0.020 5. BD ( 1) P 3 -Cl 8 / 48. RY*( 1)Pt 1 0.21 1.03 0.013 5. BD ( 1) P 3 -Cl 8 / 49. RY*( 2)Pt 1 0.41 1.32 0.021 5. BD ( 1) P 3 -Cl 8 / 50. RY*( 3)Pt 1 0.06 1.29 0.008 5. BD ( 1) P 3 -Cl 8 / 52. RY*( 5)Pt 1 0.21 1.12 0.014 6. BD ( 1) P 3 -Cl 9 / 24. LP*( 6)Pt 1 0.77 0.39 0.018 6. BD ( 1) P 3 -Cl 9 / 26. LP*( 8)Pt 1 0.13 0.57 0.008 6. BD ( 1) P 3 -Cl 9 / 48. RY*( 1)Pt 1 0.26 1.03 0.015 6. BD ( 1) P 3 -Cl 9 / 49. RY*( 2)Pt 1 0.24 1.32 0.016 6. BD ( 1) P 3 -Cl 9 / 52. RY*( 5)Pt 1 0.44 1.13 0.020 29. LP ( 1) P 3 / 24. LP*( 6)Pt 1 52.83 0.48 0.155 29. LP ( 1) P 3 / 25. LP*( 7)Pt 1 18.14 0.78 0.109 29. LP ( 1) P 3 / 26. LP*( 8)Pt 1 0.17 0.66 0.010 29. LP ( 1) P 3 / 27. LP*( 9)Pt 1 0.10 0.60 0.007 29. LP ( 1) P 3 / 49. RY*( 2)Pt 1 0.75 1.41 0.031 29. LP ( 1) P 3 / 50. RY*( 3)Pt 1 0.12 1.39 0.012 29. LP ( 1) P 3 / 52. RY*( 5)Pt 1 0.38 1.22 0.020 29. LP ( 1) P 3 / 56. RY*( 9)Pt 1 0.09 1.80 0.012 36. LP ( 1)Cl 6 / 24. LP*( 6)Pt 1 0.55 0.64 0.019 36. LP ( 1)Cl 6 / 25. LP*( 7)Pt 1 1.42 0.93 0.033 36. LP ( 1)Cl 6 / 27. LP*( 9)Pt 1 0.07 0.76 0.006 37. LP ( 2)Cl 6 / 25. LP*( 7)Pt 1 0.08 0.54 0.006 37. LP ( 2)Cl 6 / 27. LP*( 9)Pt 1 0.25 0.37 0.009 37. LP ( 2)Cl 6 / 48. RY*( 1)Pt 1 0.18 0.89 0.012 42. LP ( 1)Cl 8 / 24. LP*( 6)Pt 1 0.43 0.64 0.017 42. LP ( 1)Cl 8 / 25. LP*( 7)Pt 1 1.53 0.93 0.034 43. LP ( 2)Cl 8 / 25. LP*( 7)Pt 1 0.11 0.54 0.007 43. LP ( 2)Cl 8 / 26. LP*( 8)Pt 1 0.07 0.42 0.005 43. LP ( 2)Cl 8 / 27. LP*( 9)Pt 1 0.13 0.37 0.006 43. LP ( 2)Cl 8 / 48. RY*( 1)Pt 1 0.12 0.88 0.009 44. LP ( 3)Cl 8 / 25. LP*( 7)Pt 1 0.09 0.54 0.006 44. LP ( 3)Cl 8 / 27. LP*( 9)Pt 1 0.18 0.36 0.007 44. LP ( 3)Cl 8 / 48. RY*( 1)Pt 1 0.11 0.88 0.009 45. LP ( 1)Cl 9 / 24. LP*( 6)Pt 1 0.47 0.64 0.018 45. LP ( 1)Cl 9 / 25. LP*( 7)Pt 1 1.49 0.93 0.034 45. LP ( 1)Cl 9 / 26. LP*( 8)Pt 1 0.20 0.81 0.011 46. LP ( 2)Cl 9 / 25. LP*( 7)Pt 1 0.10 0.55 0.007 46. LP ( 2)Cl 9 / 26. LP*( 8)Pt 1 0.90 0.43 0.018 46. LP ( 2)Cl 9 / 48. RY*( 1)Pt 1 0.13 0.89 0.010 104. BD*( 1) P 3 -Cl 6 / 24. LP*( 6)Pt 1 21.02 0.06 0.052 104. BD*( 1) P 3 -Cl 6 / 25. LP*( 7)Pt 1 0.09 0.35 0.013 104. BD*( 1) P 3 -Cl 6 / 26. LP*( 8)Pt 1 0.12 0.23 0.013 104. BD*( 1) P 3 -Cl 6 / 27. LP*( 9)Pt 1 0.33 0.17 0.020 104. BD*( 1) P 3 -Cl 6 / 52. RY*( 5)Pt 1 0.10 0.79 0.024 104. BD*( 1) P 3 -Cl 6 / 55. RY*( 8)Pt 1 0.13 2.28 0.047 105. BD*( 1) P 3 -Cl 8 / 24. LP*( 6)Pt 1 17.49 0.05 0.046 105. BD*( 1) P 3 -Cl 8 / 25. LP*( 7)Pt 1 0.05 0.35 0.010 105. BD*( 1) P 3 -Cl 8 / 26. LP*( 8)Pt 1 0.13 0.23 0.014 105. BD*( 1) P 3 -Cl 8 / 27. LP*( 9)Pt 1 0.35 0.17 0.021 105. BD*( 1) P 3 -Cl 8 / 49. RY*( 2)Pt 1 0.07 0.98 0.023 105. BD*( 1) P 3 -Cl 8 / 52. RY*( 5)Pt 1 0.06 0.79 0.019 105. BD*( 1) P 3 -Cl 8 / 53. RY*( 6)Pt 1 0.15 0.74 0.029 105. BD*( 1) P 3 -Cl 8 / 55. RY*( 8)Pt 1 0.08 2.28 0.039 105. BD*( 1) P 3 -Cl 8 / 56. RY*( 9)Pt 1 0.07 1.37 0.028 106. BD*( 1) P 3 -Cl 9 / 24. LP*( 6)Pt 1 13.72 0.05 0.041 106. BD*( 1) P 3 -Cl 9 / 26. LP*( 8)Pt 1 0.23 0.22 0.019 106. BD*( 1) P 3 -Cl 9 / 52. RY*( 5)Pt 1 0.21 0.78 0.038 106. BD*( 1) P 3 -Cl 9 / 55. RY*( 8)Pt 1 0.07 2.28 0.038 from unit 3 to unit 2 6. BD ( 1) P 3 -Cl 9 / 58. RY*( 2) P 2 0.05 1.02 0.006 6. BD ( 1) P 3 -Cl 9 /102. BD*( 1) P 2 -Cl 5 0.10 0.35 0.006 29. LP ( 1) P 3 / 60. RY*( 4) P 2 0.25 11.99 0.051 29. LP ( 1) P 3 /101. BD*( 1) P 2 -Cl 4 0.06 0.45 0.005 29. LP ( 1) P 3 /102. BD*( 1) P 2 -Cl 5 0.18 0.44 0.008 37. LP ( 2)Cl 6 /103. BD*( 1) P 2 -Cl 7 0.10 0.22 0.004 104. BD*( 1) P 3 -Cl 6 /102. BD*( 1) P 2 -Cl 5 0.08 0.01 0.002 105. BD*( 1) P 3 -Cl 8 /102. BD*( 1) P 2 -Cl 5 0.50 0.01 0.004 106. BD*( 1) P 3 -Cl 9 /101. BD*( 1) P 2 -Cl 4 0.74 0.02 0.009 106. BD*( 1) P 3 -Cl 9 /103. BD*( 1) P 2 -Cl 7 0.06 0.02 0.002 within unit 3 4. BD ( 1) P 3 -Cl 6 / 64. RY*( 4) P 3 0.82 11.96 0.089 4. BD ( 1) P 3 -Cl 6 /105. BD*( 1) P 3 -Cl 8 0.55 0.33 0.013 4. BD ( 1) P 3 -Cl 6 /106. BD*( 1) P 3 -Cl 9 0.60 0.34 0.013 5. BD ( 1) P 3 -Cl 8 / 64. RY*( 4) P 3 0.86 11.96 0.091 5. BD ( 1) P 3 -Cl 8 /104. BD*( 1) P 3 -Cl 6 0.56 0.33 0.013 5. BD ( 1) P 3 -Cl 8 /106. BD*( 1) P 3 -Cl 9 0.57 0.34 0.013 6. BD ( 1) P 3 -Cl 9 / 64. RY*( 4) P 3 0.82 11.96 0.089 6. BD ( 1) P 3 -Cl 9 /104. BD*( 1) P 3 -Cl 6 0.57 0.34 0.013 6. BD ( 1) P 3 -Cl 9 /105. BD*( 1) P 3 -Cl 8 0.54 0.34 0.013 29. LP ( 1) P 3 / 64. RY*( 4) P 3 7.42 12.06 0.280 29. LP ( 1) P 3 / 81. RY*( 1)Cl 8 0.51 3.67 0.041 29. LP ( 1) P 3 / 85. RY*( 1)Cl 9 0.56 3.75 0.043 36. LP ( 1)Cl 6 / 62. RY*( 2) P 3 0.96 1.31 0.032 37. LP ( 2)Cl 6 /105. BD*( 1) P 3 -Cl 8 1.76 0.20 0.017 37. LP ( 2)Cl 6 /106. BD*( 1) P 3 -Cl 9 3.77 0.20 0.025 38. LP ( 3)Cl 6 /105. BD*( 1) P 3 -Cl 8 4.67 0.19 0.027 38. LP ( 3)Cl 6 /106. BD*( 1) P 3 -Cl 9 2.34 0.19 0.019 42. LP ( 1)Cl 8 / 63. RY*( 3) P 3 1.04 1.29 0.033 43. LP ( 2)Cl 8 /106. BD*( 1) P 3 -Cl 9 6.13 0.20 0.032 44. LP ( 3)Cl 8 /104. BD*( 1) P 3 -Cl 6 6.46 0.19 0.032 45. LP ( 1)Cl 9 / 62. RY*( 2) P 3 0.84 1.31 0.030 45. LP ( 1)Cl 9 / 63. RY*( 3) P 3 0.66 1.29 0.026 46. LP ( 2)Cl 9 /104. BD*( 1) P 3 -Cl 6 1.85 0.20 0.018 46. LP ( 2)Cl 9 /105. BD*( 1) P 3 -Cl 8 3.49 0.20 0.025 47. LP ( 3)Cl 9 /104. BD*( 1) P 3 -Cl 6 4.44 0.19 0.027 47. LP ( 3)Cl 9 /105. BD*( 1) P 3 -Cl 8 2.63 0.19 0.021 104. BD*( 1) P 3 -Cl 6 / 73. RY*( 1)Cl 6 2.43 3.19 0.243 104. BD*( 1) P 3 -Cl 6 / 76. RY*( 4)Cl 6 1.59 3.88 0.217 105. BD*( 1) P 3 -Cl 8 / 81. RY*( 1)Cl 8 2.33 3.24 0.245 105. BD*( 1) P 3 -Cl 8 / 84. RY*( 4)Cl 8 1.53 3.88 0.217 106. BD*( 1) P 3 -Cl 9 / 85. RY*( 1)Cl 9 2.29 3.31 0.255 106. BD*( 1) P 3 -Cl 9 / 88. RY*( 4)Cl 9 1.45 3.78 0.217 from unit 3 to unit 4 4. BD ( 1) P 3 -Cl 6 / 95. RY*( 1) C 13 0.07 0.88 0.007 5. BD ( 1) P 3 -Cl 8 / 90. RY*( 2) C 10 0.06 0.91 0.006 5. BD ( 1) P 3 -Cl 8 / 92. RY*( 4) C 10 0.09 1.26 0.009 5. BD ( 1) P 3 -Cl 8 / 93. RY*( 1) H 11 0.07 1.37 0.009 5. BD ( 1) P 3 -Cl 8 / 94. RY*( 1) H 12 0.06 1.37 0.008 5. BD ( 1) P 3 -Cl 8 /110. BD*( 2) C 10 - C 13 0.16 0.43 0.008 6. BD ( 1) P 3 -Cl 9 / 89. RY*( 1) C 10 0.06 0.88 0.007 29. LP ( 1) P 3 / 96. RY*( 2) C 13 0.12 1.06 0.010 29. LP ( 1) P 3 / 98. RY*( 4) C 13 0.08 1.30 0.009 29. LP ( 1) P 3 /110. BD*( 2) C 10 - C 13 0.51 0.52 0.015 29. LP ( 1) P 3 /111. BD*( 1) C 13 - H 14 0.10 1.03 0.009 105. BD*( 1) P 3 -Cl 8 /110. BD*( 2) C 10 - C 13 0.45 0.09 0.012 from unit 4 to unit 1 7. BD ( 1) C 10 - H 11 / 24. LP*( 6)Pt 1 3.04 0.47 0.038 7. BD ( 1) C 10 - H 11 / 25. LP*( 7)Pt 1 1.74 0.76 0.033 7. BD ( 1) C 10 - H 11 / 26. LP*( 8)Pt 1 0.42 0.64 0.015 7. BD ( 1) C 10 - H 11 / 27. LP*( 9)Pt 1 0.43 0.59 0.014 8. BD ( 1) C 10 - H 12 / 24. LP*( 6)Pt 1 3.08 0.47 0.039 8. BD ( 1) C 10 - H 12 / 25. LP*( 7)Pt 1 1.69 0.76 0.032 8. BD ( 1) C 10 - H 12 / 26. LP*( 8)Pt 1 0.39 0.64 0.014 8. BD ( 1) C 10 - H 12 / 27. LP*( 9)Pt 1 0.56 0.59 0.016 8. BD ( 1) C 10 - H 12 / 51. RY*( 4)Pt 1 0.09 0.93 0.008 9. BD ( 1) C 10 - C 13 / 24. LP*( 6)Pt 1 8.08 0.64 0.074 9. BD ( 1) C 10 - C 13 / 25. LP*( 7)Pt 1 2.67 0.93 0.045 9. BD ( 1) C 10 - C 13 / 26. LP*( 8)Pt 1 0.29 0.82 0.014 9. BD ( 1) C 10 - C 13 / 27. LP*( 9)Pt 1 0.09 0.76 0.008 9. BD ( 1) C 10 - C 13 / 48. RY*( 1)Pt 1 0.12 1.28 0.011 9. BD ( 1) C 10 - C 13 / 49. RY*( 2)Pt 1 0.09 1.57 0.011 9. BD ( 1) C 10 - C 13 / 53. RY*( 6)Pt 1 0.08 1.33 0.009 10. BD ( 2) C 10 - C 13 / 24. LP*( 6)Pt 1 100.65 0.28 0.156 10. BD ( 2) C 10 - C 13 / 25. LP*( 7)Pt 1 9.83 0.57 0.071 10. BD ( 2) C 10 - C 13 / 26. LP*( 8)Pt 1 1.39 0.45 0.024 10. BD ( 2) C 10 - C 13 / 27. LP*( 9)Pt 1 0.07 0.40 0.005 10. BD ( 2) C 10 - C 13 / 48. RY*( 1)Pt 1 0.70 0.91 0.025 10. BD ( 2) C 10 - C 13 / 49. RY*( 2)Pt 1 1.20 1.21 0.037 10. BD ( 2) C 10 - C 13 / 50. RY*( 3)Pt 1 1.26 1.18 0.038 10. BD ( 2) C 10 - C 13 / 51. RY*( 4)Pt 1 0.23 0.75 0.013 10. BD ( 2) C 10 - C 13 / 53. RY*( 6)Pt 1 0.27 0.96 0.016 10. BD ( 2) C 10 - C 13 / 54. RY*( 7)Pt 1 0.37 0.81 0.017 10. BD ( 2) C 10 - C 13 / 55. RY*( 8)Pt 1 2.40 2.51 0.076 10. BD ( 2) C 10 - C 13 / 56. RY*( 9)Pt 1 1.95 1.59 0.054 11. BD ( 1) C 13 - H 14 / 24. LP*( 6)Pt 1 4.00 0.46 0.044 11. BD ( 1) C 13 - H 14 / 25. LP*( 7)Pt 1 2.20 0.75 0.037 11. BD ( 1) C 13 - H 14 / 49. RY*( 2)Pt 1 0.06 1.39 0.008 11. BD ( 1) C 13 - H 14 / 50. RY*( 3)Pt 1 0.08 1.37 0.009 11. BD ( 1) C 13 - H 14 / 52. RY*( 5)Pt 1 0.06 1.20 0.007 12. BD ( 1) C 13 - H 15 / 24. LP*( 6)Pt 1 3.78 0.46 0.043 12. BD ( 1) C 13 - H 15 / 25. LP*( 7)Pt 1 1.95 0.76 0.035 12. BD ( 1) C 13 - H 15 / 26. LP*( 8)Pt 1 0.09 0.64 0.007 12. BD ( 1) C 13 - H 15 / 27. LP*( 9)Pt 1 0.10 0.58 0.007 12. BD ( 1) C 13 - H 15 / 51. RY*( 4)Pt 1 0.05 0.93 0.006 17. CR ( 1) C 10 / 24. LP*( 6)Pt 1 1.62 10.04 0.131 17. CR ( 1) C 10 / 25. LP*( 7)Pt 1 1.97 10.34 0.130 17. CR ( 1) C 10 / 26. LP*( 8)Pt 1 0.33 10.22 0.053 17. CR ( 1) C 10 / 27. LP*( 9)Pt 1 0.39 10.16 0.057 17. CR ( 1) C 10 / 56. RY*( 9)Pt 1 0.12 11.36 0.032 18. CR ( 1) C 13 / 24. LP*( 6)Pt 1 1.79 10.04 0.137 18. CR ( 1) C 13 / 25. LP*( 7)Pt 1 2.81 10.33 0.155 18. CR ( 1) C 13 / 55. RY*( 8)Pt 1 0.09 12.26 0.030 18. CR ( 1) C 13 / 56. RY*( 9)Pt 1 0.05 11.35 0.021 110. BD*( 2) C 10 - C 13 / 25. LP*( 7)Pt 1 0.10 0.25 0.011 110. BD*( 2) C 10 - C 13 / 26. LP*( 8)Pt 1 0.78 0.13 0.023 110. BD*( 2) C 10 - C 13 / 27. LP*( 9)Pt 1 4.44 0.08 0.045 from unit 4 to unit 2 10. BD ( 2) C 10 - C 13 / 60. RY*( 4) P 2 0.11 11.79 0.035 10. BD ( 2) C 10 - C 13 / 65. RY*( 1)Cl 4 0.06 3.76 0.014 10. BD ( 2) C 10 - C 13 / 77. RY*( 1)Cl 7 0.08 3.86 0.017 10. BD ( 2) C 10 - C 13 / 78. RY*( 2)Cl 7 0.11 1.42 0.012 10. BD ( 2) C 10 - C 13 /102. BD*( 1) P 2 -Cl 5 1.04 0.24 0.014 11. BD ( 1) C 13 - H 14 /102. BD*( 1) P 2 -Cl 5 0.05 0.42 0.004 from unit 4 to unit 3 7. BD ( 1) C 10 - H 11 / 63. RY*( 3) P 3 0.06 1.12 0.007 10. BD ( 2) C 10 - C 13 / 64. RY*( 4) P 3 0.07 11.85 0.028 10. BD ( 2) C 10 - C 13 /104. BD*( 1) P 3 -Cl 6 0.05 0.22 0.003 10. BD ( 2) C 10 - C 13 /105. BD*( 1) P 3 -Cl 8 0.39 0.23 0.009 11. BD ( 1) C 13 - H 14 /104. BD*( 1) P 3 -Cl 6 0.06 0.41 0.005 11. BD ( 1) C 13 - H 14 /105. BD*( 1) P 3 -Cl 8 0.06 0.41 0.005 within unit 4 7. BD ( 1) C 10 - H 11 / 95. RY*( 1) C 13 0.65 0.96 0.022 7. BD ( 1) C 10 - H 11 /111. BD*( 1) C 13 - H 14 3.48 1.01 0.053 7. BD ( 1) C 10 - H 11 /112. BD*( 1) C 13 - H 15 0.65 1.01 0.023 8. BD ( 1) C 10 - H 12 / 95. RY*( 1) C 13 0.94 0.95 0.027 8. BD ( 1) C 10 - H 12 /111. BD*( 1) C 13 - H 14 0.67 1.01 0.023 8. BD ( 1) C 10 - H 12 /112. BD*( 1) C 13 - H 15 3.62 1.00 0.054 11. BD ( 1) C 13 - H 14 / 89. RY*( 1) C 10 0.92 0.95 0.026 11. BD ( 1) C 13 - H 14 /107. BD*( 1) C 10 - H 11 3.75 1.00 0.055 11. BD ( 1) C 13 - H 14 /108. BD*( 1) C 10 - H 12 0.67 1.00 0.023 12. BD ( 1) C 13 - H 15 / 89. RY*( 1) C 10 0.54 0.95 0.020 12. BD ( 1) C 13 - H 15 /107. BD*( 1) C 10 - H 11 0.64 1.00 0.023 12. BD ( 1) C 13 - H 15 /108. BD*( 1) C 10 - H 12 3.62 1.00 0.054 17. CR ( 1) C 10 / 93. RY*( 1) H 11 0.69 11.02 0.078 17. CR ( 1) C 10 / 94. RY*( 1) H 12 0.74 11.03 0.081 17. CR ( 1) C 10 / 97. RY*( 3) C 13 1.18 10.47 0.099 18. CR ( 1) C 13 / 91. RY*( 3) C 10 1.41 10.43 0.108 18. CR ( 1) C 13 / 99. RY*( 1) H 14 0.77 11.02 0.082 18. CR ( 1) C 13 /100. RY*( 1) H 15 0.69 11.02 0.078 110. BD*( 2) C 10 - C 13 / 90. RY*( 2) C 10 1.07 0.48 0.056 110. BD*( 2) C 10 - C 13 / 96. RY*( 2) C 13 0.85 0.54 0.053 110. BD*( 2) C 10 - C 13 /107. BD*( 1) C 10 - H 11 0.62 0.50 0.043 110. BD*( 2) C 10 - C 13 /108. BD*( 1) C 10 - H 12 0.62 0.50 0.043 110. BD*( 2) C 10 - C 13 /109. BD*( 1) C 10 - C 13 0.68 0.48 0.045 110. BD*( 2) C 10 - C 13 /111. BD*( 1) C 13 - H 14 0.68 0.50 0.045 110. BD*( 2) C 10 - C 13 /112. BD*( 1) C 13 - H 15 0.68 0.50 0.045 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Pt) 13. CR ( 1)Pt 1 1.99678 -3.90504 24(g),104(r),105(r),106(r) 102(r),61(r),90(r),59(r) 96(r),58(r) 14. CR ( 2)Pt 1 1.99645 -2.17342 104(r),105(r),102(r),110(r) 61(r),111(r),107(r),59(r) 106(r),58(r),112(r) 15. CR ( 3)Pt 1 1.99623 -2.17787 106(r),102(r),105(r),104(r) 61(r),59(r),111(r) 16. CR ( 4)Pt 1 1.99611 -2.16832 110(r),105(r),112(r),104(r) 108(r) 19. LP ( 1)Pt 1 1.98751 -0.31086 103(r),24(g),89(r),107(r) 108(r),101(r),96(r),61(r) 20. LP ( 2)Pt 1 1.92856 -0.31848 105(r),104(r),106(r),24(g) 102(r),110(r),96(r),90(r) 61(r),111(r),64(r),107(r) 108(r),63(r) 21. LP ( 3)Pt 1 1.88135 -0.32767 104(r),106(r),112(r),95(r) 111(r),101(r),107(r),108(r) 89(r),102(r),103(r),64(r) 61(r),110(r),60(r),100(r) 22. LP ( 4)Pt 1 1.83892 -0.32432 102(r),24(g),106(r),96(r) 61(r),90(r),60(r),64(r) 105(r),108(r),103(r),59(r) 58(r),81(r),111(r),104(r) 101(r),78(r),97(r),73(r) 23. LP ( 5)Pt 1 1.71809 -0.32192 110(r),105(r),96(r),90(r) 64(r),97(r),61(r),91(r) 111(r),102(r),107(r),89(r) 112(r),109(r),108(r),101(r) 24. LP*( 6)Pt 1 0.48358 -0.11071 104(r),102(r),105(r),106(r) 64(r),49(g),56(g),55(g) 60(r),50(g),27(g),51(g) 59(r),52(g),110(r),97(r) 78(r),99(r),94(r),74(r) 93(r),100(r),77(r),82(r) 86(r),103(r),69(r),79(r) 108(r),107(r),58(r),72(r) 91(r),76(r),67(r),80(r) 65(r),66(r),111(r),68(r) 62(r),84(r),85(r),88(r) 112(r) 25. LP*( 7)Pt 1 0.07964 0.18129 26. LP*( 8)Pt 1 0.04976 0.06313 27. LP*( 9)Pt 1 0.02124 0.00849 48. RY*( 1)Pt 1 0.00306 0.52455 49. RY*( 2)Pt 1 0.00122 0.81823 50. RY*( 3)Pt 1 0.00085 0.79386 51. RY*( 4)Pt 1 0.00081 0.35600 52. RY*( 5)Pt 1 0.00073 0.62358 53. RY*( 6)Pt 1 0.00058 0.57292 54. RY*( 7)Pt 1 0.00054 0.41924 55. RY*( 8)Pt 1 0.00027 2.11633 56. RY*( 9)Pt 1 0.00016 1.20398 ------------------------------- Total Lewis 77.34001 ( 99.1762%) Valence non-Lewis 0.63422 ( 0.8133%) Rydberg non-Lewis 0.00823 ( 0.0106%) ------------------------------- Total unit 1 77.98246 (100.0000%) Charge unit 1 0.01754 Molecular unit 2 (PCl3) 1. BD ( 1) P 2 -Cl 4 1.99566 -0.48299 26(r),24(r),27(r),55(r) 53(r),50(r),106(r) 2. BD ( 1) P 2 -Cl 5 1.99026 -0.45279 24(r),102(g),106(r),26(r) 3. BD ( 1) P 2 -Cl 7 1.99652 -0.48187 26(r),24(r),50(r),51(r) 27(r),49(r) 28. LP ( 1) P 2 1.95723 -0.60325 26(r),24(r),60(g),27(r) 65(v),77(v),106(r),55(r) 56(r),64(r),25(r),50(r) 30. LP ( 1)Cl 4 1.99432 -0.74436 57(v),26(r),25(r),27(r) 24(r) 31. LP ( 2)Cl 4 1.95379 -0.35006 102(v),25(r),27(r),111(r) 107(r),112(r),108(r),26(r) 24(r) 32. LP ( 3)Cl 4 1.94306 -0.34262 103(v),111(r),27(r) 33. LP ( 1)Cl 5 1.99577 -0.73760 59(v),26(r),58(v),24(r) 34. LP ( 2)Cl 5 1.93998 -0.31845 103(v),101(v) 35. LP ( 3)Cl 5 1.93726 -0.32015 101(v),103(v) 39. LP ( 1)Cl 7 1.99351 -0.73701 26(r),58(v),57(v),24(r) 27(r),25(r),55(r) 40. LP ( 2)Cl 7 1.94339 -0.33961 101(v),102(v),25(r),26(r) 24(r),27(r),97(r),109(r) 41. LP ( 3)Cl 7 1.93134 -0.35459 102(v),101(v),27(r),26(r) 24(r) 57. RY*( 1) P 2 0.00395 0.49789 58. RY*( 2) P 2 0.00382 0.51079 59. RY*( 3) P 2 0.00301 0.60944 60. RY*( 4) P 2 0.00069 11.39629 65. RY*( 1)Cl 4 0.00064 3.36739 66. RY*( 2)Cl 4 0.00011 0.84878 67. RY*( 3)Cl 4 0.00007 1.09046 68. RY*( 4)Cl 4 0.00002 3.27755 69. RY*( 1)Cl 5 0.00063 3.29033 70. RY*( 2)Cl 5 0.00007 0.73905 71. RY*( 3)Cl 5 0.00005 0.71828 72. RY*( 4)Cl 5 0.00001 3.56237 77. RY*( 1)Cl 7 0.00064 3.46962 78. RY*( 2)Cl 7 0.00012 1.02770 79. RY*( 3)Cl 7 0.00008 0.86689 80. RY*( 4)Cl 7 0.00001 3.27373 101. BD*( 1) P 2 -Cl 4 0.12983 -0.14167 103(g),65(g),60(g),68(g) 106(r),52(r),54(r) 102. BD*( 1) P 2 -Cl 5 0.26330 -0.15302 24(r),69(g),106(r),72(g) 26(r),60(g),105(r),27(r) 52(r),51(r) 103. BD*( 1) P 2 -Cl 7 0.12596 -0.14080 101(g),77(g),60(g),80(g) 52(r),54(r) ------------------------------- Total Lewis 65.57210 ( 99.1937%) Valence non-Lewis 0.51910 ( 0.7853%) Rydberg non-Lewis 0.01394 ( 0.0211%) ------------------------------- Total unit 2 66.10513 (100.0000%) Charge unit 2 -0.10513 Molecular unit 3 (PCl3) 4. BD ( 1) P 3 -Cl 6 1.96917 -0.49870 24(r),64(g),106(g),105(g) 49(r),52(r),48(r),50(r) 27(r),95(r) 5. BD ( 1) P 3 -Cl 8 1.97072 -0.50052 24(r),64(g),106(g),104(g) 49(r),48(r),52(r),110(r) 92(r),93(r),50(r),90(r) 94(r) 6. BD ( 1) P 3 -Cl 9 1.97029 -0.50450 24(r),64(g),104(g),105(g) 52(r),48(r),49(r),26(r) 102(r),89(r),58(r) 29. LP ( 1) P 3 1.81124 -0.59533 24(r),25(r),64(g),49(r) 85(v),81(v),110(r),52(r) 60(r),26(r),102(r),50(r) 96(r),27(r),111(r),56(r) 98(r),101(r) 36. LP ( 1)Cl 6 1.99327 -0.75192 25(r),62(v),24(r),27(r) 37. LP ( 2)Cl 6 1.94748 -0.36275 106(v),105(v),27(r),48(r) 103(r),25(r) 38. LP ( 3)Cl 6 1.94324 -0.34894 105(v),106(v) 42. LP ( 1)Cl 8 1.99337 -0.75202 25(r),63(v),24(r) 43. LP ( 2)Cl 8 1.94463 -0.35753 106(v),27(r),48(r),25(r) 26(r) 44. LP ( 3)Cl 8 1.94246 -0.35528 104(v),27(r),48(r),25(r) 45. LP ( 1)Cl 9 1.99288 -0.75097 25(r),62(v),63(v),24(r) 26(r) 46. LP ( 2)Cl 9 1.94659 -0.36631 105(v),104(v),26(r),48(r) 25(r) 47. LP ( 3)Cl 9 1.94410 -0.35156 104(v),105(v) 61. RY*( 1) P 3 0.00627 0.60984 62. RY*( 2) P 3 0.00416 0.55433 63. RY*( 3) P 3 0.00406 0.54275 64. RY*( 4) P 3 0.00048 11.45999 73. RY*( 1)Cl 6 0.00074 3.02033 74. RY*( 2)Cl 6 0.00012 0.89380 75. RY*( 3)Cl 6 0.00008 0.71966 76. RY*( 4)Cl 6 0.00003 3.70994 81. RY*( 1)Cl 8 0.00077 3.07552 82. RY*( 2)Cl 8 0.00013 0.88123 83. RY*( 3)Cl 8 0.00008 0.74044 84. RY*( 4)Cl 8 0.00002 3.71912 85. RY*( 1)Cl 9 0.00087 3.15130 86. RY*( 2)Cl 9 0.00012 0.95776 87. RY*( 3)Cl 9 0.00008 0.69862 88. RY*( 4)Cl 9 0.00002 3.61667 104. BD*( 1) P 3 -Cl 6 0.20821 -0.16605 24(r),105(g),73(g),76(g) 106(g),27(r),55(r),52(r) 26(r),25(r) 105. BD*( 1) P 3 -Cl 8 0.20042 -0.16377 24(r),104(g),81(g),84(g) 106(g),27(r),102(r),110(r) 53(r),26(r),55(r),56(r) 49(r),52(r) 106. BD*( 1) P 3 -Cl 9 0.18546 -0.16127 24(r),85(g),102(r),88(g) 105(g),104(g),101(r),52(r) 26(r),55(r) ------------------------------- Total Lewis 65.36943 ( 99.0723%) Valence non-Lewis 0.59409 ( 0.9004%) Rydberg non-Lewis 0.01803 ( 0.0273%) ------------------------------- Total unit 3 65.98155 (100.0000%) Charge unit 3 0.01845 Molecular unit 4 (C2H4) 7. BD ( 1) C 10 - H 11 1.98163 -0.57922 24(r),111(v),25(r),95(v) 112(v),26(r),27(r),63(r) 8. BD ( 1) C 10 - H 12 1.98126 -0.57655 24(r),112(v),25(r),95(v) 111(v),27(r),26(r),51(r) 9. BD ( 1) C 10 - C 13 1.99526 -0.75349 24(r),25(r),26(r),48(r) 49(r),27(r),53(r) 10. BD ( 2) C 10 - C 13 1.67638 -0.38979 24(r),25(r),55(r),56(r) 26(r),50(r),49(r),102(r) 48(r),54(r),105(r),53(r) 51(r),78(r),60(r),77(r) 27(r),64(r),65(r) 11. BD ( 1) C 13 - H 14 1.97869 -0.57278 24(r),107(v),25(r),89(v) 108(v),50(r),105(r),49(r) 104(r),52(r),102(r) 12. BD ( 1) C 13 - H 15 1.97922 -0.57503 24(r),108(v),25(r),107(v) 89(v),27(r),26(r),51(r) 17. CR ( 1) C 10 1.99931 -10.15540 24(r),25(r),97(v),94(v) 93(v),27(r),26(r),56(r) 18. CR ( 1) C 13 1.99929 -10.14652 25(r),24(r),91(v),99(v) 100(v),55(r),56(r) 89. RY*( 1) C 10 0.00468 0.37474 90. RY*( 2) C 10 0.00373 0.40680 91. RY*( 3) C 10 0.00112 0.28093 92. RY*( 4) C 10 0.00037 0.76399 93. RY*( 1) H 11 0.00101 0.86833 94. RY*( 1) H 12 0.00135 0.87312 95. RY*( 1) C 13 0.00535 0.37821 96. RY*( 2) C 13 0.00349 0.46796 97. RY*( 3) C 13 0.00163 0.31274 98. RY*( 4) C 13 0.00033 0.70114 99. RY*( 1) H 14 0.00131 0.87845 100. RY*( 1) H 15 0.00090 0.87198 107. BD*( 1) C 10 - H 11 0.01474 0.42417 108. BD*( 1) C 10 - H 12 0.01466 0.42965 109. BD*( 1) C 10 - C 13 0.00177 0.40823 110. BD*( 2) C 10 - C 13 0.25342 -0.07126 27(r),90(g),96(g),109(g) 26(r),111(g),112(g),107(g) 108(g),24(r),105(r),25(r) 111. BD*( 1) C 13 - H 14 0.01525 0.43291 112. BD*( 1) C 13 - H 15 0.01469 0.42655 ------------------------------- Total Lewis 15.59105 ( 97.8669%) Valence non-Lewis 0.31453 ( 1.9743%) Rydberg non-Lewis 0.02529 ( 0.1587%) ------------------------------- Total unit 4 15.93086 (100.0000%) Charge unit 4 0.06914 1|1|UNPC-UNK|SP|RB3LYP|LANL2DZ|C2H4Cl6P2Pt1|PCUSER|08-Feb-2011|0||# b3 lyp/lanl2dz pop=(nbo,full) geom=connectivity||Title Card Required||0,1 |Pt,0,0.266999,-1.09938,0.160298|P,0,-1.957155,0.884083,-0.176843|P,0, 2.019169,0.626648,-0.071025|Cl,0,-3.379782,-0.640315,-1.381002|Cl,0,-3 .382974,2.879916,-0.363662|Cl,0,1.954433,2.213292,-1.865403|Cl,0,-2.54 6742,0.274925,2.07609|Cl,0,2.514221,2.066568,1.772393|Cl,0,4.183954,-0 .300673,-0.42847|C,0,-0.341312,-2.897069,-0.982071|H,0,0.551024,-3.510 661,-1.191772|H,0,-0.943607,-2.597728,-1.85579|C,0,-0.937761,-2.924826 ,0.313013|H,0,-2.005464,-2.677801,0.418631|H,0,-0.516535,-3.584906,1.0 88962||Version=IA32W-G03RevE.01|State=1-A|HF=-300.466915|RMSD=7.283e-0 05|Thermal=0.|Dipole=0.6134936,-2.104389,-0.2157903|PG=C01 [X(C2H4Cl6P 2Pt1)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Tue Feb 08 15:55:11 2011.