Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/25710/Gau-20804.inp -scrdir=/home/scan-user-1/run/25710/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 20805. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 11-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3634344.cx1/rwf %NoSave ---------------------------------------------------------------------- # freq b3lyp/lanl2dz geom=connectivity int=ultrafine scf=conver=9 extr abasis pop=(full,nbo) ---------------------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=6,6=3,10=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; --------------------- MOCO trans freq extra --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Mo 0. 0.06167 0.00075 C -0.00006 -1.99425 -0.00306 C -0.00002 2.11911 0.00517 C 0.0002 0.08608 2.05764 C -0.00015 0.0943 -2.05602 O 0.00037 0.12038 3.23158 O -0.00002 3.29287 0.00791 O -0.00024 0.13327 -3.22983 O -0.00013 -3.16952 -0.00505 P 2.42121 -0.00741 -0.00015 P -2.42121 -0.00737 -0.00003 Cl 3.34753 -1.0089 -1.62118 Cl 3.51959 1.80297 -0.00256 Cl 3.35003 -1.00626 1.62104 Cl -3.51972 1.80292 -0.00457 Cl -3.35012 -1.0045 1.62217 Cl -3.34729 -1.01069 -1.62008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.061665 0.000750 2 6 0 -0.000056 -1.994247 -0.003061 3 6 0 -0.000018 2.119106 0.005165 4 6 0 0.000203 0.086076 2.057645 5 6 0 -0.000147 0.094300 -2.056022 6 8 0 0.000367 0.120383 3.231583 7 8 0 -0.000020 3.292875 0.007906 8 8 0 -0.000237 0.133265 -3.229829 9 8 0 -0.000126 -3.169522 -0.005045 10 15 0 2.421211 -0.007408 -0.000152 11 15 0 -2.421211 -0.007368 -0.000030 12 17 0 3.347526 -1.008898 -1.621182 13 17 0 3.519594 1.802971 -0.002557 14 17 0 3.350025 -1.006260 1.621044 15 17 0 -3.519723 1.802919 -0.004573 16 17 0 -3.350124 -1.004497 1.622170 17 17 0 -3.347286 -1.010689 -1.620080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Mo 0.000000 2 C 2.055916 0.000000 3 C 2.057446 4.113361 0.000000 4 C 2.057040 2.928183 2.888925 0.000000 5 C 2.057031 2.928596 2.889348 4.113675 0.000000 6 O 3.231367 3.864529 3.795348 1.174439 5.287669 7 O 3.231218 5.287133 1.173772 3.805915 3.806663 8 O 3.231372 3.865015 3.795886 5.287685 1.174454 9 O 3.231192 1.175277 5.288638 3.854038 3.854743 10 P 2.422196 3.132103 3.222490 3.178765 3.178037 11 P 2.422195 3.132042 3.222436 3.178994 3.177891 12 Cl 3.870749 3.846496 4.861632 5.092868 3.551485 13 Cl 3.926793 5.177528 3.533790 4.424734 4.418693 14 Cl 3.871496 3.851867 4.858165 3.550370 5.094674 15 Cl 3.926887 5.177502 3.533892 4.426079 4.417605 16 Cl 3.871568 3.852783 4.857449 3.550166 5.094978 17 Cl 3.870576 3.845268 4.862226 5.092567 3.551674 6 7 8 9 10 6 O 0.000000 7 O 4.522919 0.000000 8 O 6.461425 4.523943 0.000000 9 O 4.615110 6.462410 4.616019 0.000000 10 P 4.039917 4.093201 4.039061 3.982695 0.000000 11 P 4.040258 4.093145 4.038873 3.982574 4.842422 12 Cl 6.002339 5.689046 3.885846 4.299648 2.118674 13 Cl 5.067122 3.821990 5.058894 6.092136 2.117528 14 Cl 3.883731 5.683975 6.004477 4.306667 2.118650 15 Cl 5.068991 3.822098 5.057351 6.092022 6.210636 16 Cl 3.883472 5.682997 6.004843 4.307859 6.077370 17 Cl 6.002061 5.689920 3.886214 4.297950 6.075055 11 12 13 14 15 11 P 0.000000 12 Cl 6.075321 0.000000 13 Cl 6.210515 3.249025 0.000000 14 Cl 6.077239 3.242228 3.249094 0.000000 15 Cl 2.117519 7.594659 7.039317 7.597865 0.000000 16 Cl 2.118650 7.441631 7.597015 6.700149 3.249099 17 Cl 2.118686 6.694812 7.595203 7.440355 3.248998 16 17 16 Cl 0.000000 17 Cl 3.242257 0.000000 Stoichiometry C4Cl6MoO4P2 Framework group C1[X(C4Cl6MoO4P2)] Deg. of freedom 45 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 42 0 0.000000 0.061665 0.000750 2 6 0 -0.000056 -1.994247 -0.003061 3 6 0 -0.000018 2.119106 0.005165 4 6 0 0.000203 0.086076 2.057645 5 6 0 -0.000147 0.094300 -2.056022 6 8 0 0.000367 0.120383 3.231583 7 8 0 -0.000020 3.292875 0.007906 8 8 0 -0.000237 0.133265 -3.229829 9 8 0 -0.000126 -3.169522 -0.005045 10 15 0 2.421211 -0.007408 -0.000152 11 15 0 -2.421211 -0.007368 -0.000030 12 17 0 3.347526 -1.008898 -1.621182 13 17 0 3.519594 1.802971 -0.002557 14 17 0 3.350025 -1.006260 1.621044 15 17 0 -3.519723 1.802919 -0.004573 16 17 0 -3.350124 -1.004497 1.622170 17 17 0 -3.347286 -1.010689 -1.620080 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3140587 0.1403387 0.1402166 Standard basis: LANL2DZ (5D, 7F) There are 168 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 168 basis functions, 357 primitive gaussians, 172 cartesian basis functions 61 alpha electrons 61 beta electrons nuclear repulsion energy 1012.4307252592 Hartrees. NAtoms= 17 NActive= 17 NUniq= 17 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12677. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 168 RedAO= T NBF= 168 NBsUse= 168 1.00D-06 NBFU= 168 Defaulting to unpruned grid for atomic number 42. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 2.47D-02 ExpMax= 7.82D+03 ExpMxC= 2.73D+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 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=113803195. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations SCF Done: E(RB3LYP) = -623.694156104 A.U. after 20 cycles Convg = 0.5458D-09 -V/T = 2.2180 Range of M.O.s used for correlation: 1 168 NBasis= 168 NAE= 61 NBE= 61 NFC= 0 NFV= 0 NROrb= 168 NOA= 61 NOB= 61 NVA= 107 NVB= 107 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3344 LenP2D= 12677. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 18 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 42. Keep R1 ints in memory in canonical form, NReq=111511596. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=5. 51 vectors produced by pass 0 Test12= 1.21D-14 1.85D-09 XBig12= 4.24D+02 1.01D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.21D-14 1.85D-09 XBig12= 9.13D+01 1.70D+00. 51 vectors produced by pass 2 Test12= 1.21D-14 1.85D-09 XBig12= 1.13D+00 1.85D-01. 51 vectors produced by pass 3 Test12= 1.21D-14 1.85D-09 XBig12= 6.88D-03 1.50D-02. 51 vectors produced by pass 4 Test12= 1.21D-14 1.85D-09 XBig12= 2.53D-05 1.08D-03. 51 vectors produced by pass 5 Test12= 1.21D-14 1.85D-09 XBig12= 6.12D-08 5.39D-05. 33 vectors produced by pass 6 Test12= 1.21D-14 1.85D-09 XBig12= 9.40D-11 1.34D-06. 8 vectors produced by pass 7 Test12= 1.21D-14 1.85D-09 XBig12= 1.30D-13 9.18D-08. 2 vectors produced by pass 8 Test12= 1.21D-14 1.85D-09 XBig12= 1.73D-16 2.56D-09. Inverted reduced A of dimension 349 with in-core refinement. Isotropic polarizability for W= 0.000000 213.35 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ******************************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: MOCO trans freq extra Storage needed: 85724 in NPA, 113711 in NBO ( 917502317 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Mo 1 S Cor( 4S) 1.97783 -2.36863 2 Mo 1 S Val( 5S) 0.40465 0.67036 3 Mo 1 S Ryd( 6S) 0.00330 9.14498 4 Mo 1 px Cor( 4p) 1.98709 -1.49889 5 Mo 1 px Val( 6p) 0.31800 0.54623 6 Mo 1 px Ryd( 5p) 0.00263 0.40574 7 Mo 1 py Cor( 4p) 1.99125 -1.49135 8 Mo 1 py Val( 5p) 0.38071 0.13928 9 Mo 1 py Ryd( 6p) 0.00111 0.14450 10 Mo 1 pz Cor( 4p) 1.99121 -1.49113 11 Mo 1 pz Val( 5p) 0.38076 0.13783 12 Mo 1 pz Ryd( 6p) 0.00108 0.14587 13 Mo 1 dxy Val( 4d) 1.57306 -0.23598 14 Mo 1 dxy Ryd( 5d) 0.00294 0.51411 15 Mo 1 dxz Val( 4d) 1.57748 -0.23596 16 Mo 1 dxz Ryd( 5d) 0.00301 0.50582 17 Mo 1 dyz Val( 4d) 1.49651 -0.21494 18 Mo 1 dyz Ryd( 5d) 0.00489 0.52147 19 Mo 1 dx2y2 Val( 4d) 1.12779 -0.23850 20 Mo 1 dx2y2 Ryd( 5d) 0.00773 0.96507 21 Mo 1 dz2 Val( 4d) 1.10617 -0.25112 22 Mo 1 dz2 Ryd( 5d) 0.00531 0.74020 23 C 2 S Cor( 1S) 1.99906 -10.22063 24 C 2 S Val( 2S) 1.14701 -0.36315 25 C 2 S Ryd( 3S) 0.02658 1.19699 26 C 2 px Val( 2p) 0.62776 -0.16785 27 C 2 px Ryd( 3p) 0.00487 0.45924 28 C 2 py Val( 2p) 0.79807 -0.03707 29 C 2 py Ryd( 3p) 0.02016 0.74029 30 C 2 pz Val( 2p) 0.61525 -0.16489 31 C 2 pz Ryd( 3p) 0.00419 0.35857 32 C 3 S Cor( 1S) 1.99907 -10.22084 33 C 3 S Val( 2S) 1.15050 -0.36460 34 C 3 S Ryd( 3S) 0.02670 1.21713 35 C 3 px Val( 2p) 0.61804 -0.16702 36 C 3 px Ryd( 3p) 0.00564 0.40350 37 C 3 py Val( 2p) 0.79972 -0.03522 38 C 3 py Ryd( 3p) 0.01991 0.73731 39 C 3 pz Val( 2p) 0.61193 -0.16451 40 C 3 pz Ryd( 3p) 0.00408 0.36813 41 C 4 S Cor( 1S) 1.99906 -10.22031 42 C 4 S Val( 2S) 1.14925 -0.36370 43 C 4 S Ryd( 3S) 0.02650 1.20471 44 C 4 px Val( 2p) 0.62316 -0.16726 45 C 4 px Ryd( 3p) 0.00518 0.42558 46 C 4 py Val( 2p) 0.61369 -0.16427 47 C 4 py Ryd( 3p) 0.00418 0.36525 48 C 4 pz Val( 2p) 0.79869 -0.03583 49 C 4 pz Ryd( 3p) 0.02012 0.73577 50 C 5 S Cor( 1S) 1.99906 -10.22031 51 C 5 S Val( 2S) 1.14922 -0.36369 52 C 5 S Ryd( 3S) 0.02650 1.20451 53 C 5 px Val( 2p) 0.62325 -0.16727 54 C 5 px Ryd( 3p) 0.00517 0.42613 55 C 5 py Val( 2p) 0.61376 -0.16425 56 C 5 py Ryd( 3p) 0.00418 0.36516 57 C 5 pz Val( 2p) 0.79863 -0.03588 58 C 5 pz Ryd( 3p) 0.02012 0.73577 59 O 6 S Cor( 1S) 1.99983 -19.01884 60 O 6 S Val( 2S) 1.72307 -1.02690 61 O 6 S Ryd( 3S) 0.00192 1.98984 62 O 6 px Val( 2p) 1.51579 -0.36572 63 O 6 px Ryd( 3p) 0.00069 0.79066 64 O 6 py Val( 2p) 1.51604 -0.36588 65 O 6 py Ryd( 3p) 0.00061 0.78463 66 O 6 pz Val( 2p) 1.64982 -0.44965 67 O 6 pz Ryd( 3p) 0.00100 0.68037 68 O 7 S Cor( 1S) 1.99983 -19.02019 69 O 7 S Val( 2S) 1.72343 -1.02801 70 O 7 S Ryd( 3S) 0.00193 1.98167 71 O 7 px Val( 2p) 1.51216 -0.36665 72 O 7 px Ryd( 3p) 0.00061 0.78190 73 O 7 py Val( 2p) 1.64995 -0.45062 74 O 7 py Ryd( 3p) 0.00101 0.68095 75 O 7 pz Val( 2p) 1.51698 -0.36699 76 O 7 pz Ryd( 3p) 0.00064 0.78549 77 O 8 S Cor( 1S) 1.99983 -19.01882 78 O 8 S Val( 2S) 1.72307 -1.02688 79 O 8 S Ryd( 3S) 0.00192 1.99005 80 O 8 px Val( 2p) 1.51586 -0.36571 81 O 8 px Ryd( 3p) 0.00069 0.79087 82 O 8 py Val( 2p) 1.51606 -0.36589 83 O 8 py Ryd( 3p) 0.00061 0.78451 84 O 8 pz Val( 2p) 1.64978 -0.44961 85 O 8 pz Ryd( 3p) 0.00100 0.68041 86 O 9 S Cor( 1S) 1.99983 -19.01875 87 O 9 S Val( 2S) 1.72314 -1.02641 88 O 9 S Ryd( 3S) 0.00190 2.00387 89 O 9 px Val( 2p) 1.51918 -0.36555 90 O 9 px Ryd( 3p) 0.00074 0.80265 91 O 9 py Val( 2p) 1.64884 -0.44890 92 O 9 py Ryd( 3p) 0.00099 0.67913 93 O 9 pz Val( 2p) 1.51543 -0.36545 94 O 9 pz Ryd( 3p) 0.00057 0.78098 95 P 10 S Val( 3S) 1.39140 -0.41732 96 P 10 S Ryd( 4S) 0.00173 13.22951 97 P 10 px Val( 3p) 0.96748 -0.19371 98 P 10 px Ryd( 4p) 0.01212 0.70954 99 P 10 py Val( 3p) 0.71991 -0.22944 100 P 10 py Ryd( 4p) 0.01071 0.77031 101 P 10 pz Val( 3p) 0.71776 -0.22963 102 P 10 pz Ryd( 4p) 0.01077 0.75106 103 P 10 dxy Ryd( 3d) 0.01474 0.67531 104 P 10 dxz Ryd( 3d) 0.01352 0.67097 105 P 10 dyz Ryd( 3d) 0.01299 0.59278 106 P 10 dx2y2 Ryd( 3d) 0.00892 0.72384 107 P 10 dz2 Ryd( 3d) 0.01138 0.65111 108 P 11 S Val( 3S) 1.39140 -0.41732 109 P 11 S Ryd( 4S) 0.00173 13.22948 110 P 11 px Val( 3p) 0.96748 -0.19371 111 P 11 px Ryd( 4p) 0.01212 0.70954 112 P 11 py Val( 3p) 0.71991 -0.22944 113 P 11 py Ryd( 4p) 0.01071 0.77032 114 P 11 pz Val( 3p) 0.71776 -0.22963 115 P 11 pz Ryd( 4p) 0.01077 0.75105 116 P 11 dxy Ryd( 3d) 0.01474 0.67531 117 P 11 dxz Ryd( 3d) 0.01352 0.67097 118 P 11 dyz Ryd( 3d) 0.01299 0.59279 119 P 11 dx2y2 Ryd( 3d) 0.00892 0.72384 120 P 11 dz2 Ryd( 3d) 0.01138 0.65111 121 Cl 12 S Val( 3S) 1.90648 -0.78448 122 Cl 12 S Ryd( 4S) 0.00036 7.49084 123 Cl 12 px Val( 3p) 1.86217 -0.36220 124 Cl 12 px Ryd( 4p) 0.00048 0.90436 125 Cl 12 py Val( 3p) 1.81231 -0.36264 126 Cl 12 py Ryd( 4p) 0.00027 0.82823 127 Cl 12 pz Val( 3p) 1.63103 -0.35675 128 Cl 12 pz Ryd( 4p) 0.00049 0.94055 129 Cl 13 S Val( 3S) 1.90551 -0.78460 130 Cl 13 S Ryd( 4S) 0.00035 7.66886 131 Cl 13 px Val( 3p) 1.82315 -0.36059 132 Cl 13 px Ryd( 4p) 0.00044 1.00201 133 Cl 13 py Val( 3p) 1.55700 -0.35523 134 Cl 13 py Ryd( 4p) 0.00054 0.97540 135 Cl 13 pz Val( 3p) 1.92354 -0.36708 136 Cl 13 pz Ryd( 4p) 0.00016 0.72322 137 Cl 14 S Val( 3S) 1.90646 -0.78448 138 Cl 14 S Ryd( 4S) 0.00036 7.49343 139 Cl 14 px Val( 3p) 1.86165 -0.36218 140 Cl 14 px Ryd( 4p) 0.00048 0.90543 141 Cl 14 py Val( 3p) 1.81289 -0.36267 142 Cl 14 py Ryd( 4p) 0.00027 0.82784 143 Cl 14 pz Val( 3p) 1.63094 -0.35676 144 Cl 14 pz Ryd( 4p) 0.00049 0.94022 145 Cl 15 S Val( 3S) 1.90551 -0.78460 146 Cl 15 S Ryd( 4S) 0.00035 7.66870 147 Cl 15 px Val( 3p) 1.82311 -0.36059 148 Cl 15 px Ryd( 4p) 0.00044 1.00201 149 Cl 15 py Val( 3p) 1.55704 -0.35524 150 Cl 15 py Ryd( 4p) 0.00054 0.97534 151 Cl 15 pz Val( 3p) 1.92354 -0.36709 152 Cl 15 pz Ryd( 4p) 0.00016 0.72322 153 Cl 16 S Val( 3S) 1.90646 -0.78448 154 Cl 16 S Ryd( 4S) 0.00036 7.49399 155 Cl 16 px Val( 3p) 1.86163 -0.36218 156 Cl 16 px Ryd( 4p) 0.00048 0.90559 157 Cl 16 py Val( 3p) 1.81327 -0.36268 158 Cl 16 py Ryd( 4p) 0.00027 0.82755 159 Cl 16 pz Val( 3p) 1.63058 -0.35675 160 Cl 16 pz Ryd( 4p) 0.00049 0.94046 161 Cl 17 S Val( 3S) 1.90648 -0.78448 162 Cl 17 S Ryd( 4S) 0.00036 7.49032 163 Cl 17 px Val( 3p) 1.86222 -0.36220 164 Cl 17 px Ryd( 4p) 0.00048 0.90419 165 Cl 17 py Val( 3p) 1.81191 -0.36263 166 Cl 17 py Ryd( 4p) 0.00027 0.82852 167 Cl 17 pz Val( 3p) 1.63139 -0.35676 168 Cl 17 pz Ryd( 4p) 0.00049 0.94037 [108 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 WARNING: Population inversion found on atom Mo 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Mo 1 -2.34449 35.94738 8.36512 0.03199 44.34449 C 2 0.75705 1.99906 3.18808 0.05580 5.24295 C 3 0.76442 1.99907 3.18018 0.05633 5.23558 C 4 0.76017 1.99906 3.18479 0.05598 5.23983 C 5 0.76009 1.99906 3.18487 0.05597 5.23991 O 6 -0.40876 1.99983 6.40472 0.00422 8.40876 O 7 -0.40654 1.99983 6.40252 0.00419 8.40654 O 8 -0.40880 1.99983 6.40476 0.00422 8.40880 O 9 -0.41063 1.99983 6.40660 0.00421 8.41063 P 10 1.10656 10.00000 3.79656 0.09688 13.89344 P 11 1.10656 10.00000 3.79656 0.09688 13.89344 Cl 12 -0.21359 10.00000 7.21199 0.00160 17.21359 Cl 13 -0.21068 10.00000 7.20920 0.00148 17.21068 Cl 14 -0.21355 10.00000 7.21195 0.00160 17.21355 Cl 15 -0.21068 10.00000 7.20919 0.00148 17.21068 Cl 16 -0.21354 10.00000 7.21194 0.00160 17.21354 Cl 17 -0.21360 10.00000 7.21200 0.00160 17.21360 ======================================================================= * Total * 0.00000 131.94294 97.58102 0.47604 230.00000 Natural Population -------------------------------------------------------- Effective Core 108.00000 Core 23.94294 ( 99.7623% of 24) Valence 97.58102 ( 99.5725% of 98) Natural Minimal Basis 229.52396 ( 99.7930% of 230) Natural Rydberg Basis 0.47604 ( 0.2070% of 230) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Mo 1 [core]5S( 0.40)4d( 6.88)5p( 0.76)5d( 0.02)6p( 0.32) C 2 [core]2S( 1.15)2p( 2.04)3S( 0.03)3p( 0.03) C 3 [core]2S( 1.15)2p( 2.03)3S( 0.03)3p( 0.03) C 4 [core]2S( 1.15)2p( 2.04)3S( 0.03)3p( 0.03) C 5 [core]2S( 1.15)2p( 2.04)3S( 0.03)3p( 0.03) O 6 [core]2S( 1.72)2p( 4.68) O 7 [core]2S( 1.72)2p( 4.68) O 8 [core]2S( 1.72)2p( 4.68) O 9 [core]2S( 1.72)2p( 4.68) P 10 [core]3S( 1.39)3p( 2.41)3d( 0.06)4p( 0.03) P 11 [core]3S( 1.39)3p( 2.41)3d( 0.06)4p( 0.03) Cl 12 [core]3S( 1.91)3p( 5.31) Cl 13 [core]3S( 1.91)3p( 5.30) Cl 14 [core]3S( 1.91)3p( 5.31) Cl 15 [core]3S( 1.91)3p( 5.30) Cl 16 [core]3S( 1.91)3p( 5.31) Cl 17 [core]3S( 1.91)3p( 5.31) 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) 1.90 226.81223 3.18777 12 24 0 25 5 16 0.10 2(2) 1.90 226.81223 3.18777 12 24 0 25 5 16 0.10 3(1) 1.80 226.81223 3.18777 12 24 0 25 3 16 0.10 4(2) 1.80 226.81223 3.18777 12 24 0 25 3 16 0.10 5(1) 1.70 226.14352 3.85648 12 24 0 25 3 16 0.20 6(2) 1.70 226.16368 3.83632 12 24 0 25 3 16 0.19 7(3) 1.70 226.16350 3.83650 12 24 0 25 3 16 0.19 8(4) 1.70 226.49412 3.50588 12 24 0 25 3 16 0.18 9(5) 1.70 226.81223 3.18777 12 24 0 25 3 16 0.10 10(6) 1.70 226.16350 3.83650 12 24 0 25 3 16 0.19 11(7) 1.70 226.16368 3.83632 12 24 0 25 3 16 0.19 12(8) 1.70 226.49412 3.50588 12 24 0 25 3 16 0.18 13(9) 1.70 226.47396 3.52604 12 24 0 25 3 16 0.20 14(1) 1.60 225.81018 4.18982 12 24 0 25 3 16 1.20 15(2) 1.60 225.83176 4.16824 12 24 0 25 3 16 1.18 16(3) 1.60 225.93816 4.06184 12 25 0 24 2 17 1.19 17(4) 1.60 225.93801 4.06199 12 25 0 24 2 17 1.19 18(5) 1.60 226.39886 3.60114 12 26 0 23 1 18 0.10 19(6) 1.60 225.82999 4.17001 12 24 0 25 3 16 1.19 20(7) 1.60 225.83019 4.16981 12 24 0 25 3 16 1.19 21(8) 1.60 225.94947 4.05053 12 25 0 24 2 17 1.18 22(9) 1.60 225.92789 4.07211 12 25 0 24 2 17 1.20 23(1) 1.50 222.97974 7.02026 12 16 0 33 0 16 1.20 24(2) 1.50 222.97974 7.02026 12 16 0 33 0 16 1.20 25(1) 1.90 226.81223 3.18777 12 24 0 25 5 16 0.10 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Mo 1 -------------------------------------------------------- Effective Core 108.00000 Core 23.94285 ( 99.762% of 24) Valence Lewis 94.86938 ( 96.805% of 98) ================== ============================ Total Lewis 226.81223 ( 98.614% of 230) ----------------------------------------------------- Valence non-Lewis 2.83566 ( 1.233% of 230) Rydberg non-Lewis 0.35211 ( 0.153% of 230) ================== ============================ Total non-Lewis 3.18777 ( 1.386% of 230) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90803) BD ( 1)Mo 1 - C 2 ( 29.95%) 0.5473*Mo 1 s( 16.14%)p 3.10( 50.04%)d 2.09( 33.81%) -0.0042 0.4017 0.0000 0.0000 0.0000 0.0000 0.0011 -0.7074 -0.0074 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0001 -0.5112 0.0180 -0.2760 0.0180 ( 70.05%) 0.8370* C 2 s( 68.65%)p 0.46( 31.35%) 0.0005 0.8274 -0.0436 0.0000 0.0000 0.5582 0.0436 0.0010 0.0001 2. (1.91163) BD ( 1)Mo 1 - C 3 ( 29.72%) 0.5452*Mo 1 s( 16.47%)p 3.03( 49.93%)d 2.04( 33.60%) -0.0039 0.4058 -0.0003 0.0000 0.0000 0.0000 -0.0010 0.7066 0.0072 0.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0001 -0.4989 0.0154 -0.2945 0.0128 ( 70.28%) 0.8383* C 3 s( 68.75%)p 0.45( 31.25%) 0.0005 0.8280 -0.0427 0.0000 0.0000 -0.5573 -0.0445 -0.0013 -0.0001 3. (1.91041) BD ( 1)Mo 1 - C 4 ( 29.82%) 0.5461*Mo 1 s( 16.33%)p 3.06( 49.98%)d 2.06( 33.69%) -0.0041 0.4040 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0003 -0.0010 0.7069 0.0072 0.0000 0.0000 0.0001 0.0000 0.0115 -0.0022 -0.0052 -0.0050 0.5798 -0.0221 ( 70.18%) 0.8377* C 4 s( 68.72%)p 0.46( 31.28%) 0.0005 0.8278 -0.0430 -0.0001 0.0000 -0.0132 -0.0008 -0.5575 -0.0438 4. (1.91038) BD ( 1)Mo 1 - C 5 ( 29.83%) 0.5461*Mo 1 s( 16.32%)p 3.06( 49.99%)d 2.06( 33.69%) -0.0041 0.4040 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0003 0.0011 -0.7069 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0023 -0.0055 -0.0050 0.5798 -0.0221 ( 70.17%) 0.8377* C 5 s( 68.71%)p 0.46( 31.29%) 0.0005 0.8278 -0.0430 0.0000 0.0000 -0.0154 -0.0009 0.5574 0.0438 5. (1.87081) BD ( 1)Mo 1 - P 10 ( 28.23%) 0.5313*Mo 1 s( 17.35%)p 2.88( 49.92%)d 1.89( 32.73%) -0.0032 0.4160 0.0201 -0.0023 0.7058 -0.0309 0.0001 -0.0092 0.0002 0.0000 -0.0002 0.0000 -0.0293 -0.0003 -0.0004 0.0000 0.0000 0.0000 0.4927 -0.0445 -0.2847 0.0255 ( 71.77%) 0.8472* P 10 s( 55.45%)p 0.80( 44.47%)d 0.00( 0.08%) 0.7446 -0.0097 -0.6657 0.0143 0.0358 0.0001 0.0004 0.0000 -0.0022 0.0000 0.0000 0.0240 -0.0132 6. (1.87081) BD ( 1)Mo 1 - P 11 ( 28.23%) 0.5313*Mo 1 s( 17.35%)p 2.88( 49.92%)d 1.89( 32.73%) -0.0032 0.4160 0.0201 0.0023 -0.7058 0.0309 0.0001 -0.0092 0.0002 0.0000 -0.0001 0.0000 0.0292 0.0003 0.0003 0.0000 0.0000 0.0000 0.4927 -0.0445 -0.2847 0.0255 ( 71.77%) 0.8472* P 11 s( 55.45%)p 0.80( 44.47%)d 0.00( 0.08%) 0.7446 -0.0097 0.6657 -0.0143 0.0358 0.0001 0.0004 0.0000 0.0022 0.0000 0.0000 0.0240 -0.0132 7. (1.99832) BD ( 1) C 2 - O 9 ( 30.06%) 0.5483* C 2 s( 33.51%)p 1.98( 66.49%) -0.0002 0.5546 0.1659 0.0000 0.0000 -0.8135 0.0562 -0.0014 0.0001 ( 69.94%) 0.8363* O 9 s( 43.64%)p 1.29( 56.36%) 0.0000 0.6601 0.0259 0.0001 0.0000 0.7504 -0.0222 0.0013 0.0000 8. (1.99556) BD ( 2) C 2 - O 9 ( 25.83%) 0.5082* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0162 0.0000 0.0000 0.0005 0.0000 ( 74.17%) 0.8612* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0008 -0.0001 0.0000 0.0005 0.0000 9. (1.99508) BD ( 3) C 2 - O 9 ( 25.79%) 0.5078* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0017 0.0000 1.0000 0.0085 ( 74.21%) 0.8614* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0017 0.0000 1.0000 0.0013 10. (1.99838) BD ( 1) C 3 - O 7 ( 30.02%) 0.5479* C 3 s( 33.41%)p 1.99( 66.59%) -0.0002 0.5536 0.1662 0.0000 0.0000 0.8142 -0.0549 0.0019 -0.0001 ( 69.98%) 0.8366* O 7 s( 43.70%)p 1.29( 56.30%) 0.0000 0.6606 0.0262 0.0000 0.0000 -0.7500 0.0222 -0.0018 0.0001 11. (1.99555) BD ( 2) C 3 - O 7 ( 25.69%) 0.5069* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0023 0.0000 0.9999 0.0102 ( 74.31%) 0.8620* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0024 0.0000 1.0000 0.0021 12. (1.99482) BD ( 3) C 3 - O 7 ( 25.95%) 0.5094* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0156 0.0000 0.0000 -0.0005 0.0000 ( 74.05%) 0.8605* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0006 0.0000 0.0000 -0.0005 0.0000 13. (1.99835) BD ( 1) C 4 - O 6 ( 30.02%) 0.5479* C 4 s( 33.44%)p 1.99( 66.56%) -0.0002 0.5539 0.1659 0.0001 0.0000 0.0222 -0.0015 0.8137 -0.0556 ( 69.98%) 0.8366* O 6 s( 43.73%)p 1.29( 56.27%) 0.0000 0.6608 0.0260 -0.0001 0.0000 -0.0231 0.0007 -0.7495 0.0221 14. (1.99533) BD ( 2) C 4 - O 6 ( 25.75%) 0.5075* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 -0.0016 0.0006 0.0000 0.9996 0.0094 -0.0259 0.0010 ( 74.25%) 0.8617* O 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0002 0.0006 0.0000 0.9995 0.0017 -0.0303 0.0000 15. (1.99525) BD ( 3) C 4 - O 6 ( 25.89%) 0.5088* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0157 -0.0006 0.0000 -0.0001 0.0000 ( 74.11%) 0.8609* O 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0007 -0.0006 0.0000 -0.0001 0.0000 16. (1.99835) BD ( 1) C 5 - O 8 ( 30.02%) 0.5479* C 5 s( 33.44%)p 1.99( 66.56%) -0.0002 0.5539 0.1659 -0.0001 0.0000 0.0255 -0.0017 -0.8136 0.0556 ( 69.98%) 0.8366* O 8 s( 43.73%)p 1.29( 56.27%) 0.0000 0.6608 0.0260 0.0000 0.0000 -0.0261 0.0008 0.7494 -0.0221 17. (1.99533) BD ( 2) C 5 - O 8 ( 25.76%) 0.5075* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 -0.0016 -0.0008 0.0000 0.9995 0.0094 0.0299 -0.0010 ( 74.24%) 0.8617* O 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0002 -0.0008 0.0000 0.9994 0.0017 0.0342 0.0000 18. (1.99526) BD ( 3) C 5 - O 8 ( 25.89%) 0.5088* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0157 0.0008 0.0000 -0.0001 0.0000 ( 74.11%) 0.8609* O 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0007 0.0008 0.0000 0.0000 0.0000 19. (1.97775) BD ( 1) P 10 -Cl 12 ( 34.59%) 0.5882* P 10 s( 14.73%)p 5.69( 83.82%)d 0.10( 1.45%) 0.3837 0.0116 0.4057 0.0192 -0.4290 -0.0110 -0.6991 -0.0195 -0.0485 -0.0777 0.0695 0.0094 0.0343 ( 65.41%) 0.8087*Cl 12 s( 12.87%)p 6.77( 87.13%) 0.3587 0.0010 -0.3763 -0.0056 0.4486 0.0079 0.7268 0.0135 20. (1.97739) BD ( 1) P 10 -Cl 13 ( 34.72%) 0.5893* P 10 s( 14.98%)p 5.58( 83.57%)d 0.10( 1.45%) 0.3869 0.0126 0.4748 0.0208 0.7806 0.0216 -0.0010 0.0000 0.0987 -0.0001 -0.0002 -0.0292 -0.0626 ( 65.28%) 0.8079*Cl 13 s( 12.96%)p 6.71( 87.04%) 0.3601 0.0021 -0.4564 -0.0069 -0.8135 -0.0150 0.0011 0.0000 21. (1.97774) BD ( 1) P 10 -Cl 14 ( 34.60%) 0.5882* P 10 s( 14.74%)p 5.69( 83.81%)d 0.10( 1.45%) 0.3837 0.0116 0.4067 0.0193 -0.4278 -0.0109 0.6992 0.0196 -0.0485 0.0778 -0.0693 0.0096 0.0343 ( 65.40%) 0.8087*Cl 14 s( 12.87%)p 6.77( 87.13%) 0.3588 0.0011 -0.3775 -0.0056 0.4474 0.0079 -0.7269 -0.0135 22. (1.97739) BD ( 1) P 11 -Cl 15 ( 34.72%) 0.5893* P 11 s( 14.98%)p 5.58( 83.57%)d 0.10( 1.45%) -0.3869 -0.0126 0.4748 0.0208 -0.7806 -0.0216 0.0019 0.0000 0.0987 -0.0003 0.0003 0.0292 0.0626 ( 65.28%) 0.8079*Cl 15 s( 12.97%)p 6.71( 87.03%) -0.3601 -0.0021 -0.4565 -0.0069 0.8135 0.0150 -0.0020 0.0000 23. (1.97774) BD ( 1) P 11 -Cl 16 ( 34.60%) 0.5882* P 11 s( 14.74%)p 5.69( 83.81%)d 0.10( 1.45%) 0.3837 0.0116 -0.4067 -0.0193 -0.4271 -0.0109 0.6996 0.0196 0.0484 -0.0779 -0.0692 0.0097 0.0344 ( 65.40%) 0.8087*Cl 16 s( 12.87%)p 6.77( 87.13%) 0.3588 0.0011 0.3775 0.0056 0.4466 0.0079 -0.7273 -0.0135 24. (1.97775) BD ( 1) P 11 -Cl 17 ( 34.59%) 0.5882* P 11 s( 14.73%)p 5.69( 83.82%)d 0.10( 1.45%) 0.3837 0.0116 -0.4056 -0.0192 -0.4298 -0.0110 -0.6986 -0.0195 0.0486 0.0776 0.0696 0.0093 0.0342 ( 65.41%) 0.8087*Cl 17 s( 12.87%)p 6.77( 87.13%) 0.3587 0.0010 0.3762 0.0056 0.4494 0.0080 0.7263 0.0135 25. (1.97767) CR ( 1)Mo 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 1.0000 0.0092 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 -0.0002 0.0006 0.0001 26. (1.98715) CR ( 2)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0032 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99123) CR ( 3)Mo 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 1.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 28. (1.99119) CR ( 4)Mo 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (1.99908) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 30. (1.99908) CR ( 1) C 3 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 31. (1.99908) CR ( 1) C 4 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 32. (1.99908) CR ( 1) C 5 s(100.00%)p 0.00( 0.00%) 1.0000 -0.0003 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0000 33. (1.99982) CR ( 1) O 6 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 34. (1.99982) CR ( 1) O 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 35. (1.99982) CR ( 1) O 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.0000 36. (1.99983) CR ( 1) O 9 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 0.0000 0.0000 0.0000 -0.0003 0.0000 0.0000 0.0000 37. (1.57799) LP ( 1)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0013 0.0000 0.9998 0.0181 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0000 38. (1.57109) LP ( 2)Mo 1 s( 0.00%)p 1.00( 0.17%)d99.99( 99.83%) 0.0000 0.0000 0.0000 0.0000 0.0414 -0.0013 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.9990 0.0173 0.0013 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.50017) LP ( 3)Mo 1 s( 0.00%)p 1.00( 0.04%)d99.99( 99.96%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0189 -0.0009 -0.0001 0.0000 0.0000 0.0000 0.9985 0.0516 0.0020 0.0001 0.0035 0.0002 40. (1.97404) LP ( 1) O 6 s( 56.32%)p 0.78( 43.68%) -0.0004 0.7503 -0.0165 0.0001 0.0000 0.0195 0.0005 0.6606 0.0087 41. (1.97442) LP ( 1) O 7 s( 56.34%)p 0.77( 43.66%) -0.0004 0.7504 -0.0166 0.0000 0.0000 0.6607 0.0089 0.0015 0.0000 42. (1.97403) LP ( 1) O 8 s( 56.32%)p 0.78( 43.68%) -0.0004 0.7503 -0.0165 -0.0001 0.0000 0.0221 0.0005 -0.6605 -0.0087 43. (1.97392) LP ( 1) O 9 s( 56.41%)p 0.77( 43.59%) -0.0004 0.7509 -0.0164 0.0000 0.0000 -0.6602 -0.0084 -0.0011 0.0000 44. (1.98830) LP ( 1)Cl 12 s( 85.25%)p 0.17( 14.75%) 0.9233 -0.0015 0.2773 -0.0001 -0.1472 -0.0006 -0.2213 -0.0011 45. (1.94145) LP ( 2)Cl 12 s( 1.88%)p52.17( 98.12%) 0.1371 0.0021 -0.8834 0.0050 -0.2054 -0.0002 -0.3983 -0.0001 46. (1.92408) LP ( 3)Cl 12 s( 0.00%)p 1.00(100.00%) 0.0036 -0.0003 0.0329 -0.0003 0.8572 -0.0030 -0.5139 0.0019 47. (1.98805) LP ( 1)Cl 13 s( 85.24%)p 0.17( 14.76%) 0.9233 -0.0018 0.2995 0.0000 0.2406 0.0013 -0.0004 0.0000 48. (1.94089) LP ( 2)Cl 13 s( 1.79%)p54.79( 98.21%) 0.1339 0.0021 -0.8378 0.0049 0.5293 -0.0003 -0.0001 0.0000 49. (1.92357) LP ( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0006 0.0000 0.0010 0.0000 1.0000 -0.0036 50. (1.98830) LP ( 1)Cl 14 s( 85.25%)p 0.17( 14.75%) 0.9233 -0.0015 0.2776 -0.0001 -0.1469 -0.0006 0.2211 0.0011 51. (1.94144) LP ( 2)Cl 14 s( 1.88%)p52.20( 98.12%) 0.1371 0.0021 -0.8828 0.0050 -0.2050 -0.0002 0.3998 0.0001 52. (1.92407) LP ( 3)Cl 14 s( 0.00%)p 1.00(100.00%) 0.0037 -0.0003 0.0334 -0.0003 0.8580 -0.0030 0.5126 -0.0019 53. (1.98805) LP ( 1)Cl 15 s( 85.24%)p 0.17( 14.76%) 0.9233 -0.0018 -0.2995 0.0000 0.2406 0.0013 -0.0008 0.0000 54. (1.94089) LP ( 2)Cl 15 s( 1.79%)p54.81( 98.21%) 0.1338 0.0021 0.8378 -0.0049 0.5293 -0.0003 -0.0007 0.0000 55. (1.92357) LP ( 3)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 -0.0006 0.0000 0.0022 0.0000 1.0000 -0.0036 56. (1.98830) LP ( 1)Cl 16 s( 85.25%)p 0.17( 14.75%) 0.9233 -0.0015 -0.2776 0.0001 -0.1466 -0.0006 0.2212 0.0011 57. (1.94144) LP ( 2)Cl 16 s( 1.88%)p52.19( 98.12%) 0.1371 0.0021 0.8827 -0.0050 -0.2047 -0.0002 0.4001 0.0001 58. (1.92407) LP ( 3)Cl 16 s( 0.00%)p 1.00(100.00%) 0.0037 -0.0003 -0.0334 0.0003 0.8585 -0.0030 0.5117 -0.0019 59. (1.98830) LP ( 1)Cl 17 s( 85.25%)p 0.17( 14.75%) 0.9233 -0.0015 -0.2773 0.0001 -0.1475 -0.0006 -0.2211 -0.0011 60. (1.94145) LP ( 2)Cl 17 s( 1.88%)p52.16( 98.12%) 0.1371 0.0021 0.8834 -0.0050 -0.2059 -0.0002 -0.3979 -0.0001 61. (1.92408) LP ( 3)Cl 17 s( 0.00%)p 1.00(100.00%) 0.0037 -0.0003 -0.0328 0.0003 0.8566 -0.0030 -0.5148 0.0019 62. (0.00363) RY*( 1)Mo 1 s( 71.34%)p 0.00( 0.15%)d 0.40( 28.51%) 0.0000 0.0031 0.8446 0.0000 0.0000 0.0000 0.0000 -0.0005 0.0393 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0140 0.4649 -0.0077 -0.2622 63. (0.00249) RY*( 2)Mo 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0038 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0018 -0.0181 0.9998 0.0000 0.0000 0.0000 -0.0008 -0.0001 -0.0017 64. (0.00250) RY*( 3)Mo 1 s( 0.00%)p 1.00( 17.65%)d 4.67( 82.35%) 0.0000 0.0000 0.0000 0.0000 -0.0186 -0.4197 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 -0.0155 0.9074 0.0000 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 65. (0.00233) RY*( 4)Mo 1 s( 0.00%)p 1.00( 82.35%)d 0.21( 17.65%) 0.0000 0.0000 0.0000 0.0000 0.0396 0.9066 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 -0.0078 0.4200 -0.0001 0.0042 0.0000 0.0003 0.0000 -0.0002 0.0000 -0.0004 66. (0.00204) RY*( 5)Mo 1 s( 0.27%)p21.23( 5.82%)d99.99( 93.91%) 0.0000 -0.0032 0.0522 0.0000 0.0000 0.0004 0.0000 0.0069 -0.2410 0.0000 -0.0001 0.0019 0.0000 0.0002 0.0000 0.0018 -0.0002 -0.0038 0.0159 0.4181 0.0391 0.8732 67. (0.00144) RY*( 6)Mo 1 s( 28.43%)p 0.01( 0.25%)d 2.51( 71.32%) 0.0000 -0.0356 0.5320 0.0000 0.0000 0.0000 0.0000 0.0014 -0.0492 0.0000 0.0001 -0.0058 0.0000 -0.0001 0.0000 0.0000 -0.0002 0.0054 -0.0613 -0.7761 0.0301 0.3259 68. (0.00127) RY*( 7)Mo 1 s( 0.00%)p 1.00( 59.05%)d 0.69( 40.95%) 0.0000 -0.0003 0.0037 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0053 0.0000 -0.0105 0.7683 0.0000 0.0006 0.0000 0.0001 0.0336 -0.6390 -0.0004 -0.0078 0.0004 0.0005 69. (0.00098) RY*( 8)Mo 1 s( 0.00%)p 1.00( 93.79%)d 0.07( 6.21%) 0.0000 -0.0026 0.0057 0.0000 0.0000 0.0000 0.0000 -0.0088 0.9684 0.0000 0.0001 -0.0076 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0013 -0.0001 0.0459 0.0121 0.2446 70. (0.00065) RY*( 9)Mo 1 s( 0.00%)p 1.00( 40.95%)d 1.44( 59.05%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0053 0.0000 0.0034 -0.6399 0.0000 0.0003 0.0000 0.0000 0.0392 -0.7674 0.0001 -0.0013 0.0001 -0.0028 71. (0.01976) RY*( 1) C 2 s( 28.61%)p 2.50( 71.39%) 0.0000 -0.0877 0.5276 0.0000 0.0001 0.1058 0.8383 0.0002 0.0013 72. (0.00518) RY*( 2) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0162 0.9999 0.0000 -0.0001 0.0000 0.0002 73. (0.00444) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0008 0.0000 0.0002 0.0001 0.0010 0.0085 -1.0000 74. (0.00338) RY*( 4) C 2 s( 69.23%)p 0.44( 30.77%) 0.0000 -0.0116 0.8320 0.0000 0.0000 0.1244 -0.5405 0.0002 0.0002 75. (0.01922) RY*( 1) C 3 s( 28.52%)p 2.51( 71.48%) 0.0000 -0.0881 0.5268 0.0000 0.0000 -0.1042 -0.8390 -0.0002 -0.0021 76. (0.00603) RY*( 2) C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0156 0.9999 0.0000 0.0000 0.0000 0.0001 77. (0.00434) RY*( 3) C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0001 -0.0001 0.0027 0.0102 -0.9999 78. (0.00370) RY*( 4) C 3 s( 69.32%)p 0.44( 30.68%) 0.0000 -0.0124 0.8325 0.0000 0.0000 -0.1252 0.5395 -0.0003 0.0019 79. (0.01961) RY*( 1) C 4 s( 28.12%)p 2.56( 71.88%) 0.0000 -0.0877 0.5230 0.0000 -0.0002 -0.0008 -0.0355 -0.1044 -0.8406 80. (0.00552) RY*( 2) C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 -0.0157 0.9999 0.0000 -0.0001 0.0000 -0.0002 81. (0.00442) RY*( 3) C 4 s( 0.35%)p99.99( 99.65%) 0.0000 0.0005 0.0592 0.0000 -0.0001 0.0091 -0.9950 -0.0090 0.0799 82. (0.00347) RY*( 4) C 4 s( 69.37%)p 0.44( 30.63%) 0.0000 -0.0126 0.8328 0.0000 0.0000 -0.0033 0.0933 -0.1247 0.5310 83. (0.01961) RY*( 1) C 5 s( 28.12%)p 2.56( 71.88%) 0.0000 -0.0877 0.5230 0.0000 0.0001 -0.0012 -0.0389 0.1045 0.8404 84. (0.00551) RY*( 2) C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0157 0.9999 0.0000 0.0001 0.0000 -0.0001 85. (0.00442) RY*( 3) C 5 s( 0.35%)p99.99( 99.65%) 0.0000 0.0005 0.0595 0.0000 0.0001 0.0091 -0.9946 0.0091 -0.0841 86. (0.00347) RY*( 4) C 5 s( 69.37%)p 0.44( 30.63%) 0.0000 -0.0126 0.8328 0.0000 0.0000 -0.0038 0.0958 0.1247 -0.5306 87. (0.00068) RY*( 1) O 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 -0.0007 1.0000 0.0000 0.0001 0.0000 -0.0002 88. (0.00059) RY*( 2) O 6 s( 0.25%)p99.99( 99.75%) 0.0000 -0.0001 0.0498 0.0000 -0.0001 -0.0017 0.9977 0.0013 -0.0468 89. (0.00041) RY*( 3) O 6 s( 96.86%)p 0.03( 3.14%) 0.0000 -0.0083 0.9841 0.0000 -0.0002 0.0009 -0.0412 0.0318 0.1694 90. (0.00015) RY*( 4) O 6 s( 2.85%)p34.14( 97.15%) 0.0000 0.0201 0.1675 0.0000 -0.0002 -0.0002 -0.0545 -0.0056 -0.9841 91. (0.00061) RY*( 1) O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 -0.0006 1.0000 0.0000 0.0000 0.0000 0.0000 92. (0.00061) RY*( 2) O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 -0.0026 -0.0021 1.0000 93. (0.00041) RY*( 3) O 7 s( 96.99%)p 0.03( 3.01%) 0.0000 -0.0084 0.9848 0.0000 0.0001 0.0320 0.1707 0.0001 -0.0002 94. (0.00016) RY*( 4) O 7 s( 2.97%)p32.71( 97.03%) 0.0000 0.0202 0.1711 0.0000 0.0000 -0.0054 -0.9850 0.0000 -0.0027 95. (0.00068) RY*( 1) O 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0007 -1.0000 0.0000 -0.0001 0.0000 0.0001 96. (0.00059) RY*( 2) O 8 s( 0.24%)p99.99( 99.76%) 0.0000 -0.0001 0.0491 0.0000 -0.0001 -0.0017 0.9975 -0.0013 0.0506 97. (0.00041) RY*( 3) O 8 s( 96.87%)p 0.03( 3.13%) 0.0000 -0.0083 0.9842 0.0000 0.0001 0.0010 -0.0398 -0.0318 -0.1695 98. (0.00015) RY*( 4) O 8 s( 2.84%)p34.17( 97.16%) 0.0000 0.0201 0.1674 0.0000 0.0001 -0.0002 -0.0582 0.0056 0.9839 99. (0.00073) RY*( 1) O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0008 -1.0000 0.0000 0.0001 0.0000 -0.0005 100. (0.00056) RY*( 2) O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 0.0005 0.0000 0.0015 0.0013 -1.0000 101. (0.00042) RY*( 3) O 9 s( 97.32%)p 0.03( 2.68%) 0.0000 -0.0081 0.9865 0.0000 0.0001 -0.0316 -0.1607 -0.0001 0.0001 102. (0.00015) RY*( 4) O 9 s( 2.63%)p36.96( 97.37%) 0.0000 0.0200 0.1611 0.0000 0.0001 0.0061 0.9867 0.0000 0.0016 103. (0.01916) RY*( 1) P 10 s( 0.00%)p 1.00( 16.11%)d 5.21( 83.89%) 0.0000 0.0002 -0.0003 0.0010 -0.0023 0.0057 -0.1419 0.3754 0.0091 0.4920 -0.7724 -0.0037 -0.0094 104. (0.01910) RY*( 2) P 10 s( 0.01%)p 1.00( 13.59%)d 6.36( 86.40%) -0.0016 0.0088 -0.0091 0.0367 -0.1430 0.3376 0.0023 -0.0059 0.6047 -0.0089 0.0104 -0.3042 -0.6369 105. (0.01545) RY*( 3) P 10 s( 0.63%)p95.33( 59.66%)d63.45( 39.71%) 0.0153 0.0776 0.0252 -0.7709 -0.0047 0.0399 0.0000 0.0004 -0.0450 -0.0006 0.0000 0.5398 -0.3221 106. (0.01223) RY*( 4) P 10 s( 0.00%)p 1.00( 52.80%)d 0.89( 47.20%) 0.0000 0.0000 0.0000 0.0001 0.0004 0.0083 -0.0465 -0.7251 -0.0064 0.6811 0.0900 -0.0014 -0.0026 107. (0.01220) RY*( 5) P 10 s( 0.07%)p99.99( 56.83%)d99.99( 43.11%) 0.0007 0.0256 -0.0026 -0.0360 -0.0404 -0.7519 -0.0005 -0.0076 0.6270 0.0077 0.0008 0.1358 0.1393 108. (0.00544) RY*( 6) P 10 s( 0.02%)p99.99( 31.75%)d99.99( 68.22%) -0.0033 0.0152 -0.0009 0.0610 -0.0145 0.5600 0.0001 -0.0025 0.4630 -0.0021 -0.0015 0.4091 0.5481 109. (0.00533) RY*( 7) P 10 s( 0.00%)p 1.00( 33.26%)d 2.01( 66.74%) -0.0001 0.0003 0.0000 0.0010 -0.0001 0.0026 -0.0136 0.5766 0.0024 0.5309 0.6209 0.0018 0.0002 110. (0.00398) RY*( 8) P 10 s( 2.69%)p14.91( 40.06%)d21.31( 57.25%) -0.0341 0.1603 0.0042 0.6294 0.0015 -0.0670 0.0000 -0.0008 -0.1003 -0.0013 -0.0003 0.6365 -0.3966 111. (0.00091) RY*( 9) P 10 s( 96.68%)p 0.00( 0.27%)d 0.03( 3.05%) -0.0023 0.9833 -0.0247 -0.0427 0.0032 0.0157 0.0000 0.0002 -0.0091 -0.0001 0.0000 -0.1532 0.0835 112. (0.01916) RY*( 1) P 11 s( 0.00%)p 1.00( 16.11%)d 5.21( 83.89%) -0.0001 0.0003 0.0003 -0.0014 -0.0031 0.0077 -0.1419 0.3754 -0.0121 -0.4919 -0.7724 -0.0042 -0.0107 113. (0.01910) RY*( 2) P 11 s( 0.01%)p 1.00( 13.59%)d 6.36( 86.40%) -0.0016 0.0088 0.0091 -0.0367 -0.1430 0.3375 0.0031 -0.0079 -0.6047 0.0118 0.0121 -0.3041 -0.6368 114. (0.01545) RY*( 3) P 11 s( 0.63%)p95.33( 59.66%)d63.45( 39.71%) 0.0153 0.0776 -0.0252 0.7709 -0.0047 0.0400 -0.0001 0.0006 0.0451 0.0006 -0.0002 0.5398 -0.3221 115. (0.01223) RY*( 4) P 11 s( 0.00%)p 1.00( 52.80%)d 0.89( 47.20%) 0.0000 0.0001 0.0000 0.0001 -0.0006 -0.0129 0.0465 0.7250 -0.0101 0.6810 -0.0899 0.0023 0.0039 116. (0.01220) RY*( 5) P 11 s( 0.07%)p99.99( 56.83%)d99.99( 43.10%) 0.0007 0.0256 0.0026 0.0361 -0.0404 -0.7518 -0.0008 -0.0118 -0.6269 -0.0119 0.0017 0.1358 0.1393 117. (0.00544) RY*( 6) P 11 s( 0.02%)p99.99( 31.75%)d99.99( 68.23%) -0.0033 0.0152 0.0009 -0.0611 -0.0145 0.5600 0.0001 -0.0039 -0.4630 0.0032 -0.0008 0.4093 0.5481 118. (0.00533) RY*( 7) P 11 s( 0.00%)p 1.00( 33.26%)d 2.01( 66.74%) -0.0001 0.0003 0.0000 -0.0013 -0.0001 0.0040 -0.0136 0.5766 -0.0036 -0.5309 0.6209 0.0018 -0.0005 119. (0.00398) RY*( 8) P 11 s( 2.69%)p14.91( 40.06%)d21.32( 57.26%) -0.0341 0.1603 -0.0042 -0.6293 0.0015 -0.0671 0.0000 -0.0010 0.1004 0.0014 -0.0004 0.6365 -0.3967 120. (0.00091) RY*( 9) P 11 s( 96.68%)p 0.00( 0.27%)d 0.03( 3.05%) -0.0023 0.9833 0.0247 0.0427 0.0032 0.0157 0.0000 0.0002 0.0092 0.0001 0.0000 -0.1532 0.0835 121. (0.00096) RY*( 1)Cl 12 s( 33.61%)p 1.98( 66.39%) 0.0039 0.5797 -0.0008 0.5570 0.0065 -0.3090 0.0100 -0.5080 122. (0.00023) RY*( 2)Cl 12 s( 0.32%)p99.99( 99.68%) 0.0019 0.0570 -0.0056 -0.7557 0.0020 -0.3358 0.0031 -0.5593 123. (0.00014) RY*( 3)Cl 12 s( 0.23%)p99.99( 99.77%) -0.0001 0.0478 0.0003 -0.0230 -0.0034 -0.8399 0.0012 0.5402 124. (0.00002) RY*( 4)Cl 12 s( 65.84%)p 0.52( 34.16%) 125. (0.00085) RY*( 1)Cl 13 s( 34.55%)p 1.89( 65.45%) 0.0039 0.5878 -0.0018 0.5746 -0.0112 0.5694 0.0000 -0.0008 126. (0.00021) RY*( 2)Cl 13 s( 0.16%)p99.99( 99.84%) 0.0016 0.0405 -0.0057 -0.7239 -0.0025 0.6887 0.0000 -0.0006 127. (0.00013) RY*( 3)Cl 13 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 -0.0005 0.0000 -0.0015 -0.0036 -1.0000 128. (0.00002) RY*( 4)Cl 13 s( 65.29%)p 0.53( 34.71%) 129. (0.00096) RY*( 1)Cl 14 s( 33.61%)p 1.97( 66.39%) 0.0039 0.5798 -0.0008 0.5573 0.0064 -0.3081 -0.0100 0.5081 130. (0.00023) RY*( 2)Cl 14 s( 0.32%)p99.99( 99.68%) 0.0019 0.0569 -0.0056 -0.7553 0.0019 -0.3351 -0.0031 0.5603 131. (0.00014) RY*( 3)Cl 14 s( 0.24%)p99.99( 99.76%) -0.0001 0.0485 0.0003 -0.0235 -0.0034 -0.8404 -0.0012 -0.5393 132. (0.00002) RY*( 4)Cl 14 s( 65.83%)p 0.52( 34.17%) 133. (0.00085) RY*( 1)Cl 15 s( 34.55%)p 1.89( 65.45%) 0.0039 0.5878 0.0018 -0.5746 -0.0112 0.5694 0.0000 -0.0014 134. (0.00021) RY*( 2)Cl 15 s( 0.16%)p99.99( 99.84%) 0.0016 0.0405 0.0057 0.7239 -0.0025 0.6887 0.0000 -0.0016 135. (0.00013) RY*( 3)Cl 15 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.0000 0.0005 0.0000 -0.0029 -0.0036 -1.0000 136. (0.00002) RY*( 4)Cl 15 s( 65.29%)p 0.53( 34.71%) 137. (0.00096) RY*( 1)Cl 16 s( 33.61%)p 1.97( 66.39%) 0.0039 0.5798 0.0008 -0.5573 0.0064 -0.3076 -0.0100 0.5084 138. (0.00023) RY*( 2)Cl 16 s( 0.32%)p99.99( 99.68%) 0.0019 0.0569 0.0056 0.7554 0.0019 -0.3346 -0.0031 0.5605 139. (0.00014) RY*( 3)Cl 16 s( 0.24%)p99.99( 99.76%) -0.0001 0.0487 -0.0003 0.0234 -0.0034 -0.8409 -0.0012 -0.5385 140. (0.00002) RY*( 4)Cl 16 s( 65.83%)p 0.52( 34.17%) 141. (0.00096) RY*( 1)Cl 17 s( 33.61%)p 1.98( 66.39%) 0.0039 0.5797 0.0008 -0.5570 0.0065 -0.3095 0.0100 -0.5077 142. (0.00023) RY*( 2)Cl 17 s( 0.32%)p99.99( 99.68%) 0.0019 0.0570 0.0056 0.7557 0.0020 -0.3363 0.0031 -0.5590 143. (0.00013) RY*( 3)Cl 17 s( 0.23%)p99.99( 99.77%) -0.0001 0.0477 -0.0003 0.0231 -0.0034 -0.8394 0.0012 0.5409 144. (0.00002) RY*( 4)Cl 17 s( 65.84%)p 0.52( 34.16%) 145. (0.08320) BD*( 1)Mo 1 - C 2 ( 70.05%) 0.8370*Mo 1 s( 16.14%)p 3.10( 50.04%)d 2.09( 33.81%) -0.0042 0.4017 0.0000 0.0000 0.0000 0.0000 0.0011 -0.7074 -0.0074 0.0000 -0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0018 -0.0001 -0.5112 0.0180 -0.2760 0.0180 ( 29.95%) -0.5473* C 2 s( 68.65%)p 0.46( 31.35%) 0.0005 0.8274 -0.0436 0.0000 0.0000 0.5582 0.0436 0.0010 0.0001 146. (0.08142) BD*( 1)Mo 1 - C 3 ( 70.28%) 0.8383*Mo 1 s( 16.47%)p 3.03( 49.93%)d 2.04( 33.60%) -0.0039 0.4058 -0.0003 0.0000 0.0000 0.0000 -0.0010 0.7066 0.0072 0.0000 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0022 -0.0001 -0.4989 0.0154 -0.2945 0.0128 ( 29.72%) -0.5452* C 3 s( 68.75%)p 0.45( 31.25%) 0.0005 0.8280 -0.0427 0.0000 0.0000 -0.5573 -0.0445 -0.0013 -0.0001 147. (0.08254) BD*( 1)Mo 1 - C 4 ( 70.18%) 0.8377*Mo 1 s( 16.33%)p 3.06( 49.98%)d 2.06( 33.69%) -0.0041 0.4040 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0050 -0.0003 -0.0010 0.7069 0.0072 0.0000 0.0000 0.0001 0.0000 0.0115 -0.0022 -0.0052 -0.0050 0.5798 -0.0221 ( 29.82%) -0.5461* C 4 s( 68.72%)p 0.46( 31.28%) 0.0005 0.8278 -0.0430 -0.0001 0.0000 -0.0132 -0.0008 -0.5575 -0.0438 148. (0.08256) BD*( 1)Mo 1 - C 5 ( 70.17%) 0.8377*Mo 1 s( 16.32%)p 3.06( 49.99%)d 2.06( 33.69%) -0.0041 0.4040 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0078 -0.0003 0.0011 -0.7069 -0.0073 0.0000 0.0000 0.0000 0.0000 -0.0155 0.0023 -0.0055 -0.0050 0.5798 -0.0221 ( 29.83%) -0.5461* C 5 s( 68.71%)p 0.46( 31.29%) 0.0005 0.8278 -0.0430 0.0000 0.0000 -0.0154 -0.0009 0.5574 0.0438 149. (0.11417) BD*( 1)Mo 1 - P 10 ( 71.77%) 0.8472*Mo 1 s( 17.35%)p 2.88( 49.92%)d 1.89( 32.73%) -0.0032 0.4160 0.0201 -0.0023 0.7058 -0.0309 0.0001 -0.0092 0.0002 0.0000 -0.0002 0.0000 -0.0293 -0.0003 -0.0004 0.0000 0.0000 0.0000 0.4927 -0.0445 -0.2847 0.0255 ( 28.23%) -0.5313* P 10 s( 55.45%)p 0.80( 44.47%)d 0.00( 0.08%) 0.7446 -0.0097 -0.6657 0.0143 0.0358 0.0001 0.0004 0.0000 -0.0022 0.0000 0.0000 0.0240 -0.0132 150. (0.11417) BD*( 1)Mo 1 - P 11 ( 71.77%) 0.8472*Mo 1 s( 17.35%)p 2.88( 49.92%)d 1.89( 32.73%) -0.0032 0.4160 0.0201 0.0023 -0.7058 0.0309 0.0001 -0.0092 0.0002 0.0000 -0.0001 0.0000 0.0292 0.0003 0.0003 0.0000 0.0000 0.0000 0.4927 -0.0445 -0.2847 0.0255 ( 28.23%) -0.5313* P 11 s( 55.45%)p 0.80( 44.47%)d 0.00( 0.08%) 0.7446 -0.0097 0.6657 -0.0143 0.0358 0.0001 0.0004 0.0000 0.0022 0.0000 0.0000 0.0240 -0.0132 151. (0.00924) BD*( 1) C 2 - O 9 ( 69.94%) 0.8363* C 2 s( 33.51%)p 1.98( 66.49%) -0.0002 0.5546 0.1659 0.0000 0.0000 -0.8135 0.0562 -0.0014 0.0001 ( 30.06%) -0.5483* O 9 s( 43.64%)p 1.29( 56.36%) 0.0000 0.6601 0.0259 0.0001 0.0000 0.7504 -0.0222 0.0013 0.0000 152. (0.15108) BD*( 2) C 2 - O 9 ( 74.17%) 0.8612* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0162 0.0000 0.0000 0.0005 0.0000 ( 25.83%) -0.5082* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0008 -0.0001 0.0000 0.0005 0.0000 153. (0.13537) BD*( 3) C 2 - O 9 ( 74.21%) 0.8614* C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0017 0.0000 1.0000 0.0085 ( 25.79%) -0.5078* O 9 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0005 0.0000 -0.0017 0.0000 1.0000 0.0013 154. (0.00926) BD*( 1) C 3 - O 7 ( 69.98%) 0.8366* C 3 s( 33.41%)p 1.99( 66.59%) -0.0002 0.5536 0.1662 0.0000 0.0000 0.8142 -0.0549 0.0019 -0.0001 ( 30.02%) -0.5479* O 7 s( 43.70%)p 1.29( 56.30%) 0.0000 0.6606 0.0262 0.0000 0.0000 -0.7500 0.0222 -0.0018 0.0001 155. (0.13312) BD*( 2) C 3 - O 7 ( 74.31%) 0.8620* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0023 0.0000 0.9999 0.0102 ( 25.69%) -0.5069* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0024 0.0000 1.0000 0.0021 156. (0.13500) BD*( 3) C 3 - O 7 ( 74.05%) 0.8605* C 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0156 0.0000 0.0000 -0.0005 0.0000 ( 25.95%) -0.5094* O 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0006 0.0000 0.0000 -0.0005 0.0000 157. (0.00935) BD*( 1) C 4 - O 6 ( 69.98%) 0.8366* C 4 s( 33.44%)p 1.99( 66.56%) -0.0002 0.5539 0.1659 0.0001 0.0000 0.0222 -0.0015 0.8137 -0.0556 ( 30.02%) -0.5479* O 6 s( 43.73%)p 1.29( 56.27%) 0.0000 0.6608 0.0260 -0.0001 0.0000 -0.0231 0.0007 -0.7495 0.0221 158. (0.13388) BD*( 2) C 4 - O 6 ( 74.25%) 0.8617* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 -0.0016 0.0006 0.0000 0.9996 0.0094 -0.0259 0.0010 ( 25.75%) -0.5075* O 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0002 0.0006 0.0000 0.9995 0.0017 -0.0303 0.0000 159. (0.14336) BD*( 3) C 4 - O 6 ( 74.11%) 0.8609* C 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0157 -0.0006 0.0000 -0.0001 0.0000 ( 25.89%) -0.5088* O 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0007 -0.0006 0.0000 -0.0001 0.0000 160. (0.00935) BD*( 1) C 5 - O 8 ( 69.98%) 0.8366* C 5 s( 33.44%)p 1.99( 66.56%) -0.0002 0.5539 0.1659 -0.0001 0.0000 0.0255 -0.0017 -0.8136 0.0556 ( 30.02%) -0.5479* O 8 s( 43.73%)p 1.29( 56.27%) 0.0000 0.6608 0.0260 0.0000 0.0000 -0.0261 0.0008 0.7494 -0.0221 161. (0.13390) BD*( 2) C 5 - O 8 ( 74.24%) 0.8617* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0015 -0.0016 -0.0008 0.0000 0.9995 0.0094 0.0299 -0.0010 ( 25.76%) -0.5075* O 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0002 -0.0008 0.0000 0.9994 0.0017 0.0342 0.0000 162. (0.14352) BD*( 3) C 5 - O 8 ( 74.11%) 0.8609* C 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.9999 0.0157 0.0008 0.0000 -0.0001 0.0000 ( 25.89%) -0.5088* O 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 0.0007 0.0008 0.0000 0.0000 0.0000 163. (0.18748) BD*( 1) P 10 -Cl 12 ( 65.41%) 0.8087* P 10 s( 14.73%)p 5.69( 83.82%)d 0.10( 1.45%) 0.3837 0.0116 0.4057 0.0192 -0.4290 -0.0110 -0.6991 -0.0195 -0.0485 -0.0777 0.0695 0.0094 0.0343 ( 34.59%) -0.5882*Cl 12 s( 12.87%)p 6.77( 87.13%) 0.3587 0.0010 -0.3763 -0.0056 0.4486 0.0079 0.7268 0.0135 164. (0.19059) BD*( 1) P 10 -Cl 13 ( 65.28%) 0.8079* P 10 s( 14.98%)p 5.58( 83.57%)d 0.10( 1.45%) 0.3869 0.0126 0.4748 0.0208 0.7806 0.0216 -0.0010 0.0000 0.0987 -0.0001 -0.0002 -0.0292 -0.0626 ( 34.72%) -0.5893*Cl 13 s( 12.96%)p 6.71( 87.04%) 0.3601 0.0021 -0.4564 -0.0069 -0.8135 -0.0150 0.0011 0.0000 165. (0.18751) BD*( 1) P 10 -Cl 14 ( 65.40%) 0.8087* P 10 s( 14.74%)p 5.69( 83.81%)d 0.10( 1.45%) 0.3837 0.0116 0.4067 0.0193 -0.4278 -0.0109 0.6992 0.0196 -0.0485 0.0778 -0.0693 0.0096 0.0343 ( 34.60%) -0.5882*Cl 14 s( 12.87%)p 6.77( 87.13%) 0.3588 0.0011 -0.3775 -0.0056 0.4474 0.0079 -0.7269 -0.0135 166. (0.19059) BD*( 1) P 11 -Cl 15 ( 65.28%) 0.8079* P 11 s( 14.98%)p 5.58( 83.57%)d 0.10( 1.45%) -0.3869 -0.0126 0.4748 0.0208 -0.7806 -0.0216 0.0019 0.0000 0.0987 -0.0003 0.0003 0.0292 0.0626 ( 34.72%) -0.5893*Cl 15 s( 12.97%)p 6.71( 87.03%) -0.3601 -0.0021 -0.4565 -0.0069 0.8135 0.0150 -0.0020 0.0000 167. (0.18752) BD*( 1) P 11 -Cl 16 ( 65.40%) 0.8087* P 11 s( 14.74%)p 5.69( 83.81%)d 0.10( 1.45%) 0.3837 0.0116 -0.4067 -0.0193 -0.4271 -0.0109 0.6996 0.0196 0.0484 -0.0779 -0.0692 0.0097 0.0344 ( 34.60%) -0.5882*Cl 16 s( 12.87%)p 6.77( 87.13%) 0.3588 0.0011 0.3775 0.0056 0.4466 0.0079 -0.7273 -0.0135 168. (0.18748) BD*( 1) P 11 -Cl 17 ( 65.41%) 0.8087* P 11 s( 14.73%)p 5.69( 83.82%)d 0.10( 1.45%) 0.3837 0.0116 -0.4056 -0.0192 -0.4298 -0.0110 -0.6986 -0.0195 0.0486 0.0776 0.0696 0.0093 0.0342 ( 34.59%) -0.5882*Cl 17 s( 12.87%)p 6.77( 87.13%) 0.3587 0.0010 0.3762 0.0056 0.4494 0.0080 0.7263 0.0135 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 ======================================================================================== 5. BD ( 1)Mo 1 - P 10 90.0 358.4 -- -- -- 90.0 176.8 1.5 6. BD ( 1)Mo 1 - P 11 90.0 181.6 -- -- -- 90.0 3.2 1.5 8. BD ( 2) C 2 - O 9 90.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 9. BD ( 3) C 2 - O 9 90.1 270.0 0.1 254.8 90.0 0.1 254.5 90.0 11. BD ( 2) C 3 - O 7 89.9 90.0 0.1 282.9 90.0 0.1 282.4 90.0 12. BD ( 3) C 3 - O 7 89.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 14. BD ( 2) C 4 - O 6 1.7 89.7 88.6 270.0 90.3 91.7 90.0 89.9 15. BD ( 3) C 4 - O 6 1.7 89.7 90.0 0.0 90.0 90.0 0.0 90.0 17. BD ( 2) C 5 - O 8 178.1 90.1 91.6 270.0 90.3 88.0 90.0 89.9 18. BD ( 3) C 5 - O 8 178.1 90.1 90.0 0.0 90.0 90.0 0.0 90.0 19. BD ( 1) P 10 -Cl 12 139.9 312.8 -- -- -- 38.8 129.9 2.2 20. BD ( 1) P 10 -Cl 13 90.1 58.8 -- -- -- 89.9 240.8 2.0 21. BD ( 1) P 10 -Cl 14 40.1 312.9 -- -- -- 141.2 130.1 2.2 22. BD ( 1) P 11 -Cl 15 90.1 121.3 -- -- -- 89.9 299.2 2.0 23. BD ( 1) P 11 -Cl 16 40.0 227.0 -- -- -- 141.3 49.9 2.2 24. BD ( 1) P 11 -Cl 17 139.9 227.3 -- -- -- 38.8 50.1 2.2 40. LP ( 1) O 6 -- -- 1.7 89.7 -- -- -- -- 41. LP ( 1) O 7 -- -- 89.9 90.0 -- -- -- -- 42. LP ( 1) O 8 -- -- 178.1 90.1 -- -- -- -- 43. LP ( 1) O 9 -- -- 90.1 270.0 -- -- -- -- 45. LP ( 2)Cl 12 -- -- 113.8 193.2 -- -- -- -- 46. LP ( 3)Cl 12 -- -- 120.9 87.8 -- -- -- -- 48. LP ( 2)Cl 13 -- -- 90.0 147.6 -- -- -- -- 49. LP ( 3)Cl 13 -- -- 0.1 61.3 -- -- -- -- 51. LP ( 2)Cl 14 -- -- 66.1 193.2 -- -- -- -- 52. LP ( 3)Cl 14 -- -- 59.2 87.8 -- -- -- -- 54. LP ( 2)Cl 15 -- -- 90.0 32.4 -- -- -- -- 55. LP ( 3)Cl 15 -- -- 0.1 104.3 -- -- -- -- 57. LP ( 2)Cl 16 -- -- 66.1 346.9 -- -- -- -- 58. LP ( 3)Cl 16 -- -- 59.2 92.2 -- -- -- -- 60. LP ( 2)Cl 17 -- -- 113.8 346.8 -- -- -- -- 61. LP ( 3)Cl 17 -- -- 121.0 92.2 -- -- -- -- 149. BD*( 1)Mo 1 - P 10 90.0 358.4 -- -- -- 90.0 176.8 1.5 150. BD*( 1)Mo 1 - P 11 90.0 181.6 -- -- -- 90.0 3.2 1.5 152. BD*( 2) C 2 - O 9 90.1 270.0 90.0 0.0 90.0 90.0 0.0 90.0 153. BD*( 3) C 2 - O 9 90.1 270.0 0.1 254.8 90.0 0.1 254.5 90.0 155. BD*( 2) C 3 - O 7 89.9 90.0 0.1 282.9 90.0 0.1 282.4 90.0 156. BD*( 3) C 3 - O 7 89.9 90.0 90.0 0.0 90.0 90.0 0.0 90.0 158. BD*( 2) C 4 - O 6 1.7 89.7 88.6 270.0 90.3 91.7 90.0 89.9 159. BD*( 3) C 4 - O 6 1.7 89.7 90.0 0.0 90.0 90.0 0.0 90.0 161. BD*( 2) C 5 - O 8 178.1 90.1 91.6 270.0 90.3 88.0 90.0 89.9 162. BD*( 3) C 5 - O 8 178.1 90.1 90.0 0.0 90.0 90.0 0.0 90.0 163. BD*( 1) P 10 -Cl 12 139.9 312.8 -- -- -- 38.8 129.9 2.2 164. BD*( 1) P 10 -Cl 13 90.1 58.8 -- -- -- 89.9 240.8 2.0 165. BD*( 1) P 10 -Cl 14 40.1 312.9 -- -- -- 141.2 130.1 2.2 166. BD*( 1) P 11 -Cl 15 90.1 121.3 -- -- -- 89.9 299.2 2.0 167. BD*( 1) P 11 -Cl 16 40.0 227.0 -- -- -- 141.3 49.9 2.2 168. BD*( 1) P 11 -Cl 17 139.9 227.3 -- -- -- 38.8 50.1 2.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Mo 1 - C 2 / 62. RY*( 1)Mo 1 4.15 7.64 0.163 1. BD ( 1)Mo 1 - C 2 / 67. RY*( 6)Mo 1 6.23 3.65 0.138 1. BD ( 1)Mo 1 - C 2 / 74. RY*( 4) C 2 2.06 2.03 0.059 1. BD ( 1)Mo 1 - C 2 / 75. RY*( 1) C 3 1.76 1.09 0.040 1. BD ( 1)Mo 1 - C 2 / 79. RY*( 1) C 4 0.87 1.09 0.028 1. BD ( 1)Mo 1 - C 2 / 82. RY*( 4) C 4 0.93 2.02 0.040 1. BD ( 1)Mo 1 - C 2 / 83. RY*( 1) C 5 0.87 1.09 0.028 1. BD ( 1)Mo 1 - C 2 / 86. RY*( 4) C 5 0.93 2.02 0.040 1. BD ( 1)Mo 1 - C 2 / 93. RY*( 3) O 7 0.57 2.53 0.035 1. BD ( 1)Mo 1 - C 2 /101. RY*( 3) O 9 2.18 2.56 0.068 1. BD ( 1)Mo 1 - C 2 /108. RY*( 6) P 10 0.78 1.36 0.030 1. BD ( 1)Mo 1 - C 2 /110. RY*( 8) P 10 1.21 1.53 0.039 1. BD ( 1)Mo 1 - C 2 /111. RY*( 9) P 10 1.61 13.79 0.136 1. BD ( 1)Mo 1 - C 2 /117. RY*( 6) P 11 0.78 1.36 0.030 1. BD ( 1)Mo 1 - C 2 /119. RY*( 8) P 11 1.21 1.53 0.039 1. BD ( 1)Mo 1 - C 2 /120. RY*( 9) P 11 1.61 13.79 0.136 1. BD ( 1)Mo 1 - C 2 /145. BD*( 1)Mo 1 - C 2 1.39 0.95 0.032 1. BD ( 1)Mo 1 - C 2 /146. BD*( 1)Mo 1 - C 3 9.18 0.94 0.083 1. BD ( 1)Mo 1 - C 2 /147. BD*( 1)Mo 1 - C 4 6.84 0.94 0.072 1. BD ( 1)Mo 1 - C 2 /148. BD*( 1)Mo 1 - C 5 6.84 0.94 0.072 1. BD ( 1)Mo 1 - C 2 /149. BD*( 1)Mo 1 - P 10 7.05 1.31 0.086 1. BD ( 1)Mo 1 - C 2 /150. BD*( 1)Mo 1 - P 11 7.05 1.31 0.086 1. BD ( 1)Mo 1 - C 2 /151. BD*( 1) C 2 - O 9 0.88 1.15 0.029 1. BD ( 1)Mo 1 - C 2 /157. BD*( 1) C 4 - O 6 0.72 1.16 0.026 1. BD ( 1)Mo 1 - C 2 /158. BD*( 2) C 4 - O 6 1.72 0.56 0.028 1. BD ( 1)Mo 1 - C 2 /160. BD*( 1) C 5 - O 8 0.72 1.16 0.026 1. BD ( 1)Mo 1 - C 2 /161. BD*( 2) C 5 - O 8 1.72 0.56 0.028 1. BD ( 1)Mo 1 - C 2 /164. BD*( 1) P 10 -Cl 13 2.47 0.58 0.035 1. BD ( 1)Mo 1 - C 2 /166. BD*( 1) P 11 -Cl 15 2.47 0.58 0.035 2. BD ( 1)Mo 1 - C 3 / 62. RY*( 1)Mo 1 3.85 7.64 0.156 2. BD ( 1)Mo 1 - C 3 / 67. RY*( 6)Mo 1 5.29 3.65 0.127 2. BD ( 1)Mo 1 - C 3 / 71. RY*( 1) C 2 1.63 1.09 0.038 2. BD ( 1)Mo 1 - C 3 / 78. RY*( 4) C 3 1.76 2.05 0.055 2. BD ( 1)Mo 1 - C 3 / 79. RY*( 1) C 4 0.68 1.09 0.025 2. BD ( 1)Mo 1 - C 3 / 82. RY*( 4) C 4 0.88 2.03 0.039 2. BD ( 1)Mo 1 - C 3 / 83. RY*( 1) C 5 0.68 1.09 0.025 2. BD ( 1)Mo 1 - C 3 / 86. RY*( 4) C 5 0.88 2.02 0.039 2. BD ( 1)Mo 1 - C 3 / 93. RY*( 3) O 7 2.09 2.54 0.067 2. BD ( 1)Mo 1 - C 3 /110. RY*( 8) P 10 1.32 1.53 0.041 2. BD ( 1)Mo 1 - C 3 /111. RY*( 9) P 10 1.29 13.79 0.122 2. BD ( 1)Mo 1 - C 3 /119. RY*( 8) P 11 1.32 1.53 0.041 2. BD ( 1)Mo 1 - C 3 /120. RY*( 9) P 11 1.29 13.79 0.122 2. BD ( 1)Mo 1 - C 3 /145. BD*( 1)Mo 1 - C 2 8.74 0.95 0.081 2. BD ( 1)Mo 1 - C 3 /146. BD*( 1)Mo 1 - C 3 1.06 0.94 0.028 2. BD ( 1)Mo 1 - C 3 /147. BD*( 1)Mo 1 - C 4 6.68 0.95 0.071 2. BD ( 1)Mo 1 - C 3 /148. BD*( 1)Mo 1 - C 5 6.68 0.95 0.071 2. BD ( 1)Mo 1 - C 3 /149. BD*( 1)Mo 1 - P 10 6.28 1.31 0.081 2. BD ( 1)Mo 1 - C 3 /150. BD*( 1)Mo 1 - P 11 6.28 1.31 0.081 2. BD ( 1)Mo 1 - C 3 /154. BD*( 1) C 3 - O 7 0.86 1.16 0.029 2. BD ( 1)Mo 1 - C 3 /157. BD*( 1) C 4 - O 6 0.73 1.16 0.026 2. BD ( 1)Mo 1 - C 3 /158. BD*( 2) C 4 - O 6 1.88 0.56 0.029 2. BD ( 1)Mo 1 - C 3 /160. BD*( 1) C 5 - O 8 0.72 1.16 0.026 2. BD ( 1)Mo 1 - C 3 /161. BD*( 2) C 5 - O 8 1.87 0.56 0.029 2. BD ( 1)Mo 1 - C 3 /163. BD*( 1) P 10 -Cl 12 0.89 0.58 0.021 2. BD ( 1)Mo 1 - C 3 /165. BD*( 1) P 10 -Cl 14 0.88 0.58 0.021 2. BD ( 1)Mo 1 - C 3 /167. BD*( 1) P 11 -Cl 16 0.88 0.58 0.021 2. BD ( 1)Mo 1 - C 3 /168. BD*( 1) P 11 -Cl 17 0.89 0.58 0.021 3. BD ( 1)Mo 1 - C 4 / 62. RY*( 1)Mo 1 4.00 7.64 0.160 3. BD ( 1)Mo 1 - C 4 / 66. RY*( 5)Mo 1 1.10 1.23 0.034 3. BD ( 1)Mo 1 - C 4 / 67. RY*( 6)Mo 1 5.37 3.65 0.128 3. BD ( 1)Mo 1 - C 4 / 71. RY*( 1) C 2 0.67 1.09 0.025 3. BD ( 1)Mo 1 - C 4 / 74. RY*( 4) C 2 1.05 2.03 0.042 3. BD ( 1)Mo 1 - C 4 / 75. RY*( 1) C 3 0.86 1.09 0.028 3. BD ( 1)Mo 1 - C 4 / 78. RY*( 4) C 3 0.80 2.05 0.037 3. BD ( 1)Mo 1 - C 4 / 82. RY*( 4) C 4 1.85 2.02 0.056 3. BD ( 1)Mo 1 - C 4 / 83. RY*( 1) C 5 1.69 1.09 0.039 3. BD ( 1)Mo 1 - C 4 / 89. RY*( 3) O 6 2.14 2.54 0.067 3. BD ( 1)Mo 1 - C 4 / 97. RY*( 3) O 8 0.52 2.54 0.033 3. BD ( 1)Mo 1 - C 4 /109. RY*( 7) P 10 0.56 1.36 0.025 3. BD ( 1)Mo 1 - C 4 /110. RY*( 8) P 10 1.26 1.53 0.040 3. BD ( 1)Mo 1 - C 4 /111. RY*( 9) P 10 1.45 13.79 0.129 3. BD ( 1)Mo 1 - C 4 /118. RY*( 7) P 11 0.56 1.36 0.025 3. BD ( 1)Mo 1 - C 4 /119. RY*( 8) P 11 1.26 1.53 0.040 3. BD ( 1)Mo 1 - C 4 /120. RY*( 9) P 11 1.45 13.79 0.129 3. BD ( 1)Mo 1 - C 4 /145. BD*( 1)Mo 1 - C 2 7.05 0.95 0.073 3. BD ( 1)Mo 1 - C 4 /146. BD*( 1)Mo 1 - C 3 6.44 0.94 0.070 3. BD ( 1)Mo 1 - C 4 /147. BD*( 1)Mo 1 - C 4 1.19 0.94 0.030 3. BD ( 1)Mo 1 - C 4 /148. BD*( 1)Mo 1 - C 5 8.87 0.94 0.082 3. BD ( 1)Mo 1 - C 4 /149. BD*( 1)Mo 1 - P 10 6.66 1.31 0.084 3. BD ( 1)Mo 1 - C 4 /150. BD*( 1)Mo 1 - P 11 6.66 1.31 0.084 3. BD ( 1)Mo 1 - C 4 /151. BD*( 1) C 2 - O 9 0.70 1.15 0.026 3. BD ( 1)Mo 1 - C 4 /153. BD*( 3) C 2 - O 9 1.73 0.56 0.028 3. BD ( 1)Mo 1 - C 4 /154. BD*( 1) C 3 - O 7 0.73 1.16 0.027 3. BD ( 1)Mo 1 - C 4 /155. BD*( 2) C 3 - O 7 1.86 0.56 0.029 3. BD ( 1)Mo 1 - C 4 /157. BD*( 1) C 4 - O 6 0.88 1.16 0.029 3. BD ( 1)Mo 1 - C 4 /163. BD*( 1) P 10 -Cl 12 1.68 0.58 0.029 3. BD ( 1)Mo 1 - C 4 /168. BD*( 1) P 11 -Cl 17 1.68 0.58 0.029 4. BD ( 1)Mo 1 - C 5 / 62. RY*( 1)Mo 1 4.01 7.64 0.160 4. BD ( 1)Mo 1 - C 5 / 66. RY*( 5)Mo 1 1.10 1.23 0.034 4. BD ( 1)Mo 1 - C 5 / 67. RY*( 6)Mo 1 5.39 3.65 0.128 4. BD ( 1)Mo 1 - C 5 / 71. RY*( 1) C 2 0.67 1.09 0.025 4. BD ( 1)Mo 1 - C 5 / 74. RY*( 4) C 2 1.05 2.03 0.042 4. BD ( 1)Mo 1 - C 5 / 75. RY*( 1) C 3 0.86 1.09 0.028 4. BD ( 1)Mo 1 - C 5 / 78. RY*( 4) C 3 0.80 2.05 0.037 4. BD ( 1)Mo 1 - C 5 / 79. RY*( 1) C 4 1.69 1.09 0.039 4. BD ( 1)Mo 1 - C 5 / 86. RY*( 4) C 5 1.85 2.02 0.056 4. BD ( 1)Mo 1 - C 5 / 89. RY*( 3) O 6 0.52 2.54 0.033 4. BD ( 1)Mo 1 - C 5 / 97. RY*( 3) O 8 2.14 2.54 0.067 4. BD ( 1)Mo 1 - C 5 /109. RY*( 7) P 10 0.57 1.36 0.025 4. BD ( 1)Mo 1 - C 5 /110. RY*( 8) P 10 1.26 1.53 0.040 4. BD ( 1)Mo 1 - C 5 /111. RY*( 9) P 10 1.45 13.79 0.129 4. BD ( 1)Mo 1 - C 5 /118. RY*( 7) P 11 0.57 1.36 0.025 4. BD ( 1)Mo 1 - C 5 /119. RY*( 8) P 11 1.26 1.53 0.040 4. BD ( 1)Mo 1 - C 5 /120. RY*( 9) P 11 1.45 13.79 0.129 4. BD ( 1)Mo 1 - C 5 /145. BD*( 1)Mo 1 - C 2 7.05 0.95 0.073 4. BD ( 1)Mo 1 - C 5 /146. BD*( 1)Mo 1 - C 3 6.45 0.94 0.070 4. BD ( 1)Mo 1 - C 5 /147. BD*( 1)Mo 1 - C 4 8.87 0.94 0.082 4. BD ( 1)Mo 1 - C 5 /148. BD*( 1)Mo 1 - C 5 1.19 0.94 0.030 4. BD ( 1)Mo 1 - C 5 /149. BD*( 1)Mo 1 - P 10 6.66 1.31 0.084 4. BD ( 1)Mo 1 - C 5 /150. BD*( 1)Mo 1 - P 11 6.66 1.31 0.084 4. BD ( 1)Mo 1 - C 5 /151. BD*( 1) C 2 - O 9 0.70 1.15 0.026 4. BD ( 1)Mo 1 - C 5 /153. BD*( 3) C 2 - O 9 1.73 0.56 0.028 4. BD ( 1)Mo 1 - C 5 /154. BD*( 1) C 3 - O 7 0.73 1.16 0.027 4. BD ( 1)Mo 1 - C 5 /155. BD*( 2) C 3 - O 7 1.86 0.56 0.029 4. BD ( 1)Mo 1 - C 5 /160. BD*( 1) C 5 - O 8 0.88 1.16 0.029 4. BD ( 1)Mo 1 - C 5 /165. BD*( 1) P 10 -Cl 14 1.69 0.58 0.029 4. BD ( 1)Mo 1 - C 5 /167. BD*( 1) P 11 -Cl 16 1.69 0.58 0.029 5. BD ( 1)Mo 1 - P 10 / 62. RY*( 1)Mo 1 4.10 7.57 0.162 5. BD ( 1)Mo 1 - P 10 / 67. RY*( 6)Mo 1 1.83 3.57 0.075 5. BD ( 1)Mo 1 - P 10 / 71. RY*( 1) C 2 0.52 1.01 0.021 5. BD ( 1)Mo 1 - P 10 / 74. RY*( 4) C 2 0.72 1.95 0.035 5. BD ( 1)Mo 1 - P 10 / 78. RY*( 4) C 3 0.92 1.97 0.039 5. BD ( 1)Mo 1 - P 10 / 82. RY*( 4) C 4 0.80 1.95 0.036 5. BD ( 1)Mo 1 - P 10 / 86. RY*( 4) C 5 0.80 1.95 0.036 5. BD ( 1)Mo 1 - P 10 /105. RY*( 3) P 10 0.86 1.13 0.029 5. BD ( 1)Mo 1 - P 10 /111. RY*( 9) P 10 0.97 13.72 0.106 5. BD ( 1)Mo 1 - P 10 /145. BD*( 1)Mo 1 - C 2 5.80 0.87 0.064 5. BD ( 1)Mo 1 - P 10 /146. BD*( 1)Mo 1 - C 3 5.75 0.86 0.064 5. BD ( 1)Mo 1 - P 10 /147. BD*( 1)Mo 1 - C 4 5.79 0.87 0.064 5. BD ( 1)Mo 1 - P 10 /148. BD*( 1)Mo 1 - C 5 5.79 0.87 0.064 5. BD ( 1)Mo 1 - P 10 /149. BD*( 1)Mo 1 - P 10 6.17 1.23 0.078 5. BD ( 1)Mo 1 - P 10 /150. BD*( 1)Mo 1 - P 11 7.14 1.23 0.084 5. BD ( 1)Mo 1 - P 10 /151. BD*( 1) C 2 - O 9 0.76 1.08 0.026 5. BD ( 1)Mo 1 - P 10 /152. BD*( 2) C 2 - O 9 2.43 0.48 0.031 5. BD ( 1)Mo 1 - P 10 /154. BD*( 1) C 3 - O 7 0.76 1.08 0.026 5. BD ( 1)Mo 1 - P 10 /156. BD*( 3) C 3 - O 7 2.02 0.48 0.028 5. BD ( 1)Mo 1 - P 10 /157. BD*( 1) C 4 - O 6 0.77 1.08 0.027 5. BD ( 1)Mo 1 - P 10 /159. BD*( 3) C 4 - O 6 2.20 0.48 0.029 5. BD ( 1)Mo 1 - P 10 /160. BD*( 1) C 5 - O 8 0.77 1.08 0.027 5. BD ( 1)Mo 1 - P 10 /162. BD*( 3) C 5 - O 8 2.21 0.48 0.029 5. BD ( 1)Mo 1 - P 10 /163. BD*( 1) P 10 -Cl 12 3.10 0.50 0.036 5. BD ( 1)Mo 1 - P 10 /164. BD*( 1) P 10 -Cl 13 3.18 0.50 0.036 5. BD ( 1)Mo 1 - P 10 /165. BD*( 1) P 10 -Cl 14 3.10 0.50 0.036 6. BD ( 1)Mo 1 - P 11 / 62. RY*( 1)Mo 1 4.10 7.57 0.162 6. BD ( 1)Mo 1 - P 11 / 67. RY*( 6)Mo 1 1.83 3.57 0.075 6. BD ( 1)Mo 1 - P 11 / 71. RY*( 1) C 2 0.52 1.01 0.021 6. BD ( 1)Mo 1 - P 11 / 74. RY*( 4) C 2 0.72 1.95 0.035 6. BD ( 1)Mo 1 - P 11 / 78. RY*( 4) C 3 0.91 1.97 0.039 6. BD ( 1)Mo 1 - P 11 / 82. RY*( 4) C 4 0.80 1.95 0.036 6. BD ( 1)Mo 1 - P 11 / 86. RY*( 4) C 5 0.80 1.95 0.036 6. BD ( 1)Mo 1 - P 11 /114. RY*( 3) P 11 0.86 1.13 0.029 6. BD ( 1)Mo 1 - P 11 /120. RY*( 9) P 11 0.97 13.72 0.106 6. BD ( 1)Mo 1 - P 11 /145. BD*( 1)Mo 1 - C 2 5.80 0.87 0.064 6. BD ( 1)Mo 1 - P 11 /146. BD*( 1)Mo 1 - C 3 5.75 0.86 0.064 6. BD ( 1)Mo 1 - P 11 /147. BD*( 1)Mo 1 - C 4 5.79 0.87 0.064 6. BD ( 1)Mo 1 - P 11 /148. BD*( 1)Mo 1 - C 5 5.79 0.87 0.064 6. BD ( 1)Mo 1 - P 11 /149. BD*( 1)Mo 1 - P 10 7.14 1.23 0.084 6. BD ( 1)Mo 1 - P 11 /150. BD*( 1)Mo 1 - P 11 6.17 1.23 0.078 6. BD ( 1)Mo 1 - P 11 /151. BD*( 1) C 2 - O 9 0.76 1.08 0.026 6. BD ( 1)Mo 1 - P 11 /152. BD*( 2) C 2 - O 9 2.43 0.48 0.031 6. BD ( 1)Mo 1 - P 11 /154. BD*( 1) C 3 - O 7 0.76 1.08 0.026 6. BD ( 1)Mo 1 - P 11 /156. BD*( 3) C 3 - O 7 2.02 0.48 0.028 6. BD ( 1)Mo 1 - P 11 /157. BD*( 1) C 4 - O 6 0.77 1.08 0.027 6. BD ( 1)Mo 1 - P 11 /159. BD*( 3) C 4 - O 6 2.20 0.48 0.029 6. BD ( 1)Mo 1 - P 11 /160. BD*( 1) C 5 - O 8 0.77 1.08 0.027 6. BD ( 1)Mo 1 - P 11 /162. BD*( 3) C 5 - O 8 2.21 0.48 0.029 6. BD ( 1)Mo 1 - P 11 /166. BD*( 1) P 11 -Cl 15 3.18 0.50 0.036 6. BD ( 1)Mo 1 - P 11 /167. BD*( 1) P 11 -Cl 16 3.10 0.50 0.036 6. BD ( 1)Mo 1 - P 11 /168. BD*( 1) P 11 -Cl 17 3.10 0.50 0.036 7. BD ( 1) C 2 - O 9 / 62. RY*( 1)Mo 1 0.58 8.29 0.062 7. BD ( 1) C 2 - O 9 / 71. RY*( 1) C 2 2.07 1.73 0.054 7. BD ( 1) C 2 - O 9 / 78. RY*( 4) C 3 0.56 2.69 0.034 7. BD ( 1) C 2 - O 9 /145. BD*( 1)Mo 1 - C 2 0.97 1.59 0.036 10. BD ( 1) C 3 - O 7 / 62. RY*( 1)Mo 1 0.52 8.29 0.059 10. BD ( 1) C 3 - O 7 / 74. RY*( 4) C 2 0.56 2.68 0.035 10. BD ( 1) C 3 - O 7 / 75. RY*( 1) C 3 2.07 1.73 0.054 10. BD ( 1) C 3 - O 7 /146. BD*( 1)Mo 1 - C 3 0.91 1.59 0.035 13. BD ( 1) C 4 - O 6 / 62. RY*( 1)Mo 1 0.54 8.29 0.059 13. BD ( 1) C 4 - O 6 / 79. RY*( 1) C 4 2.08 1.73 0.054 13. BD ( 1) C 4 - O 6 / 86. RY*( 4) C 5 0.55 2.67 0.034 13. BD ( 1) C 4 - O 6 /147. BD*( 1)Mo 1 - C 4 0.94 1.59 0.035 16. BD ( 1) C 5 - O 8 / 62. RY*( 1)Mo 1 0.54 8.29 0.060 16. BD ( 1) C 5 - O 8 / 82. RY*( 4) C 4 0.55 2.67 0.034 16. BD ( 1) C 5 - O 8 / 83. RY*( 1) C 5 2.08 1.73 0.054 16. BD ( 1) C 5 - O 8 /148. BD*( 1)Mo 1 - C 5 0.94 1.59 0.035 19. BD ( 1) P 10 -Cl 12 / 62. RY*( 1)Mo 1 0.66 7.66 0.064 19. BD ( 1) P 10 -Cl 12 /163. BD*( 1) P 10 -Cl 12 1.11 0.60 0.024 19. BD ( 1) P 10 -Cl 12 /164. BD*( 1) P 10 -Cl 13 2.77 0.60 0.038 19. BD ( 1) P 10 -Cl 12 /165. BD*( 1) P 10 -Cl 14 2.85 0.60 0.038 20. BD ( 1) P 10 -Cl 13 / 62. RY*( 1)Mo 1 0.58 7.67 0.060 20. BD ( 1) P 10 -Cl 13 /111. RY*( 9) P 10 0.54 13.82 0.077 20. BD ( 1) P 10 -Cl 13 /163. BD*( 1) P 10 -Cl 12 2.81 0.60 0.038 20. BD ( 1) P 10 -Cl 13 /164. BD*( 1) P 10 -Cl 13 1.11 0.60 0.024 20. BD ( 1) P 10 -Cl 13 /165. BD*( 1) P 10 -Cl 14 2.81 0.60 0.038 21. BD ( 1) P 10 -Cl 14 / 62. RY*( 1)Mo 1 0.66 7.66 0.064 21. BD ( 1) P 10 -Cl 14 /163. BD*( 1) P 10 -Cl 12 2.85 0.60 0.038 21. BD ( 1) P 10 -Cl 14 /164. BD*( 1) P 10 -Cl 13 2.77 0.60 0.038 21. BD ( 1) P 10 -Cl 14 /165. BD*( 1) P 10 -Cl 14 1.11 0.60 0.024 22. BD ( 1) P 11 -Cl 15 / 62. RY*( 1)Mo 1 0.58 7.67 0.060 22. BD ( 1) P 11 -Cl 15 /120. RY*( 9) P 11 0.54 13.82 0.077 22. BD ( 1) P 11 -Cl 15 /166. BD*( 1) P 11 -Cl 15 1.11 0.60 0.024 22. BD ( 1) P 11 -Cl 15 /167. BD*( 1) P 11 -Cl 16 2.81 0.60 0.038 22. BD ( 1) P 11 -Cl 15 /168. BD*( 1) P 11 -Cl 17 2.81 0.60 0.038 23. BD ( 1) P 11 -Cl 16 / 62. RY*( 1)Mo 1 0.66 7.66 0.064 23. BD ( 1) P 11 -Cl 16 /166. BD*( 1) P 11 -Cl 15 2.77 0.60 0.038 23. BD ( 1) P 11 -Cl 16 /167. BD*( 1) P 11 -Cl 16 1.11 0.60 0.024 23. BD ( 1) P 11 -Cl 16 /168. BD*( 1) P 11 -Cl 17 2.85 0.60 0.038 24. BD ( 1) P 11 -Cl 17 / 62. RY*( 1)Mo 1 0.66 7.66 0.064 24. BD ( 1) P 11 -Cl 17 /166. BD*( 1) P 11 -Cl 15 2.77 0.60 0.038 24. BD ( 1) P 11 -Cl 17 /167. BD*( 1) P 11 -Cl 16 2.85 0.60 0.038 24. BD ( 1) P 11 -Cl 17 /168. BD*( 1) P 11 -Cl 17 1.11 0.60 0.024 25. CR ( 1)Mo 1 / 62. RY*( 1)Mo 1 2.40 9.40 0.135 25. CR ( 1)Mo 1 / 67. RY*( 6)Mo 1 1.47 5.41 0.080 25. CR ( 1)Mo 1 / 71. RY*( 1) C 2 1.86 2.85 0.065 25. CR ( 1)Mo 1 / 74. RY*( 4) C 2 0.80 3.79 0.049 25. CR ( 1)Mo 1 / 75. RY*( 1) C 3 1.83 2.85 0.064 25. CR ( 1)Mo 1 / 78. RY*( 4) C 3 0.80 3.81 0.050 25. CR ( 1)Mo 1 / 79. RY*( 1) C 4 1.87 2.85 0.065 25. CR ( 1)Mo 1 / 82. RY*( 4) C 4 0.78 3.78 0.049 25. CR ( 1)Mo 1 / 83. RY*( 1) C 5 1.87 2.85 0.065 25. CR ( 1)Mo 1 / 86. RY*( 4) C 5 0.78 3.78 0.049 25. CR ( 1)Mo 1 /105. RY*( 3) P 10 1.66 2.97 0.063 25. CR ( 1)Mo 1 /110. RY*( 8) P 10 1.12 3.29 0.055 25. CR ( 1)Mo 1 /114. RY*( 3) P 11 1.66 2.97 0.063 25. CR ( 1)Mo 1 /119. RY*( 8) P 11 1.12 3.29 0.055 25. CR ( 1)Mo 1 /145. BD*( 1)Mo 1 - C 2 0.97 2.71 0.046 25. CR ( 1)Mo 1 /146. BD*( 1)Mo 1 - C 3 0.78 2.70 0.042 25. CR ( 1)Mo 1 /147. BD*( 1)Mo 1 - C 4 0.88 2.71 0.044 25. CR ( 1)Mo 1 /148. BD*( 1)Mo 1 - C 5 0.88 2.71 0.044 25. CR ( 1)Mo 1 /151. BD*( 1) C 2 - O 9 5.87 2.92 0.117 25. CR ( 1)Mo 1 /154. BD*( 1) C 3 - O 7 5.86 2.92 0.117 25. CR ( 1)Mo 1 /157. BD*( 1) C 4 - O 6 5.90 2.92 0.118 25. CR ( 1)Mo 1 /160. BD*( 1) C 5 - O 8 5.90 2.92 0.118 25. CR ( 1)Mo 1 /163. BD*( 1) P 10 -Cl 12 1.33 2.34 0.052 25. CR ( 1)Mo 1 /164. BD*( 1) P 10 -Cl 13 1.63 2.34 0.058 25. CR ( 1)Mo 1 /165. BD*( 1) P 10 -Cl 14 1.33 2.34 0.052 25. CR ( 1)Mo 1 /166. BD*( 1) P 11 -Cl 15 1.63 2.34 0.058 25. CR ( 1)Mo 1 /167. BD*( 1) P 11 -Cl 16 1.33 2.34 0.052 25. CR ( 1)Mo 1 /168. BD*( 1) P 11 -Cl 17 1.33 2.34 0.052 26. CR ( 2)Mo 1 /110. RY*( 8) P 10 0.81 2.42 0.040 26. CR ( 2)Mo 1 /119. RY*( 8) P 11 0.81 2.42 0.040 26. CR ( 2)Mo 1 /152. BD*( 2) C 2 - O 9 0.94 1.45 0.034 26. CR ( 2)Mo 1 /156. BD*( 3) C 3 - O 7 0.98 1.45 0.035 26. CR ( 2)Mo 1 /159. BD*( 3) C 4 - O 6 0.97 1.45 0.035 26. CR ( 2)Mo 1 /162. BD*( 3) C 5 - O 8 0.96 1.45 0.035 26. CR ( 2)Mo 1 /163. BD*( 1) P 10 -Cl 12 0.60 1.47 0.028 26. CR ( 2)Mo 1 /164. BD*( 1) P 10 -Cl 13 0.73 1.47 0.031 26. CR ( 2)Mo 1 /165. BD*( 1) P 10 -Cl 14 0.60 1.47 0.028 26. CR ( 2)Mo 1 /166. BD*( 1) P 11 -Cl 15 0.73 1.47 0.031 26. CR ( 2)Mo 1 /167. BD*( 1) P 11 -Cl 16 0.60 1.47 0.028 26. CR ( 2)Mo 1 /168. BD*( 1) P 11 -Cl 17 0.60 1.47 0.028 27. CR ( 3)Mo 1 / 71. RY*( 1) C 2 0.55 1.97 0.029 27. CR ( 3)Mo 1 / 75. RY*( 1) C 3 0.52 1.97 0.029 27. CR ( 3)Mo 1 /151. BD*( 1) C 2 - O 9 2.42 2.04 0.063 27. CR ( 3)Mo 1 /154. BD*( 1) C 3 - O 7 2.40 2.04 0.062 27. CR ( 3)Mo 1 /158. BD*( 2) C 4 - O 6 0.99 1.44 0.035 27. CR ( 3)Mo 1 /161. BD*( 2) C 5 - O 8 0.99 1.44 0.035 28. CR ( 4)Mo 1 / 79. RY*( 1) C 4 0.54 1.97 0.029 28. CR ( 4)Mo 1 / 83. RY*( 1) C 5 0.54 1.97 0.029 28. CR ( 4)Mo 1 /153. BD*( 3) C 2 - O 9 1.00 1.44 0.035 28. CR ( 4)Mo 1 /155. BD*( 2) C 3 - O 7 0.98 1.44 0.035 28. CR ( 4)Mo 1 /157. BD*( 1) C 4 - O 6 2.42 2.04 0.063 28. CR ( 4)Mo 1 /160. BD*( 1) C 5 - O 8 2.42 2.04 0.063 29. CR ( 1) C 2 /102. RY*( 4) O 9 0.72 10.95 0.079 29. CR ( 1) C 2 /145. BD*( 1)Mo 1 - C 2 1.41 10.56 0.111 29. CR ( 1) C 2 /151. BD*( 1) C 2 - O 9 0.99 10.76 0.092 30. CR ( 1) C 3 / 66. RY*( 5)Mo 1 0.55 10.84 0.069 30. CR ( 1) C 3 / 94. RY*( 4) O 7 0.72 10.95 0.079 30. CR ( 1) C 3 /146. BD*( 1)Mo 1 - C 3 1.40 10.55 0.111 30. CR ( 1) C 3 /154. BD*( 1) C 3 - O 7 0.99 10.77 0.092 31. CR ( 1) C 4 / 66. RY*( 5)Mo 1 0.57 10.84 0.070 31. CR ( 1) C 4 / 90. RY*( 4) O 6 0.72 10.95 0.079 31. CR ( 1) C 4 /147. BD*( 1)Mo 1 - C 4 1.40 10.55 0.111 31. CR ( 1) C 4 /157. BD*( 1) C 4 - O 6 0.99 10.77 0.093 32. CR ( 1) C 5 / 66. RY*( 5)Mo 1 0.56 10.84 0.070 32. CR ( 1) C 5 / 98. RY*( 4) O 8 0.72 10.95 0.079 32. CR ( 1) C 5 /148. BD*( 1)Mo 1 - C 5 1.40 10.55 0.111 32. CR ( 1) C 5 /160. BD*( 1) C 5 - O 8 0.99 10.77 0.093 33. CR ( 1) O 6 / 79. RY*( 1) C 4 6.24 19.50 0.313 33. CR ( 1) O 6 /147. BD*( 1)Mo 1 - C 4 0.83 19.35 0.115 34. CR ( 1) O 7 / 75. RY*( 1) C 3 6.21 19.50 0.312 34. CR ( 1) O 7 /146. BD*( 1)Mo 1 - C 3 0.82 19.35 0.115 35. CR ( 1) O 8 / 83. RY*( 1) C 5 6.24 19.50 0.313 35. CR ( 1) O 8 /148. BD*( 1)Mo 1 - C 5 0.83 19.35 0.116 36. CR ( 1) O 9 / 71. RY*( 1) C 2 6.22 19.49 0.312 36. CR ( 1) O 9 /145. BD*( 1)Mo 1 - C 2 0.83 19.36 0.116 37. LP ( 1)Mo 1 / 63. RY*( 2)Mo 1 1.54 0.74 0.034 37. LP ( 1)Mo 1 / 80. RY*( 2) C 4 2.39 0.66 0.040 37. LP ( 1)Mo 1 / 84. RY*( 2) C 5 2.40 0.67 0.040 37. LP ( 1)Mo 1 /103. RY*( 1) P 10 0.60 0.79 0.022 37. LP ( 1)Mo 1 /106. RY*( 4) P 10 2.73 0.93 0.050 37. LP ( 1)Mo 1 /112. RY*( 1) P 11 0.60 0.79 0.022 37. LP ( 1)Mo 1 /115. RY*( 4) P 11 2.73 0.93 0.050 37. LP ( 1)Mo 1 /159. BD*( 3) C 4 - O 6 30.20 0.19 0.072 37. LP ( 1)Mo 1 /162. BD*( 3) C 5 - O 8 30.15 0.19 0.072 37. LP ( 1)Mo 1 /163. BD*( 1) P 10 -Cl 12 4.01 0.21 0.027 37. LP ( 1)Mo 1 /165. BD*( 1) P 10 -Cl 14 4.04 0.21 0.027 37. LP ( 1)Mo 1 /167. BD*( 1) P 11 -Cl 16 4.05 0.21 0.027 37. LP ( 1)Mo 1 /168. BD*( 1) P 11 -Cl 17 4.01 0.21 0.027 38. LP ( 2)Mo 1 / 64. RY*( 3)Mo 1 0.93 0.75 0.027 38. LP ( 2)Mo 1 / 65. RY*( 4)Mo 1 0.76 0.62 0.022 38. LP ( 2)Mo 1 / 72. RY*( 2) C 2 2.99 0.70 0.046 38. LP ( 2)Mo 1 / 76. RY*( 2) C 3 1.91 0.64 0.035 38. LP ( 2)Mo 1 /104. RY*( 2) P 10 0.75 0.83 0.025 38. LP ( 2)Mo 1 /107. RY*( 5) P 10 2.35 0.95 0.047 38. LP ( 2)Mo 1 /113. RY*( 2) P 11 0.75 0.83 0.025 38. LP ( 2)Mo 1 /116. RY*( 5) P 11 2.35 0.95 0.047 38. LP ( 2)Mo 1 /149. BD*( 1)Mo 1 - P 10 0.63 0.93 0.024 38. LP ( 2)Mo 1 /150. BD*( 1)Mo 1 - P 11 0.63 0.93 0.024 38. LP ( 2)Mo 1 /152. BD*( 2) C 2 - O 9 28.33 0.19 0.070 38. LP ( 2)Mo 1 /156. BD*( 3) C 3 - O 7 32.55 0.19 0.075 38. LP ( 2)Mo 1 /163. BD*( 1) P 10 -Cl 12 1.17 0.20 0.015 38. LP ( 2)Mo 1 /164. BD*( 1) P 10 -Cl 13 5.90 0.20 0.033 38. LP ( 2)Mo 1 /165. BD*( 1) P 10 -Cl 14 1.15 0.20 0.015 38. LP ( 2)Mo 1 /166. BD*( 1) P 11 -Cl 15 5.90 0.20 0.033 38. LP ( 2)Mo 1 /167. BD*( 1) P 11 -Cl 16 1.15 0.20 0.015 38. LP ( 2)Mo 1 /168. BD*( 1) P 11 -Cl 17 1.17 0.20 0.015 39. LP ( 3)Mo 1 / 68. RY*( 7)Mo 1 0.82 0.52 0.021 39. LP ( 3)Mo 1 / 70. RY*( 9)Mo 1 1.10 0.59 0.026 39. LP ( 3)Mo 1 / 73. RY*( 3) C 2 2.19 0.58 0.037 39. LP ( 3)Mo 1 / 77. RY*( 3) C 3 2.27 0.59 0.038 39. LP ( 3)Mo 1 / 81. RY*( 3) C 4 2.17 0.60 0.037 39. LP ( 3)Mo 1 / 85. RY*( 3) C 5 2.17 0.60 0.037 39. LP ( 3)Mo 1 /153. BD*( 3) C 2 - O 9 29.77 0.17 0.071 39. LP ( 3)Mo 1 /155. BD*( 2) C 3 - O 7 27.15 0.17 0.068 39. LP ( 3)Mo 1 /158. BD*( 2) C 4 - O 6 28.30 0.17 0.069 39. LP ( 3)Mo 1 /161. BD*( 2) C 5 - O 8 28.33 0.17 0.069 40. LP ( 1) O 6 / 79. RY*( 1) C 4 14.21 1.24 0.119 40. LP ( 1) O 6 /147. BD*( 1)Mo 1 - C 4 5.12 1.10 0.068 41. LP ( 1) O 7 / 75. RY*( 1) C 3 14.05 1.24 0.118 41. LP ( 1) O 7 /146. BD*( 1)Mo 1 - C 3 5.05 1.10 0.067 42. LP ( 1) O 8 / 83. RY*( 1) C 5 14.22 1.24 0.119 42. LP ( 1) O 8 /148. BD*( 1)Mo 1 - C 5 5.12 1.10 0.068 43. LP ( 1) O 9 / 71. RY*( 1) C 2 14.18 1.24 0.118 43. LP ( 1) O 9 /145. BD*( 1)Mo 1 - C 2 5.13 1.10 0.068 44. LP ( 1)Cl 12 / 62. RY*( 1)Mo 1 0.54 7.75 0.058 44. LP ( 1)Cl 12 / 67. RY*( 6)Mo 1 0.82 3.76 0.050 44. LP ( 1)Cl 12 /105. RY*( 3) P 10 0.60 1.32 0.025 44. LP ( 1)Cl 12 /106. RY*( 4) P 10 1.12 1.41 0.035 44. LP ( 1)Cl 12 /107. RY*( 5) P 10 0.61 1.44 0.027 44. LP ( 1)Cl 12 /109. RY*( 7) P 10 0.89 1.47 0.032 44. LP ( 1)Cl 12 /110. RY*( 8) P 10 1.68 1.64 0.047 44. LP ( 1)Cl 12 /111. RY*( 9) P 10 1.70 13.90 0.138 44. LP ( 1)Cl 12 /124. RY*( 4)Cl 12 0.56 4.64 0.046 44. LP ( 1)Cl 12 /149. BD*( 1)Mo 1 - P 10 3.29 1.42 0.063 45. LP ( 2)Cl 12 /105. RY*( 3) P 10 1.14 0.97 0.030 45. LP ( 2)Cl 12 /109. RY*( 7) P 10 0.83 1.12 0.028 45. LP ( 2)Cl 12 /164. BD*( 1) P 10 -Cl 13 3.22 0.34 0.031 45. LP ( 2)Cl 12 /165. BD*( 1) P 10 -Cl 14 2.75 0.34 0.028 46. LP ( 3)Cl 12 /104. RY*( 2) P 10 0.93 0.96 0.027 46. LP ( 3)Cl 12 /107. RY*( 5) P 10 0.96 1.08 0.029 46. LP ( 3)Cl 12 /164. BD*( 1) P 10 -Cl 13 5.41 0.33 0.039 46. LP ( 3)Cl 12 /165. BD*( 1) P 10 -Cl 14 5.74 0.33 0.040 47. LP ( 1)Cl 13 / 62. RY*( 1)Mo 1 0.62 7.75 0.062 47. LP ( 1)Cl 13 / 67. RY*( 6)Mo 1 0.90 3.76 0.052 47. LP ( 1)Cl 13 /105. RY*( 3) P 10 0.65 1.32 0.026 47. LP ( 1)Cl 13 /107. RY*( 5) P 10 1.36 1.44 0.039 47. LP ( 1)Cl 13 /108. RY*( 6) P 10 1.33 1.47 0.040 47. LP ( 1)Cl 13 /110. RY*( 8) P 10 1.49 1.64 0.044 47. LP ( 1)Cl 13 /111. RY*( 9) P 10 1.74 13.90 0.139 47. LP ( 1)Cl 13 /128. RY*( 4)Cl 13 0.55 4.62 0.045 47. LP ( 1)Cl 13 /145. BD*( 1)Mo 1 - C 2 0.56 1.06 0.022 47. LP ( 1)Cl 13 /149. BD*( 1)Mo 1 - P 10 3.27 1.42 0.062 48. LP ( 2)Cl 13 /105. RY*( 3) P 10 1.20 0.97 0.031 48. LP ( 2)Cl 13 /108. RY*( 6) P 10 1.18 1.12 0.033 48. LP ( 2)Cl 13 /149. BD*( 1)Mo 1 - P 10 0.57 1.07 0.022 48. LP ( 2)Cl 13 /163. BD*( 1) P 10 -Cl 12 3.01 0.34 0.030 48. LP ( 2)Cl 13 /165. BD*( 1) P 10 -Cl 14 3.02 0.34 0.030 49. LP ( 3)Cl 13 /103. RY*( 1) P 10 1.36 0.92 0.032 49. LP ( 3)Cl 13 /106. RY*( 4) P 10 1.20 1.06 0.032 49. LP ( 3)Cl 13 /163. BD*( 1) P 10 -Cl 12 5.68 0.33 0.040 49. LP ( 3)Cl 13 /165. BD*( 1) P 10 -Cl 14 5.67 0.33 0.040 50. LP ( 1)Cl 14 / 62. RY*( 1)Mo 1 0.54 7.75 0.058 50. LP ( 1)Cl 14 / 67. RY*( 6)Mo 1 0.82 3.76 0.050 50. LP ( 1)Cl 14 /105. RY*( 3) P 10 0.60 1.32 0.025 50. LP ( 1)Cl 14 /106. RY*( 4) P 10 1.15 1.41 0.036 50. LP ( 1)Cl 14 /107. RY*( 5) P 10 0.58 1.44 0.026 50. LP ( 1)Cl 14 /109. RY*( 7) P 10 0.89 1.47 0.032 50. LP ( 1)Cl 14 /110. RY*( 8) P 10 1.68 1.64 0.047 50. LP ( 1)Cl 14 /111. RY*( 9) P 10 1.70 13.90 0.138 50. LP ( 1)Cl 14 /132. RY*( 4)Cl 14 0.56 4.64 0.046 50. LP ( 1)Cl 14 /149. BD*( 1)Mo 1 - P 10 3.29 1.42 0.063 51. LP ( 2)Cl 14 /105. RY*( 3) P 10 1.14 0.97 0.030 51. LP ( 2)Cl 14 /109. RY*( 7) P 10 0.83 1.12 0.028 51. LP ( 2)Cl 14 /163. BD*( 1) P 10 -Cl 12 2.74 0.34 0.028 51. LP ( 2)Cl 14 /164. BD*( 1) P 10 -Cl 13 3.22 0.34 0.031 52. LP ( 3)Cl 14 /104. RY*( 2) P 10 0.90 0.96 0.026 52. LP ( 3)Cl 14 /107. RY*( 5) P 10 0.99 1.08 0.030 52. LP ( 3)Cl 14 /163. BD*( 1) P 10 -Cl 12 5.74 0.33 0.040 52. LP ( 3)Cl 14 /164. BD*( 1) P 10 -Cl 13 5.40 0.33 0.039 53. LP ( 1)Cl 15 / 62. RY*( 1)Mo 1 0.62 7.75 0.062 53. LP ( 1)Cl 15 / 67. RY*( 6)Mo 1 0.90 3.76 0.052 53. LP ( 1)Cl 15 /114. RY*( 3) P 11 0.65 1.32 0.026 53. LP ( 1)Cl 15 /116. RY*( 5) P 11 1.35 1.44 0.039 53. LP ( 1)Cl 15 /117. RY*( 6) P 11 1.33 1.47 0.040 53. LP ( 1)Cl 15 /119. RY*( 8) P 11 1.49 1.64 0.044 53. LP ( 1)Cl 15 /120. RY*( 9) P 11 1.74 13.90 0.139 53. LP ( 1)Cl 15 /136. RY*( 4)Cl 15 0.55 4.62 0.045 53. LP ( 1)Cl 15 /145. BD*( 1)Mo 1 - C 2 0.56 1.06 0.022 53. LP ( 1)Cl 15 /150. BD*( 1)Mo 1 - P 11 3.27 1.42 0.062 54. LP ( 2)Cl 15 /114. RY*( 3) P 11 1.20 0.97 0.031 54. LP ( 2)Cl 15 /117. RY*( 6) P 11 1.18 1.12 0.033 54. LP ( 2)Cl 15 /150. BD*( 1)Mo 1 - P 11 0.57 1.07 0.022 54. LP ( 2)Cl 15 /167. BD*( 1) P 11 -Cl 16 3.02 0.34 0.030 54. LP ( 2)Cl 15 /168. BD*( 1) P 11 -Cl 17 3.01 0.34 0.030 55. LP ( 3)Cl 15 /112. RY*( 1) P 11 1.36 0.92 0.032 55. LP ( 3)Cl 15 /115. RY*( 4) P 11 1.20 1.06 0.032 55. LP ( 3)Cl 15 /167. BD*( 1) P 11 -Cl 16 5.67 0.33 0.040 55. LP ( 3)Cl 15 /168. BD*( 1) P 11 -Cl 17 5.68 0.33 0.040 56. LP ( 1)Cl 16 / 62. RY*( 1)Mo 1 0.54 7.75 0.058 56. LP ( 1)Cl 16 / 67. RY*( 6)Mo 1 0.82 3.76 0.050 56. LP ( 1)Cl 16 /114. RY*( 3) P 11 0.60 1.32 0.025 56. LP ( 1)Cl 16 /115. RY*( 4) P 11 1.16 1.41 0.036 56. LP ( 1)Cl 16 /116. RY*( 5) P 11 0.57 1.44 0.025 56. LP ( 1)Cl 16 /118. RY*( 7) P 11 0.88 1.47 0.032 56. LP ( 1)Cl 16 /119. RY*( 8) P 11 1.68 1.64 0.047 56. LP ( 1)Cl 16 /120. RY*( 9) P 11 1.70 13.90 0.138 56. LP ( 1)Cl 16 /140. RY*( 4)Cl 16 0.56 4.64 0.046 56. LP ( 1)Cl 16 /150. BD*( 1)Mo 1 - P 11 3.29 1.42 0.063 57. LP ( 2)Cl 16 /114. RY*( 3) P 11 1.14 0.97 0.030 57. LP ( 2)Cl 16 /118. RY*( 7) P 11 0.82 1.12 0.028 57. LP ( 2)Cl 16 /166. BD*( 1) P 11 -Cl 15 3.22 0.34 0.031 57. LP ( 2)Cl 16 /168. BD*( 1) P 11 -Cl 17 2.74 0.34 0.028 58. LP ( 3)Cl 16 /113. RY*( 2) P 11 0.89 0.96 0.026 58. LP ( 3)Cl 16 /116. RY*( 5) P 11 1.00 1.08 0.030 58. LP ( 3)Cl 16 /166. BD*( 1) P 11 -Cl 15 5.40 0.33 0.039 58. LP ( 3)Cl 16 /168. BD*( 1) P 11 -Cl 17 5.75 0.33 0.040 59. LP ( 1)Cl 17 / 62. RY*( 1)Mo 1 0.54 7.75 0.058 59. LP ( 1)Cl 17 / 67. RY*( 6)Mo 1 0.82 3.76 0.050 59. LP ( 1)Cl 17 /114. RY*( 3) P 11 0.60 1.32 0.025 59. LP ( 1)Cl 17 /115. RY*( 4) P 11 1.10 1.41 0.035 59. LP ( 1)Cl 17 /116. RY*( 5) P 11 0.63 1.44 0.027 59. LP ( 1)Cl 17 /118. RY*( 7) P 11 0.89 1.47 0.032 59. LP ( 1)Cl 17 /119. RY*( 8) P 11 1.68 1.64 0.047 59. LP ( 1)Cl 17 /120. RY*( 9) P 11 1.70 13.90 0.138 59. LP ( 1)Cl 17 /144. RY*( 4)Cl 17 0.56 4.64 0.046 59. LP ( 1)Cl 17 /150. BD*( 1)Mo 1 - P 11 3.30 1.42 0.063 60. LP ( 2)Cl 17 /114. RY*( 3) P 11 1.14 0.97 0.030 60. LP ( 2)Cl 17 /118. RY*( 7) P 11 0.83 1.12 0.028 60. LP ( 2)Cl 17 /166. BD*( 1) P 11 -Cl 15 3.22 0.34 0.031 60. LP ( 2)Cl 17 /167. BD*( 1) P 11 -Cl 16 2.74 0.34 0.028 61. LP ( 3)Cl 17 /113. RY*( 2) P 11 0.94 0.96 0.027 61. LP ( 3)Cl 17 /116. RY*( 5) P 11 0.96 1.08 0.029 61. LP ( 3)Cl 17 /166. BD*( 1) P 11 -Cl 15 5.40 0.33 0.039 61. LP ( 3)Cl 17 /167. BD*( 1) P 11 -Cl 16 5.74 0.33 0.040 149. BD*( 1)Mo 1 - P 10 / 62. RY*( 1)Mo 1 15.21 6.34 1.142 149. BD*( 1)Mo 1 - P 10 / 67. RY*( 6)Mo 1 25.33 2.35 0.905 149. BD*( 1)Mo 1 - P 10 / 74. RY*( 4) C 2 11.30 0.72 0.333 149. BD*( 1)Mo 1 - P 10 / 78. RY*( 4) C 3 9.79 0.74 0.313 149. BD*( 1)Mo 1 - P 10 / 82. RY*( 4) C 4 10.48 0.72 0.319 149. BD*( 1)Mo 1 - P 10 / 86. RY*( 4) C 5 10.49 0.72 0.319 149. BD*( 1)Mo 1 - P 10 / 87. RY*( 1) O 6 2.49 0.09 0.057 149. BD*( 1)Mo 1 - P 10 / 89. RY*( 3) O 6 2.80 1.23 0.219 149. BD*( 1)Mo 1 - P 10 / 90. RY*( 4) O 6 38.89 0.03 0.136 149. BD*( 1)Mo 1 - P 10 / 91. RY*( 1) O 7 1.19 0.09 0.038 149. BD*( 1)Mo 1 - P 10 / 93. RY*( 3) O 7 2.92 1.23 0.223 149. BD*( 1)Mo 1 - P 10 / 94. RY*( 4) O 7 36.02 0.04 0.137 149. BD*( 1)Mo 1 - P 10 / 95. RY*( 1) O 8 2.51 0.09 0.057 149. BD*( 1)Mo 1 - P 10 / 97. RY*( 3) O 8 2.80 1.23 0.219 149. BD*( 1)Mo 1 - P 10 / 98. RY*( 4) O 8 38.96 0.03 0.136 149. BD*( 1)Mo 1 - P 10 / 99. RY*( 1) O 9 4.08 0.11 0.078 149. BD*( 1)Mo 1 - P 10 /101. RY*( 3) O 9 2.73 1.25 0.218 149. BD*( 1)Mo 1 - P 10 /102. RY*( 4) O 9 43.59 0.03 0.136 149. BD*( 1)Mo 1 - P 10 /107. RY*( 5) P 10 19.60 0.02 0.067 149. BD*( 1)Mo 1 - P 10 /108. RY*( 6) P 10 1.37 0.05 0.031 149. BD*( 1)Mo 1 - P 10 /110. RY*( 8) P 10 51.83 0.23 0.398 149. BD*( 1)Mo 1 - P 10 /111. RY*( 9) P 10 29.15 12.49 2.245 149. BD*( 1)Mo 1 - P 10 /116. RY*( 5) P 11 2.75 0.02 0.025 149. BD*( 1)Mo 1 - P 10 /120. RY*( 9) P 11 0.69 12.49 0.345 149. BD*( 1)Mo 1 - P 10 /123. RY*( 3)Cl 12 2.36 0.05 0.040 149. BD*( 1)Mo 1 - P 10 /125. RY*( 1)Cl 13 0.62 4.25 0.190 149. BD*( 1)Mo 1 - P 10 /126. RY*( 2)Cl 13 3.55 0.10 0.070 149. BD*( 1)Mo 1 - P 10 /131. RY*( 3)Cl 14 2.40 0.05 0.040 149. BD*( 1)Mo 1 - P 10 /134. RY*( 2)Cl 15 1.61 0.10 0.047 149. BD*( 1)Mo 1 - P 10 /138. RY*( 2)Cl 16 1.47 0.11 0.048 149. BD*( 1)Mo 1 - P 10 /139. RY*( 3)Cl 16 0.62 0.05 0.021 149. BD*( 1)Mo 1 - P 10 /142. RY*( 2)Cl 17 1.46 0.11 0.048 149. BD*( 1)Mo 1 - P 10 /143. RY*( 3)Cl 17 0.60 0.05 0.020 150. BD*( 1)Mo 1 - P 11 / 62. RY*( 1)Mo 1 15.21 6.34 1.142 150. BD*( 1)Mo 1 - P 11 / 67. RY*( 6)Mo 1 25.33 2.35 0.905 150. BD*( 1)Mo 1 - P 11 / 74. RY*( 4) C 2 11.30 0.72 0.333 150. BD*( 1)Mo 1 - P 11 / 78. RY*( 4) C 3 9.79 0.74 0.313 150. BD*( 1)Mo 1 - P 11 / 82. RY*( 4) C 4 10.48 0.72 0.319 150. BD*( 1)Mo 1 - P 11 / 86. RY*( 4) C 5 10.50 0.72 0.319 150. BD*( 1)Mo 1 - P 11 / 87. RY*( 1) O 6 2.47 0.09 0.057 150. BD*( 1)Mo 1 - P 11 / 89. RY*( 3) O 6 2.80 1.23 0.219 150. BD*( 1)Mo 1 - P 11 / 90. RY*( 4) O 6 38.91 0.03 0.136 150. BD*( 1)Mo 1 - P 11 / 91. RY*( 1) O 7 1.20 0.09 0.038 150. BD*( 1)Mo 1 - P 11 / 93. RY*( 3) O 7 2.92 1.23 0.223 150. BD*( 1)Mo 1 - P 11 / 94. RY*( 4) O 7 36.03 0.04 0.137 150. BD*( 1)Mo 1 - P 11 / 95. RY*( 1) O 8 2.51 0.09 0.057 150. BD*( 1)Mo 1 - P 11 / 97. RY*( 3) O 8 2.80 1.23 0.219 150. BD*( 1)Mo 1 - P 11 / 98. RY*( 4) O 8 38.97 0.03 0.136 150. BD*( 1)Mo 1 - P 11 / 99. RY*( 1) O 9 4.09 0.11 0.078 150. BD*( 1)Mo 1 - P 11 /101. RY*( 3) O 9 2.73 1.25 0.218 150. BD*( 1)Mo 1 - P 11 /102. RY*( 4) O 9 43.58 0.03 0.136 150. BD*( 1)Mo 1 - P 11 /107. RY*( 5) P 10 2.75 0.02 0.025 150. BD*( 1)Mo 1 - P 11 /111. RY*( 9) P 10 0.69 12.49 0.345 150. BD*( 1)Mo 1 - P 11 /116. RY*( 5) P 11 19.62 0.02 0.067 150. BD*( 1)Mo 1 - P 11 /117. RY*( 6) P 11 1.38 0.05 0.031 150. BD*( 1)Mo 1 - P 11 /119. RY*( 8) P 11 51.83 0.23 0.398 150. BD*( 1)Mo 1 - P 11 /120. RY*( 9) P 11 29.15 12.49 2.245 150. BD*( 1)Mo 1 - P 11 /122. RY*( 2)Cl 12 1.46 0.11 0.048 150. BD*( 1)Mo 1 - P 11 /123. RY*( 3)Cl 12 0.61 0.05 0.020 150. BD*( 1)Mo 1 - P 11 /126. RY*( 2)Cl 13 1.61 0.10 0.047 150. BD*( 1)Mo 1 - P 11 /130. RY*( 2)Cl 14 1.47 0.11 0.048 150. BD*( 1)Mo 1 - P 11 /131. RY*( 3)Cl 14 0.62 0.05 0.021 150. BD*( 1)Mo 1 - P 11 /133. RY*( 1)Cl 15 0.62 4.25 0.190 150. BD*( 1)Mo 1 - P 11 /134. RY*( 2)Cl 15 3.56 0.10 0.070 150. BD*( 1)Mo 1 - P 11 /139. RY*( 3)Cl 16 2.41 0.05 0.041 150. BD*( 1)Mo 1 - P 11 /143. RY*( 3)Cl 17 2.35 0.05 0.040 152. BD*( 2) C 2 - O 9 / 72. RY*( 2) C 2 0.90 0.51 0.068 152. BD*( 2) C 2 - O 9 / 99. RY*( 1) O 9 1.18 0.85 0.103 152. BD*( 2) C 2 - O 9 /164. BD*( 1) P 10 -Cl 13 2.69 0.02 0.015 152. BD*( 2) C 2 - O 9 /166. BD*( 1) P 11 -Cl 15 2.69 0.02 0.015 153. BD*( 3) C 2 - O 9 / 73. RY*( 3) C 2 0.94 0.41 0.066 153. BD*( 3) C 2 - O 9 /100. RY*( 2) O 9 1.06 0.83 0.101 155. BD*( 2) C 3 - O 7 / 77. RY*( 3) C 3 0.96 0.42 0.068 155. BD*( 2) C 3 - O 7 / 92. RY*( 2) O 7 1.07 0.83 0.103 156. BD*( 3) C 3 - O 7 / 76. RY*( 2) C 3 0.72 0.46 0.061 156. BD*( 3) C 3 - O 7 / 91. RY*( 1) O 7 1.02 0.83 0.100 156. BD*( 3) C 3 - O 7 /163. BD*( 1) P 10 -Cl 12 0.95 0.02 0.009 156. BD*( 3) C 3 - O 7 /165. BD*( 1) P 10 -Cl 14 0.95 0.02 0.009 156. BD*( 3) C 3 - O 7 /167. BD*( 1) P 11 -Cl 16 0.94 0.02 0.009 156. BD*( 3) C 3 - O 7 /168. BD*( 1) P 11 -Cl 17 0.96 0.02 0.009 158. BD*( 2) C 4 - O 6 / 81. RY*( 3) C 4 0.93 0.42 0.067 158. BD*( 2) C 4 - O 6 / 88. RY*( 2) O 6 1.06 0.84 0.103 159. BD*( 3) C 4 - O 6 / 80. RY*( 2) C 4 0.80 0.48 0.064 159. BD*( 3) C 4 - O 6 / 87. RY*( 1) O 6 1.10 0.84 0.101 159. BD*( 3) C 4 - O 6 /163. BD*( 1) P 10 -Cl 12 1.85 0.02 0.013 159. BD*( 3) C 4 - O 6 /168. BD*( 1) P 11 -Cl 17 1.85 0.02 0.013 161. BD*( 2) C 5 - O 8 / 85. RY*( 3) C 5 0.93 0.42 0.067 161. BD*( 2) C 5 - O 8 / 96. RY*( 2) O 8 1.06 0.84 0.103 162. BD*( 3) C 5 - O 8 / 84. RY*( 2) C 5 0.80 0.48 0.064 162. BD*( 3) C 5 - O 8 / 95. RY*( 1) O 8 1.11 0.84 0.101 162. BD*( 3) C 5 - O 8 /165. BD*( 1) P 10 -Cl 14 1.86 0.02 0.013 162. BD*( 3) C 5 - O 8 /167. BD*( 1) P 11 -Cl 16 1.86 0.02 0.013 163. BD*( 1) P 10 -Cl 12 / 65. RY*( 4)Mo 1 0.59 0.41 0.045 163. BD*( 1) P 10 -Cl 12 /103. RY*( 1) P 10 1.58 0.59 0.085 163. BD*( 1) P 10 -Cl 12 /106. RY*( 4) P 10 1.06 0.73 0.078 163. BD*( 1) P 10 -Cl 12 /111. RY*( 9) P 10 1.73 13.21 0.439 163. BD*( 1) P 10 -Cl 12 /121. RY*( 1)Cl 12 6.29 4.72 0.501 163. BD*( 1) P 10 -Cl 12 /122. RY*( 2)Cl 12 0.68 0.84 0.070 163. BD*( 1) P 10 -Cl 12 /124. RY*( 4)Cl 12 3.35 3.95 0.335 164. BD*( 1) P 10 -Cl 13 / 65. RY*( 4)Mo 1 1.01 0.41 0.059 164. BD*( 1) P 10 -Cl 13 /104. RY*( 2) P 10 2.24 0.62 0.103 164. BD*( 1) P 10 -Cl 13 /107. RY*( 5) P 10 1.73 0.75 0.101 164. BD*( 1) P 10 -Cl 13 /108. RY*( 6) P 10 0.53 0.78 0.058 164. BD*( 1) P 10 -Cl 13 /111. RY*( 9) P 10 1.56 13.22 0.414 164. BD*( 1) P 10 -Cl 13 /125. RY*( 1)Cl 13 6.33 4.98 0.512 164. BD*( 1) P 10 -Cl 13 /128. RY*( 4)Cl 13 3.42 3.93 0.335 164. BD*( 1) P 10 -Cl 13 /145. BD*( 1)Mo 1 - C 2 0.57 0.37 0.035 165. BD*( 1) P 10 -Cl 14 / 65. RY*( 4)Mo 1 0.60 0.41 0.045 165. BD*( 1) P 10 -Cl 14 /103. RY*( 1) P 10 1.53 0.59 0.083 165. BD*( 1) P 10 -Cl 14 /106. RY*( 4) P 10 1.09 0.73 0.079 165. BD*( 1) P 10 -Cl 14 /111. RY*( 9) P 10 1.72 13.21 0.439 165. BD*( 1) P 10 -Cl 14 /129. RY*( 1)Cl 14 6.29 4.73 0.501 165. BD*( 1) P 10 -Cl 14 /130. RY*( 2)Cl 14 0.67 0.84 0.069 165. BD*( 1) P 10 -Cl 14 /132. RY*( 4)Cl 14 3.35 3.95 0.335 166. BD*( 1) P 11 -Cl 15 / 65. RY*( 4)Mo 1 1.01 0.41 0.059 166. BD*( 1) P 11 -Cl 15 /113. RY*( 2) P 11 2.24 0.62 0.103 166. BD*( 1) P 11 -Cl 15 /116. RY*( 5) P 11 1.73 0.75 0.101 166. BD*( 1) P 11 -Cl 15 /117. RY*( 6) P 11 0.53 0.78 0.058 166. BD*( 1) P 11 -Cl 15 /120. RY*( 9) P 11 1.56 13.22 0.414 166. BD*( 1) P 11 -Cl 15 /133. RY*( 1)Cl 15 6.33 4.98 0.512 166. BD*( 1) P 11 -Cl 15 /136. RY*( 4)Cl 15 3.42 3.93 0.335 166. BD*( 1) P 11 -Cl 15 /145. BD*( 1)Mo 1 - C 2 0.57 0.37 0.035 167. BD*( 1) P 11 -Cl 16 / 65. RY*( 4)Mo 1 0.60 0.41 0.045 167. BD*( 1) P 11 -Cl 16 /112. RY*( 1) P 11 1.52 0.59 0.083 167. BD*( 1) P 11 -Cl 16 /115. RY*( 4) P 11 1.10 0.73 0.080 167. BD*( 1) P 11 -Cl 16 /120. RY*( 9) P 11 1.72 13.21 0.439 167. BD*( 1) P 11 -Cl 16 /137. RY*( 1)Cl 16 6.29 4.73 0.501 167. BD*( 1) P 11 -Cl 16 /138. RY*( 2)Cl 16 0.67 0.84 0.069 167. BD*( 1) P 11 -Cl 16 /140. RY*( 4)Cl 16 3.35 3.95 0.335 168. BD*( 1) P 11 -Cl 17 / 65. RY*( 4)Mo 1 0.59 0.41 0.045 168. BD*( 1) P 11 -Cl 17 /112. RY*( 1) P 11 1.59 0.59 0.085 168. BD*( 1) P 11 -Cl 17 /115. RY*( 4) P 11 1.05 0.73 0.078 168. BD*( 1) P 11 -Cl 17 /120. RY*( 9) P 11 1.73 13.21 0.439 168. BD*( 1) P 11 -Cl 17 /141. RY*( 1)Cl 17 6.29 4.72 0.501 168. BD*( 1) P 11 -Cl 17 /142. RY*( 2)Cl 17 0.68 0.84 0.070 168. BD*( 1) P 11 -Cl 17 /144. RY*( 4)Cl 17 3.35 3.95 0.335 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (C4O4P2Cl6Mo) 1. BD ( 1)Mo 1 - C 2 1.90803 -0.61040 146(g),149(g),150(g),148(g) 147(g),67(g),62(g),166(v) 164(v),101(v),74(g),75(v) 158(v),161(v),111(v),120(v) 145(g),110(v),119(v),86(v) 82(v),151(g),79(v),83(v) 117(v),108(v),157(v),160(v) 93(r) 2. BD ( 1)Mo 1 - C 3 1.91163 -0.61182 145(g),148(g),147(g),149(g) 150(g),67(g),62(g),93(v) 158(v),161(v),78(g),71(v) 119(v),110(v),111(v),120(v) 146(g),168(v),163(v),165(v) 167(v),86(v),82(v),154(g) 157(v),160(v),79(v),83(v) 3. BD ( 1)Mo 1 - C 4 1.91041 -0.61096 148(g),145(g),149(g),150(g) 146(g),67(g),62(g),89(v) 82(g),155(v),153(v),163(v) 168(v),83(v),111(v),120(v) 119(v),110(v),147(g),66(g) 74(v),157(g),75(v),78(v) 154(v),151(v),71(v),109(v) 118(v),97(r) 4. BD ( 1)Mo 1 - C 5 1.91038 -0.61095 147(g),145(g),150(g),149(g) 146(g),67(g),62(g),97(v) 86(g),155(v),167(v),165(v) 153(v),79(v),120(v),111(v) 110(v),119(v),148(g),66(g) 74(v),160(g),75(v),78(v) 154(v),151(v),71(v),118(v) 109(v),89(r) 5. BD ( 1)Mo 1 - P 10 1.87081 -0.53265 150(g),149(g),145(g),148(g) 147(g),146(g),62(g),164(g) 165(g),163(g),152(v),162(v) 159(v),156(v),67(g),111(g) 78(v),105(g),82(v),86(v) 160(v),157(v),151(v),154(v) 74(v),71(v) 6. BD ( 1)Mo 1 - P 11 1.87081 -0.53265 149(g),150(g),145(g),148(g) 147(g),146(g),62(g),166(g) 167(g),168(g),152(v),162(v) 159(v),156(v),67(g),120(g) 78(v),114(g),82(v),86(v) 157(v),160(v),151(v),154(v) 74(v),71(v) 7. BD ( 1) C 2 - O 9 1.99832 -1.25185 71(g),145(g),62(v),78(r) 8. BD ( 2) C 2 - O 9 1.99556 -0.48440 9. BD ( 3) C 2 - O 9 1.99508 -0.48346 10. BD ( 1) C 3 - O 7 1.99838 -1.25479 75(g),146(g),74(r),62(v) 11. BD ( 2) C 3 - O 7 1.99555 -0.48524 12. BD ( 3) C 3 - O 7 1.99482 -0.48539 13. BD ( 1) C 4 - O 6 1.99835 -1.25344 79(g),147(g),86(r),62(v) 14. BD ( 2) C 4 - O 6 1.99533 -0.48402 15. BD ( 3) C 4 - O 6 1.99525 -0.48453 16. BD ( 1) C 5 - O 8 1.99835 -1.25342 83(g),148(g),82(r),62(v) 17. BD ( 2) C 5 - O 8 1.99533 -0.48400 18. BD ( 3) C 5 - O 8 1.99526 -0.48452 19. BD ( 1) P 10 -Cl 12 1.97775 -0.63060 165(g),164(g),163(g),62(v) 20. BD ( 1) P 10 -Cl 13 1.97739 -0.63290 163(g),165(g),164(g),62(v) 111(g) 21. BD ( 1) P 10 -Cl 14 1.97774 -0.63063 163(g),164(g),165(g),62(v) 22. BD ( 1) P 11 -Cl 15 1.97739 -0.63291 168(g),167(g),166(g),62(v) 120(g) 23. BD ( 1) P 11 -Cl 16 1.97774 -0.63063 168(g),166(g),167(g),62(v) 24. BD ( 1) P 11 -Cl 17 1.97775 -0.63058 167(g),166(g),168(g),62(v) 25. CR ( 1)Mo 1 1.97767 -2.37137 157(v),160(v),151(v),154(v) 62(g),83(v),79(v),71(v) 75(v),166(v),164(v),105(v) 114(v),67(g),167(v),165(v) 163(v),168(v),110(v),119(v) 145(g),148(g),147(g),78(v) 146(g),74(v),82(v),86(v) 26. CR ( 2)Mo 1 1.98715 -1.49931 156(v),159(v),162(v),152(v) 110(v),119(v),166(v),164(v) 167(v),165(v),163(v),168(v) 27. CR ( 3)Mo 1 1.99123 -1.49158 151(v),154(v),161(v),158(v) 71(v),75(v),164(v),166(v) 28. CR ( 4)Mo 1 1.99119 -1.49136 157(v),160(v),153(v),155(v) 83(v),79(v) 29. CR ( 1) C 2 1.99908 -10.22012 145(g),151(g),102(v) 30. CR ( 1) C 3 1.99908 -10.22037 146(g),154(g),94(v),66(v) 31. CR ( 1) C 4 1.99908 -10.21983 147(g),157(g),90(v),66(v) 32. CR ( 1) C 5 1.99908 -10.21983 148(g),160(g),98(v),66(v) 33. CR ( 1) O 6 1.99982 -19.02013 79(v),147(v) 34. CR ( 1) O 7 1.99982 -19.02148 75(v),146(v) 35. CR ( 1) O 8 1.99982 -19.02012 83(v),148(v) 36. CR ( 1) O 9 1.99983 -19.02004 71(v),145(v) 37. LP ( 1)Mo 1 1.57799 -0.23744 159(v),162(v),167(v),165(v) 163(v),168(v),106(v),115(v) 84(v),80(v),63(g),103(v) 112(v) 38. LP ( 2)Mo 1 1.57109 -0.23613 156(v),152(v),164(v),166(v) 72(v),107(v),116(v),76(v) 168(v),163(v),165(v),167(v) 64(g),65(g),104(v),113(v) 149(g),150(g) 39. LP ( 3)Mo 1 1.50017 -0.22028 153(v),161(v),158(v),155(v) 77(v),73(v),81(v),85(v) 70(g),68(g) 40. LP ( 1) O 6 1.97404 -0.76354 79(v),147(v) 41. LP ( 1) O 7 1.97442 -0.76490 75(v),146(v) 42. LP ( 1) O 8 1.97403 -0.76352 83(v),148(v) 43. LP ( 1) O 9 1.97392 -0.76365 71(v),145(v) 44. LP ( 1)Cl 12 1.98830 -0.72107 149(v),111(v),110(v),106(v) 109(v),67(r),107(v),105(v) 124(g),62(r) 45. LP ( 2)Cl 12 1.94145 -0.37427 164(v),165(v),105(v),109(v) 46. LP ( 3)Cl 12 1.92408 -0.36647 165(v),164(v),107(v),104(v) 47. LP ( 1)Cl 13 1.98805 -0.72151 149(v),111(v),110(v),107(v) 108(v),67(r),105(v),62(r) 145(r),128(g) 48. LP ( 2)Cl 13 1.94089 -0.37438 165(v),163(v),105(v),108(v) 149(v) 49. LP ( 3)Cl 13 1.92357 -0.36709 163(v),165(v),103(v),106(v) 50. LP ( 1)Cl 14 1.98830 -0.72107 149(v),111(v),110(v),106(v) 109(v),67(r),105(v),107(v) 132(g),62(r) 51. LP ( 2)Cl 14 1.94144 -0.37428 164(v),163(v),105(v),109(v) 52. LP ( 3)Cl 14 1.92407 -0.36648 163(v),164(v),107(v),104(v) 53. LP ( 1)Cl 15 1.98805 -0.72152 150(v),120(v),119(v),116(v) 117(v),67(r),114(v),62(r) 145(r),136(g) 54. LP ( 2)Cl 15 1.94089 -0.37438 167(v),168(v),114(v),117(v) 150(v) 55. LP ( 3)Cl 15 1.92357 -0.36710 168(v),167(v),112(v),115(v) 56. LP ( 1)Cl 16 1.98830 -0.72107 150(v),120(v),119(v),115(v) 118(v),67(r),114(v),116(v) 140(g),62(r) 57. LP ( 2)Cl 16 1.94144 -0.37428 166(v),168(v),114(v),118(v) 58. LP ( 3)Cl 16 1.92407 -0.36648 168(v),166(v),116(v),113(v) 59. LP ( 1)Cl 17 1.98830 -0.72107 150(v),120(v),119(v),115(v) 118(v),67(r),116(v),114(v) 144(g),62(r) 60. LP ( 2)Cl 17 1.94145 -0.37427 166(v),167(v),114(v),118(v) 61. LP ( 3)Cl 17 1.92408 -0.36647 167(v),166(v),116(v),113(v) 62. RY*( 1)Mo 1 0.00363 7.03317 63. RY*( 2)Mo 1 0.00249 0.50730 64. RY*( 3)Mo 1 0.00250 0.51462 65. RY*( 4)Mo 1 0.00233 0.38084 66. RY*( 5)Mo 1 0.00204 0.62186 67. RY*( 6)Mo 1 0.00144 3.04144 68. RY*( 7)Mo 1 0.00127 0.30389 69. RY*( 8)Mo 1 0.00098 0.17197 70. RY*( 9)Mo 1 0.00065 0.36928 71. RY*( 1) C 2 0.01976 0.47417 72. RY*( 2) C 2 0.00518 0.46124 73. RY*( 3) C 2 0.00444 0.35957 74. RY*( 4) C 2 0.00338 1.42126 75. RY*( 1) C 3 0.01922 0.47630 76. RY*( 2) C 3 0.00603 0.40520 77. RY*( 3) C 3 0.00434 0.36938 78. RY*( 4) C 3 0.00370 1.43590 79. RY*( 1) C 4 0.01961 0.47554 80. RY*( 2) C 4 0.00552 0.42738 81. RY*( 3) C 4 0.00442 0.37579 82. RY*( 4) C 4 0.00347 1.41326 83. RY*( 1) C 5 0.01961 0.47552 84. RY*( 2) C 5 0.00551 0.42793 85. RY*( 3) C 5 0.00442 0.37577 86. RY*( 4) C 5 0.00347 1.41301 87. RY*( 1) O 6 0.00068 0.79073 88. RY*( 2) O 6 0.00059 0.78881 89. RY*( 3) O 6 0.00041 1.93049 90. RY*( 4) O 6 0.00015 0.73040 91. RY*( 1) O 7 0.00061 0.78196 92. RY*( 2) O 7 0.00061 0.78571 93. RY*( 3) O 7 0.00041 1.92357 94. RY*( 4) O 7 0.00016 0.73374 95. RY*( 1) O 8 0.00068 0.79094 96. RY*( 2) O 8 0.00059 0.78866 97. RY*( 3) O 8 0.00041 1.93083 98. RY*( 4) O 8 0.00015 0.73034 99. RY*( 1) O 9 0.00073 0.80274 100. RY*( 2) O 9 0.00056 0.78112 101. RY*( 3) O 9 0.00042 1.95075 102. RY*( 4) O 9 0.00015 0.72693 103. RY*( 1) P 10 0.01916 0.55452 104. RY*( 2) P 10 0.01910 0.58894 105. RY*( 3) P 10 0.01545 0.59624 106. RY*( 4) P 10 0.01223 0.69303 107. RY*( 5) P 10 0.01220 0.71436 108. RY*( 6) P 10 0.00544 0.74805 109. RY*( 7) P 10 0.00533 0.74869 110. RY*( 8) P 10 0.00398 0.92286 111. RY*( 9) P 10 0.00091 13.18251 112. RY*( 1) P 11 0.01916 0.55451 113. RY*( 2) P 11 0.01910 0.58896 114. RY*( 3) P 11 0.01545 0.59624 115. RY*( 4) P 11 0.01223 0.69303 116. RY*( 5) P 11 0.01220 0.71438 117. RY*( 6) P 11 0.00544 0.74805 118. RY*( 7) P 11 0.00533 0.74870 119. RY*( 8) P 11 0.00398 0.92285 120. RY*( 9) P 11 0.00091 13.18246 121. RY*( 1)Cl 12 0.00096 4.69018 122. RY*( 2)Cl 12 0.00023 0.81053 123. RY*( 3)Cl 12 0.00014 0.74483 124. RY*( 4)Cl 12 0.00002 3.91500 125. RY*( 1)Cl 13 0.00085 4.94809 126. RY*( 2)Cl 13 0.00021 0.79542 127. RY*( 3)Cl 13 0.00013 0.72323 128. RY*( 4)Cl 13 0.00002 3.90011 129. RY*( 1)Cl 14 0.00096 4.69329 130. RY*( 2)Cl 14 0.00023 0.81023 131. RY*( 3)Cl 14 0.00014 0.74529 132. RY*( 4)Cl 14 0.00002 3.91469 133. RY*( 1)Cl 15 0.00085 4.94802 134. RY*( 2)Cl 15 0.00021 0.79542 135. RY*( 3)Cl 15 0.00013 0.72323 136. RY*( 4)Cl 15 0.00002 3.89997 137. RY*( 1)Cl 16 0.00096 4.69396 138. RY*( 2)Cl 16 0.00023 0.81017 139. RY*( 3)Cl 16 0.00014 0.74539 140. RY*( 4)Cl 16 0.00002 3.91464 141. RY*( 1)Cl 17 0.00096 4.68960 142. RY*( 2)Cl 17 0.00023 0.81058 143. RY*( 3)Cl 17 0.00013 0.74475 144. RY*( 4)Cl 17 0.00002 3.91503 145. BD*( 1)Mo 1 - C 2 0.08320 0.33799 146. BD*( 1)Mo 1 - C 3 0.08142 0.33030 147. BD*( 1)Mo 1 - C 4 0.08254 0.33378 148. BD*( 1)Mo 1 - C 5 0.08256 0.33385 149. BD*( 1)Mo 1 - P 10 0.11417 0.69641 150(g),110(g),102(r),98(r) 90(r),94(r),111(g),67(g) 107(g),62(g),74(v),86(v) 82(v),78(v),65(g),72(v) 66(g),64(g),84(v),145(g) 80(v),148(g),147(g),75(v) 79(v),83(v),146(g),76(v) 71(v),99(r),105(g),126(v) 93(r),89(r),97(r),101(r) 95(r),116(v),87(r),131(v) 123(v),134(r),138(r),142(r) 108(g),91(r),114(v),120(v) 139(r),125(v),143(r) 150. BD*( 1)Mo 1 - P 11 0.11417 0.69641 149(g),119(g),102(r),98(r) 90(r),94(r),120(g),67(g) 116(g),62(g),74(v),86(v) 82(v),78(v),65(g),72(v) 66(g),64(g),84(v),145(g) 80(v),148(g),147(g),75(v) 79(v),83(v),146(g),76(v) 71(v),99(r),114(g),134(v) 93(r),89(r),97(r),101(r) 95(r),107(v),87(r),139(v) 143(v),126(r),130(r),122(r) 117(g),91(r),105(v),111(v) 131(r),133(v),123(r) 151. BD*( 1) C 2 - O 9 0.00924 0.54401 152. BD*( 2) C 2 - O 9 0.15108 -0.05108 156(r),166(r),164(r),99(g) 72(g) 153. BD*( 3) C 2 - O 9 0.13537 -0.04802 155(r),161(r),158(r),100(g) 73(g) 154. BD*( 1) C 3 - O 7 0.00926 0.54721 155. BD*( 2) C 3 - O 7 0.13312 -0.04773 153(r),161(r),158(r),92(g) 77(g) 156. BD*( 3) C 3 - O 7 0.13500 -0.05004 152(r),91(g),159(r),162(r) 76(g) 157. BD*( 1) C 4 - O 6 0.00935 0.54593 158. BD*( 2) C 4 - O 6 0.13388 -0.04748 161(r),155(r),153(r),88(g) 81(g) 159. BD*( 3) C 4 - O 6 0.14336 -0.05032 162(r),87(g),156(r),163(r) 168(r),80(g) 160. BD*( 1) C 5 - O 8 0.00935 0.54589 161. BD*( 2) C 5 - O 8 0.13390 -0.04748 158(r),155(r),153(r),96(g) 85(g) 162. BD*( 3) C 5 - O 8 0.14352 -0.05033 159(r),95(g),156(r),167(r) 165(r),84(g) 163. BD*( 1) P 10 -Cl 12 0.18748 -0.03237 168(r),165(g),167(r),121(g) 124(g),164(g),111(g),103(g) 159(r),106(g),166(r),122(g) 65(v),156(r) 164. BD*( 1) P 10 -Cl 13 0.19059 -0.03357 166(r),125(g),128(g),104(g) 165(g),163(g),107(g),111(g) 152(r),65(v),167(r),168(r) 108(g) 165. BD*( 1) P 10 -Cl 14 0.18751 -0.03238 167(r),168(r),163(g),129(g) 132(g),164(g),111(g),103(g) 162(r),106(g),166(r),130(g) 65(v),156(r) 166. BD*( 1) P 11 -Cl 15 0.19059 -0.03357 164(r),133(g),136(g),113(g) 167(g),168(g),116(g),120(g) 152(r),65(v),165(r),163(r) 117(g) 167. BD*( 1) P 11 -Cl 16 0.18752 -0.03238 165(r),168(g),163(r),137(g) 140(g),166(g),120(g),112(g) 162(r),115(g),164(r),138(g) 65(v),156(r) 168. BD*( 1) P 11 -Cl 17 0.18748 -0.03237 163(r),165(r),167(g),141(g) 144(g),166(g),120(g),112(g) 159(r),115(g),164(r),142(g) 65(v),156(r) ------------------------------- Total Lewis 226.81223 ( 98.6140%) Valence non-Lewis 2.83566 ( 1.2329%) Rydberg non-Lewis 0.35211 ( 0.1531%) ------------------------------- Total unit 1 230.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 17831 LenC2= 3404 LenP2D= 16901. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Defaulting to unpruned grid for atomic number 42. Full mass-weighted force constant matrix: Low frequencies --- -2.3113 -1.9719 0.0003 0.0005 0.0005 3.0102 Low frequencies --- 4.7056 7.0819 40.4783 Diagonal vibrational polarizability: 144.1659505 54.6720308 123.0818857 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 4.5855 7.0462 40.4783 Red. masses -- 22.2714 34.5973 25.8840 Frc consts -- 0.0003 0.0010 0.0250 IR Inten -- 0.0547 0.0000 0.1130 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.16 0.00 2 6 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.16 0.00 3 6 0.00 0.00 0.27 0.00 0.00 0.00 0.00 0.16 0.00 4 6 0.00 -0.21 0.05 0.05 0.00 0.00 0.00 0.26 0.00 5 6 0.00 0.21 0.05 -0.05 0.00 0.00 0.00 0.26 0.00 6 8 0.00 -0.33 0.05 0.08 0.00 0.00 0.00 0.38 0.00 7 8 0.00 0.00 0.42 0.00 0.00 0.00 0.00 0.16 0.00 8 8 0.00 0.32 0.05 -0.08 0.00 0.00 0.00 0.38 0.01 9 8 0.00 0.00 -0.24 0.00 0.00 0.00 0.00 0.16 0.00 10 15 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 -0.04 0.00 11 15 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 -0.04 0.00 12 17 -0.08 -0.19 0.06 0.04 0.35 -0.20 -0.16 -0.19 0.00 13 17 0.00 0.00 -0.29 0.00 0.00 0.40 0.25 -0.20 0.00 14 17 0.09 0.20 0.06 -0.04 -0.35 -0.20 -0.16 -0.19 0.00 15 17 0.00 0.00 -0.29 0.00 0.00 -0.41 -0.25 -0.20 0.00 16 17 -0.09 0.19 0.06 -0.04 0.35 0.20 0.16 -0.19 0.00 17 17 0.08 -0.19 0.06 0.04 -0.35 0.21 0.16 -0.19 0.00 4 5 6 A A A Frequencies -- 44.1064 74.3154 80.1490 Red. masses -- 24.3975 16.4065 19.0732 Frc consts -- 0.0280 0.0534 0.0722 IR Inten -- 0.0559 0.0035 1.0256 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.13 2 6 0.00 0.00 0.34 0.35 0.00 0.00 0.00 0.00 0.13 3 6 0.00 0.00 0.16 0.01 0.00 0.00 0.00 0.00 0.20 4 6 0.00 0.06 0.14 -0.14 0.00 0.00 0.00 0.02 -0.14 5 6 0.00 -0.07 0.14 -0.14 0.00 0.00 0.00 -0.02 -0.14 6 8 0.00 0.10 0.14 -0.31 0.00 0.00 0.00 0.06 -0.14 7 8 0.00 0.00 0.22 0.10 0.00 0.00 0.00 0.00 0.68 8 8 0.00 -0.10 0.14 -0.32 0.00 0.00 0.00 -0.05 -0.14 9 8 0.00 0.00 0.53 0.76 0.00 0.00 0.00 0.00 0.51 10 15 0.00 0.00 -0.04 -0.01 0.03 0.00 0.00 0.00 -0.08 11 15 0.00 0.00 -0.04 -0.01 -0.03 0.00 0.00 0.00 -0.08 12 17 -0.20 0.07 -0.21 -0.08 -0.03 0.00 0.16 -0.01 0.02 13 17 0.00 0.00 -0.12 0.11 -0.04 0.00 0.00 0.00 0.00 14 17 0.21 -0.07 -0.21 -0.08 -0.03 0.01 -0.16 0.01 0.02 15 17 0.00 0.00 -0.12 0.11 0.04 0.00 0.00 0.00 0.00 16 17 -0.21 -0.07 -0.21 -0.08 0.03 -0.01 0.16 0.01 0.02 17 17 0.20 0.07 -0.21 -0.08 0.03 0.00 -0.16 -0.01 0.02 7 8 9 A A A Frequencies -- 81.5078 84.2386 84.6165 Red. masses -- 18.9002 16.2347 17.2899 Frc consts -- 0.0740 0.0679 0.0729 IR Inten -- 1.0725 0.0108 0.0001 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.14 0.00 -0.13 0.00 0.00 0.01 0.00 0.00 3 6 0.00 -0.14 0.00 0.32 0.00 0.00 -0.03 0.00 0.00 4 6 0.00 0.17 0.00 -0.12 0.00 0.00 0.30 0.00 0.00 5 6 0.00 0.17 0.01 -0.17 0.00 0.00 -0.28 0.00 0.00 6 8 0.00 0.61 -0.02 -0.30 0.00 0.00 0.63 0.00 0.00 7 8 0.00 -0.14 0.00 0.68 0.00 0.00 -0.07 0.00 0.00 8 8 0.00 0.61 0.02 -0.41 0.00 0.00 -0.57 0.00 0.00 9 8 0.00 -0.14 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 10 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 11 15 0.00 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.02 12 17 0.09 0.00 0.00 0.08 0.06 0.00 0.12 -0.04 0.08 13 17 -0.18 0.02 0.00 -0.06 0.05 0.00 0.01 -0.01 0.05 14 17 0.09 0.00 0.00 0.05 0.06 0.01 -0.14 0.03 0.08 15 17 0.18 0.02 0.00 -0.06 -0.05 0.00 0.01 0.01 -0.05 16 17 -0.09 0.00 0.00 0.05 -0.06 -0.01 -0.14 -0.03 -0.08 17 17 -0.09 0.00 0.00 0.08 -0.06 0.00 0.12 0.04 -0.08 10 11 12 A A A Frequencies -- 88.1495 97.5102 116.8987 Red. masses -- 15.5791 17.7612 31.0789 Frc consts -- 0.0713 0.0995 0.2502 IR Inten -- 0.0066 0.2213 0.0002 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.02 -0.05 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.00 -0.19 0.08 0.00 0.00 -0.10 0.00 0.00 3 6 0.00 0.00 0.16 0.20 0.00 0.00 0.02 0.00 0.00 4 6 0.00 0.18 0.03 0.14 0.00 0.00 0.03 0.00 0.00 5 6 0.00 -0.18 0.02 0.14 0.00 0.00 0.04 0.00 0.00 6 8 0.00 0.47 0.02 0.44 0.00 0.00 0.09 0.00 0.00 7 8 0.00 0.00 0.39 0.57 0.00 0.00 0.18 0.00 0.00 8 8 0.00 -0.47 0.02 0.44 0.00 0.00 0.11 0.00 0.00 9 8 0.00 0.00 -0.52 0.31 0.00 0.00 -0.34 0.00 0.00 10 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 0.22 -0.01 11 15 0.00 0.00 0.01 -0.10 0.00 0.00 0.00 -0.22 0.01 12 17 -0.03 0.00 -0.01 -0.09 0.01 0.00 -0.20 0.18 -0.09 13 17 0.00 0.00 0.00 -0.15 0.03 0.00 0.43 -0.01 -0.01 14 17 0.03 0.00 -0.01 -0.10 0.01 0.00 -0.23 0.18 0.08 15 17 0.00 0.00 0.00 -0.15 -0.03 0.00 0.43 0.01 0.01 16 17 -0.03 0.00 -0.01 -0.10 -0.01 0.00 -0.23 -0.18 -0.08 17 17 0.03 0.00 -0.01 -0.09 -0.01 0.00 -0.20 -0.18 0.09 13 14 15 A A A Frequencies -- 116.9954 123.8944 146.4947 Red. masses -- 31.6742 34.4981 31.2986 Frc consts -- 0.2554 0.3120 0.3957 IR Inten -- 0.0000 0.0088 0.4584 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.18 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.07 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 4 6 0.07 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 5 6 -0.06 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.24 6 8 0.27 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 7 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 8 8 -0.26 0.00 0.00 0.00 0.04 0.00 0.00 0.00 0.24 9 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 10 15 0.00 0.01 0.22 0.22 0.00 0.00 0.00 0.00 -0.06 11 15 0.00 -0.01 -0.22 -0.22 0.00 0.00 0.00 0.00 -0.06 12 17 -0.40 -0.06 0.06 0.36 0.03 0.04 0.29 0.17 -0.01 13 17 0.02 0.00 0.23 0.42 -0.09 0.00 0.00 0.00 -0.34 14 17 0.38 0.07 0.07 0.36 0.03 -0.04 -0.29 -0.17 -0.01 15 17 0.02 0.00 -0.23 -0.42 -0.09 0.00 0.00 0.00 -0.34 16 17 0.38 -0.07 -0.07 -0.36 0.03 -0.04 0.29 -0.17 -0.01 17 17 -0.40 0.06 -0.06 -0.36 0.03 0.04 -0.29 0.17 -0.01 16 17 18 A A A Frequencies -- 148.1229 192.5930 193.1456 Red. masses -- 31.2925 33.5839 37.9259 Frc consts -- 0.4045 0.7339 0.8336 IR Inten -- 0.4269 0.0007 0.5978 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.19 0.00 0.01 0.00 0.00 0.35 0.00 0.00 2 6 0.00 0.25 0.00 0.01 0.00 0.00 0.20 0.00 0.00 3 6 0.00 0.24 0.00 0.00 0.00 0.00 0.15 0.00 0.00 4 6 0.00 0.08 0.00 -0.04 0.00 0.00 0.17 0.00 0.00 5 6 0.00 0.08 -0.01 0.05 0.00 0.00 0.17 0.00 0.00 6 8 0.00 -0.12 0.01 0.12 0.00 0.00 -0.14 0.00 0.00 7 8 0.00 0.24 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 8 8 0.00 -0.12 -0.01 -0.13 0.00 0.00 -0.13 0.00 0.00 9 8 0.00 0.25 0.00 -0.01 0.00 0.00 -0.24 0.00 0.00 10 15 0.01 -0.07 0.00 0.00 0.01 0.29 0.05 0.18 -0.01 11 15 -0.01 -0.07 0.00 0.00 -0.01 -0.29 0.05 -0.18 0.01 12 17 0.18 -0.24 0.19 -0.06 0.31 0.16 -0.21 -0.19 0.10 13 17 -0.29 0.10 0.00 0.00 0.01 -0.38 -0.11 0.34 0.01 14 17 0.18 -0.23 -0.19 0.04 -0.32 0.15 -0.21 -0.17 -0.11 15 17 0.29 0.10 0.00 0.00 -0.01 0.38 -0.11 -0.34 -0.01 16 17 -0.18 -0.23 -0.19 0.04 0.32 -0.15 -0.21 0.17 0.11 17 17 -0.18 -0.23 0.19 -0.06 -0.31 -0.16 -0.21 0.19 -0.10 19 20 21 A A A Frequencies -- 195.6421 217.3664 218.0408 Red. masses -- 36.2805 30.5925 30.7725 Frc consts -- 0.8182 0.8516 0.8620 IR Inten -- 0.4014 0.1506 0.1758 Atom AN X Y Z X Y Z X Y Z 1 42 0.26 0.00 0.00 0.00 0.00 0.12 0.00 0.11 0.00 2 6 0.09 0.00 0.00 0.00 0.00 0.08 0.00 0.21 0.00 3 6 0.17 0.00 0.00 0.00 0.00 0.09 0.00 0.22 0.00 4 6 0.13 0.00 0.00 0.00 0.01 0.22 0.00 0.08 0.00 5 6 0.13 0.00 0.00 0.00 -0.01 0.22 0.00 0.08 0.00 6 8 -0.09 0.00 0.00 0.00 -0.01 0.22 0.00 -0.08 0.00 7 8 -0.18 0.00 0.00 0.00 0.00 -0.08 0.00 0.22 0.00 8 8 -0.09 0.00 0.00 0.00 0.01 0.22 0.00 -0.08 0.00 9 8 0.01 0.00 0.00 0.00 0.00 -0.07 0.00 0.21 0.00 10 15 0.02 -0.23 0.00 0.00 0.00 -0.28 -0.02 -0.28 0.00 11 15 0.02 0.23 0.00 0.00 0.00 -0.28 0.02 -0.28 0.00 12 17 -0.10 0.13 -0.33 0.14 -0.26 -0.17 0.09 0.12 -0.26 13 17 -0.20 -0.18 0.00 0.00 0.00 0.26 -0.19 -0.32 0.00 14 17 -0.10 0.13 0.33 -0.14 0.26 -0.17 0.09 0.12 0.26 15 17 -0.20 0.18 0.00 0.00 0.00 0.26 0.19 -0.32 0.00 16 17 -0.10 -0.13 -0.33 0.14 0.26 -0.17 -0.09 0.12 0.26 17 17 -0.10 -0.13 0.33 -0.14 -0.26 -0.17 -0.09 0.12 -0.26 22 23 24 A A A Frequencies -- 272.8535 275.9044 347.4156 Red. masses -- 35.3535 34.1922 12.7385 Frc consts -- 1.5507 1.5335 0.9059 IR Inten -- 49.9027 0.0397 0.0123 Atom AN X Y Z X Y Z X Y Z 1 42 -0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.12 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.45 3 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.45 4 6 -0.11 0.00 0.00 0.00 0.00 0.01 0.00 -0.45 0.01 5 6 -0.11 0.00 0.00 0.00 0.00 -0.01 0.00 0.45 0.01 6 8 0.06 0.00 0.00 0.00 0.00 0.01 0.00 0.21 -0.01 7 8 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 8 8 0.06 0.00 0.00 0.00 0.00 -0.01 0.00 -0.21 -0.01 9 8 0.05 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.21 10 15 0.33 -0.02 0.00 -0.31 0.02 0.00 0.00 0.00 0.00 11 15 0.33 0.02 0.00 0.31 0.02 0.00 0.00 0.00 0.00 12 17 0.00 -0.16 -0.29 0.00 0.18 0.32 0.00 0.00 0.00 13 17 0.03 0.34 0.00 -0.03 -0.37 0.00 0.00 0.00 0.00 14 17 0.00 -0.16 0.29 0.00 0.18 -0.32 0.00 0.00 0.00 15 17 0.03 -0.34 0.00 0.03 -0.37 0.00 0.00 0.00 0.00 16 17 0.00 0.16 -0.29 0.00 0.18 -0.32 0.00 0.00 0.00 17 17 0.00 0.17 0.29 0.00 0.18 0.32 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 398.0766 400.9000 403.9073 Red. masses -- 16.8519 20.0572 14.4846 Frc consts -- 1.5734 1.8993 1.3923 IR Inten -- 0.6591 4.3891 0.0927 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.15 0.00 0.00 0.00 0.24 0.00 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.25 -0.61 0.00 0.00 3 6 0.00 0.53 0.00 0.00 -0.01 0.22 0.65 0.00 0.00 4 6 0.00 -0.16 -0.26 0.00 -0.02 -0.42 0.01 0.00 0.00 5 6 0.00 -0.16 0.25 0.00 0.02 -0.42 -0.03 0.00 0.00 6 8 0.00 0.05 -0.28 0.00 0.00 -0.43 0.00 0.00 0.00 7 8 0.00 0.55 0.00 0.00 -0.01 -0.08 -0.24 0.00 0.00 8 8 0.00 0.05 0.27 0.00 0.00 -0.43 0.01 0.00 0.00 9 8 0.00 0.02 0.00 0.00 0.00 -0.09 0.23 0.00 0.00 10 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 -0.15 -0.01 11 15 0.00 -0.11 0.00 0.00 0.00 0.14 -0.01 0.15 0.01 12 17 -0.02 0.02 0.03 0.05 -0.05 -0.08 -0.03 0.04 0.05 13 17 0.05 0.07 0.00 0.00 0.00 0.00 0.06 0.11 0.00 14 17 -0.02 0.02 -0.03 -0.05 0.04 -0.08 -0.03 0.03 -0.05 15 17 -0.05 0.07 0.00 0.00 0.00 0.00 0.06 -0.11 0.00 16 17 0.02 0.02 -0.03 0.05 0.04 -0.08 -0.03 -0.03 0.05 17 17 0.02 0.02 0.03 -0.05 -0.05 -0.08 -0.03 -0.04 -0.05 28 29 30 A A A Frequencies -- 404.0971 406.8299 411.1827 Red. masses -- 14.7548 16.2967 14.4381 Frc consts -- 1.4196 1.5892 1.4382 IR Inten -- 0.0000 5.4937 0.0353 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 -0.15 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.00 0.00 0.51 0.00 0.00 0.37 0.00 3 6 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 -0.34 0.00 4 6 0.63 0.00 0.00 0.00 -0.15 0.29 0.00 -0.01 -0.32 5 6 -0.62 0.00 0.00 0.00 -0.15 -0.30 0.00 -0.02 0.32 6 8 -0.23 0.00 0.00 0.00 0.06 0.31 0.00 0.00 -0.34 7 8 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.37 0.00 8 8 0.23 0.00 0.00 0.00 0.07 -0.31 0.00 -0.01 0.34 9 8 -0.01 0.00 0.00 0.00 0.53 0.00 0.00 0.40 0.00 10 15 0.00 0.01 -0.17 -0.01 -0.07 0.00 0.07 -0.01 0.00 11 15 0.00 -0.01 0.17 0.01 -0.07 0.00 -0.07 -0.01 0.00 12 17 -0.05 0.05 0.09 -0.02 0.02 0.02 -0.02 0.01 0.02 13 17 0.00 0.00 0.00 0.04 0.05 0.00 -0.02 -0.02 0.00 14 17 0.05 -0.05 0.09 -0.02 0.02 -0.02 -0.02 0.01 -0.02 15 17 0.00 0.00 0.00 -0.04 0.05 0.00 0.02 -0.02 0.00 16 17 0.05 0.05 -0.09 0.02 0.02 -0.02 0.02 0.01 -0.02 17 17 -0.05 -0.05 -0.09 0.02 0.02 0.02 0.02 0.01 0.02 31 32 33 A A A Frequencies -- 434.5442 453.7441 455.4561 Red. masses -- 32.3502 27.6811 27.5926 Frc consts -- 3.5991 3.3578 3.3724 IR Inten -- 800.6763 200.4225 201.3090 Atom AN X Y Z X Y Z X Y Z 1 42 -0.06 0.00 0.00 0.00 0.00 -0.10 0.00 -0.09 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.29 0.00 0.11 0.00 3 6 -0.07 0.00 0.00 0.00 0.00 -0.26 0.00 0.16 0.00 4 6 -0.03 0.00 0.00 0.00 0.01 0.14 0.00 -0.28 -0.03 5 6 -0.02 0.00 0.00 0.00 -0.02 0.14 0.00 -0.28 0.03 6 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 -0.05 7 8 0.02 0.00 0.00 0.00 0.00 0.09 0.00 0.18 0.00 8 8 0.01 0.00 0.00 0.00 0.00 0.16 0.00 0.10 0.04 9 8 -0.01 0.00 0.00 0.00 0.00 0.10 0.00 0.13 0.00 10 15 0.57 -0.06 0.00 0.00 0.00 0.51 -0.01 0.51 -0.01 11 15 0.57 0.06 0.00 0.00 0.01 0.51 0.01 0.51 0.00 12 17 -0.14 0.11 0.17 0.09 -0.09 -0.18 0.06 -0.09 -0.09 13 17 -0.14 -0.16 0.00 0.00 0.00 -0.03 -0.12 -0.21 0.00 14 17 -0.14 0.11 -0.17 -0.09 0.09 -0.18 0.06 -0.09 0.10 15 17 -0.14 0.16 0.00 0.00 0.00 -0.03 0.12 -0.21 0.00 16 17 -0.14 -0.10 0.17 0.09 0.09 -0.18 -0.06 -0.09 0.10 17 17 -0.14 -0.11 -0.17 -0.09 -0.09 -0.18 -0.06 -0.09 -0.09 34 35 36 A A A Frequencies -- 461.1455 462.0127 484.8389 Red. masses -- 23.2339 23.9760 12.3188 Frc consts -- 2.9110 3.0153 1.7061 IR Inten -- 0.0094 10.4772 0.1492 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 2 6 -0.01 0.00 0.00 -0.40 0.00 0.00 0.00 0.00 -0.47 3 6 0.01 0.00 0.00 0.46 0.00 0.00 0.00 0.00 0.49 4 6 0.45 0.00 0.00 -0.03 0.00 0.00 0.00 0.48 -0.02 5 6 -0.45 0.00 0.00 -0.02 0.00 0.00 0.00 -0.48 -0.02 6 8 -0.14 0.00 0.00 0.01 0.00 0.00 0.00 -0.14 0.00 7 8 0.00 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 -0.14 8 8 0.14 0.00 0.00 0.01 0.00 0.00 0.00 0.14 0.00 9 8 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.00 0.14 10 15 0.00 0.01 0.45 0.06 0.46 -0.01 0.00 0.00 0.00 11 15 0.00 -0.01 -0.45 0.06 -0.46 0.01 0.00 0.00 0.00 12 17 0.08 -0.08 -0.16 0.04 -0.07 -0.07 0.00 0.00 0.00 13 17 0.00 0.00 -0.02 -0.12 -0.21 0.00 0.00 0.00 0.00 14 17 -0.08 0.08 -0.15 0.04 -0.07 0.07 0.00 0.00 0.00 15 17 0.00 0.00 0.02 -0.12 0.21 0.00 0.00 0.00 0.00 16 17 -0.08 -0.08 0.15 0.04 0.07 -0.07 0.00 0.00 0.00 17 17 0.08 0.08 0.15 0.04 0.07 0.07 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 488.8710 527.5085 577.9554 Red. masses -- 30.6049 12.3774 14.7006 Frc consts -- 4.3095 2.0293 2.8932 IR Inten -- 0.2677 0.0022 110.7469 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 2 6 0.00 -0.07 0.00 0.50 0.00 0.00 0.00 0.00 0.66 3 6 0.00 0.09 0.00 0.45 0.00 0.00 0.00 0.00 0.66 4 6 0.00 0.01 0.08 -0.48 0.00 0.00 0.00 0.00 0.07 5 6 0.00 0.01 -0.08 -0.48 0.00 0.00 0.00 -0.01 0.06 6 8 0.00 0.00 0.11 0.15 0.00 0.00 0.00 0.00 0.07 7 8 0.00 0.12 0.00 -0.14 0.00 0.00 0.00 0.00 -0.20 8 8 0.00 0.00 -0.11 0.15 0.00 0.00 0.00 0.00 0.07 9 8 0.00 -0.10 0.00 -0.16 0.00 0.00 0.00 0.00 -0.20 10 15 0.60 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.08 11 15 -0.60 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.08 12 17 -0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 13 17 -0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 17 -0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 15 17 0.14 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 17 0.12 0.07 -0.12 0.00 0.00 0.00 0.00 0.01 -0.02 17 17 0.12 0.07 0.12 0.00 0.00 0.00 0.00 -0.01 -0.01 40 41 42 A A A Frequencies -- 578.3315 610.1675 1939.1787 Red. masses -- 14.7194 14.1558 13.4083 Frc consts -- 2.9006 3.1052 29.7070 IR Inten -- 112.8680 128.4097 1605.6488 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 -0.16 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.07 0.01 0.48 0.00 0.00 0.00 0.62 0.00 3 6 0.00 0.06 0.01 0.47 0.00 0.00 0.00 0.51 0.00 4 6 0.00 0.66 -0.02 0.48 0.00 0.00 0.00 0.00 0.02 5 6 0.00 0.66 0.03 0.48 0.00 0.00 0.00 0.00 -0.03 6 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 -0.02 7 8 0.00 0.07 0.00 -0.13 0.00 0.00 0.00 -0.38 0.00 8 8 0.00 -0.20 0.00 -0.14 0.00 0.00 0.00 0.00 0.02 9 8 0.00 0.07 0.00 -0.14 0.00 0.00 0.00 -0.46 0.00 10 15 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 15 0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1939.8842 1966.8337 2025.4902 Red. masses -- 13.4102 13.3281 13.2928 Frc consts -- 29.7328 30.3777 32.1312 IR Inten -- 1606.0192 5.8891 5.3960 Atom AN X Y Z X Y Z X Y Z 1 42 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 -0.39 0.00 3 6 0.00 0.00 0.00 0.00 0.46 0.00 0.00 0.43 0.00 4 6 0.00 0.02 0.57 0.00 -0.01 -0.41 0.00 0.01 0.41 5 6 0.00 -0.02 0.57 0.00 -0.01 0.41 0.00 0.01 -0.41 6 8 0.00 -0.01 -0.42 0.00 0.01 0.29 0.00 -0.01 -0.28 7 8 0.00 0.00 0.00 0.00 -0.33 0.00 0.00 -0.30 0.00 8 8 0.00 0.01 -0.42 0.00 0.01 -0.29 0.00 -0.01 0.28 9 8 0.00 0.00 0.00 0.00 0.25 0.00 0.00 0.27 0.00 10 15 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 11 15 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 42 and mass 97.90550 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 15 and mass 30.97376 Atom 11 has atomic number 15 and mass 30.97376 Atom 12 has atomic number 17 and mass 34.96885 Atom 13 has atomic number 17 and mass 34.96885 Atom 14 has atomic number 17 and mass 34.96885 Atom 15 has atomic number 17 and mass 34.96885 Atom 16 has atomic number 17 and mass 34.96885 Atom 17 has atomic number 17 and mass 34.96885 Molecular mass: 481.64580 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5746.50966******************** X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00008 Z 0.00000 0.00008 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01507 0.00674 0.00673 Rotational constants (GHZ): 0.31406 0.14034 0.14022 Zero-point vibrational energy 114141.8 (Joules/Mol) 27.28056 (Kcal/Mol) Warning -- explicit consideration of 41 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 6.60 10.14 58.24 63.46 106.92 (Kelvin) 115.32 117.27 121.20 121.74 126.83 140.30 168.19 168.33 178.26 210.77 213.12 277.10 277.89 281.49 312.74 313.71 392.57 396.96 499.85 572.74 576.81 581.13 581.40 585.34 591.60 625.21 652.84 655.30 663.48 664.73 697.57 703.38 758.97 831.55 832.09 877.89 2790.04 2791.06 2829.83 2914.22 Zero-point correction= 0.043474 (Hartree/Particle) Thermal correction to Energy= 0.066979 Thermal correction to Enthalpy= 0.067923 Thermal correction to Gibbs Free Energy= -0.016336 Sum of electronic and zero-point Energies= -623.650682 Sum of electronic and thermal Energies= -623.627177 Sum of electronic and thermal Enthalpies= -623.626233 Sum of electronic and thermal Free Energies= -623.710492 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 42.030 73.924 177.338 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 44.404 Rotational 0.889 2.981 35.207 Vibrational 40.253 67.963 97.727 Vibration 1 0.593 1.987 9.560 Vibration 2 0.593 1.987 8.707 Vibration 3 0.594 1.981 5.236 Vibration 4 0.595 1.980 5.066 Vibration 5 0.599 1.966 4.036 Vibration 6 0.600 1.963 3.887 Vibration 7 0.600 1.962 3.854 Vibration 8 0.601 1.960 3.790 Vibration 9 0.601 1.960 3.781 Vibration 10 0.601 1.958 3.701 Vibration 11 0.603 1.951 3.503 Vibration 12 0.608 1.935 3.151 Vibration 13 0.608 1.935 3.149 Vibration 14 0.610 1.929 3.039 Vibration 15 0.617 1.906 2.717 Vibration 16 0.617 1.905 2.696 Vibration 17 0.635 1.850 2.203 Vibration 18 0.635 1.849 2.197 Vibration 19 0.636 1.846 2.174 Vibration 20 0.646 1.815 1.981 Vibration 21 0.646 1.814 1.975 Vibration 22 0.676 1.723 1.578 Vibration 23 0.678 1.718 1.559 Vibration 24 0.725 1.581 1.178 Vibration 25 0.764 1.474 0.970 Vibration 26 0.767 1.468 0.959 Vibration 27 0.769 1.462 0.948 Vibration 28 0.769 1.461 0.948 Vibration 29 0.772 1.455 0.938 Vibration 30 0.775 1.446 0.922 Vibration 31 0.795 1.395 0.844 Vibration 32 0.812 1.353 0.785 Vibration 33 0.814 1.349 0.779 Vibration 34 0.819 1.336 0.763 Vibration 35 0.820 1.334 0.760 Vibration 36 0.841 1.284 0.697 Vibration 37 0.845 1.275 0.687 Vibration 38 0.882 1.189 0.593 Vibration 39 0.934 1.079 0.489 Vibration 40 0.935 1.078 0.488 Vibration 41 0.969 1.010 0.432 Q Log10(Q) Ln(Q) Total Bot 0.326550D+08 7.513950 17.301509 Total V=0 0.324125D+28 27.510713 63.345757 Vib (Bot) 0.711915D-08 -8.147572 -18.760478 Vib (Bot) 1 0.451901D+02 1.655043 3.810878 Vib (Bot) 2 0.294078D+02 1.468463 3.381262 Vib (Bot) 3 0.511128D+01 0.708529 1.631449 Vib (Bot) 4 0.468944D+01 0.671121 1.545312 Vib (Bot) 5 0.277356D+01 0.443038 1.020133 Vib (Bot) 6 0.256945D+01 0.409840 0.943691 Vib (Bot) 7 0.252608D+01 0.402447 0.926668 Vib (Bot) 8 0.244312D+01 0.387945 0.893276 Vib (Bot) 9 0.243206D+01 0.385974 0.888738 Vib (Bot) 10 0.233320D+01 0.367953 0.847242 Vib (Bot) 11 0.210568D+01 0.323393 0.744639 Vib (Bot) 12 0.174940D+01 0.242889 0.559272 Vib (Bot) 13 0.174791D+01 0.242520 0.558423 Vib (Bot) 14 0.164794D+01 0.216941 0.499525 Vib (Bot) 15 0.138552D+01 0.141614 0.326078 Vib (Bot) 16 0.136966D+01 0.136613 0.314564 Vib (Bot) 17 0.103820D+01 0.016282 0.037490 Vib (Bot) 18 0.103502D+01 0.014949 0.034422 Vib (Bot) 19 0.102087D+01 0.008968 0.020651 Vib (Bot) 20 0.911001D+00 -0.040481 -0.093212 Vib (Bot) 21 0.907929D+00 -0.041948 -0.096589 Vib (Bot) 22 0.707263D+00 -0.150419 -0.346352 Vib (Bot) 23 0.698339D+00 -0.155934 -0.359051 Vib (Bot) 24 0.531952D+00 -0.274128 -0.631203 Vib (Bot) 25 0.448373D+00 -0.348360 -0.802129 Vib (Bot) 26 0.444298D+00 -0.352326 -0.811261 Vib (Bot) 27 0.440015D+00 -0.356533 -0.820947 Vib (Bot) 28 0.439746D+00 -0.356798 -0.821557 Vib (Bot) 29 0.435909D+00 -0.360604 -0.830321 Vib (Bot) 30 0.429895D+00 -0.366637 -0.844213 Vib (Bot) 31 0.399544D+00 -0.398436 -0.917432 Vib (Bot) 32 0.376788D+00 -0.423903 -0.976073 Vib (Bot) 33 0.374846D+00 -0.426147 -0.981241 Vib (Bot) 34 0.368489D+00 -0.433576 -0.998346 Vib (Bot) 35 0.367532D+00 -0.434704 -1.000944 Vib (Bot) 36 0.343518D+00 -0.464050 -1.068515 Vib (Bot) 37 0.339495D+00 -0.469167 -1.080296 Vib (Bot) 38 0.303881D+00 -0.517296 -1.191119 Vib (Bot) 39 0.264197D+00 -0.578072 -1.331060 Vib (Bot) 40 0.263926D+00 -0.578518 -1.332087 Vib (Bot) 41 0.242157D+00 -0.615903 -1.418170 Vib (V=0) 0.706628D+12 11.849191 27.283770 Vib (V=0) 1 0.456929D+02 1.659848 3.821942 Vib (V=0) 2 0.299121D+02 1.475847 3.398263 Vib (V=0) 3 0.563567D+01 0.750946 1.729117 Vib (V=0) 4 0.521602D+01 0.717339 1.651734 Vib (V=0) 5 0.331827D+01 0.520912 1.199444 Vib (V=0) 6 0.311765D+01 0.493827 1.137078 Vib (V=0) 7 0.307509D+01 0.487857 1.123333 Vib (V=0) 8 0.299376D+01 0.476217 1.096530 Vib (V=0) 9 0.298292D+01 0.474642 1.092904 Vib (V=0) 10 0.288618D+01 0.460323 1.059932 Vib (V=0) 11 0.266423D+01 0.425572 0.979915 Vib (V=0) 12 0.231945D+01 0.365385 0.841330 Vib (V=0) 13 0.231802D+01 0.365118 0.840714 Vib (V=0) 14 0.222212D+01 0.346768 0.798462 Vib (V=0) 15 0.197298D+01 0.295123 0.679546 Vib (V=0) 16 0.195807D+01 0.291829 0.671960 Vib (V=0) 17 0.165233D+01 0.218097 0.502186 Vib (V=0) 18 0.164946D+01 0.217343 0.500451 Vib (V=0) 19 0.163673D+01 0.213978 0.492703 Vib (V=0) 20 0.153919D+01 0.187293 0.431258 Vib (V=0) 21 0.153650D+01 0.186533 0.429508 Vib (V=0) 22 0.136615D+01 0.135499 0.311999 Vib (V=0) 23 0.135888D+01 0.133182 0.306662 Vib (V=0) 24 0.123005D+01 0.089923 0.207054 Vib (V=0) 25 0.117159D+01 0.068777 0.158365 Vib (V=0) 26 0.116888D+01 0.067770 0.156046 Vib (V=0) 27 0.116604D+01 0.066714 0.153616 Vib (V=0) 28 0.116587D+01 0.066648 0.153464 Vib (V=0) 29 0.116334D+01 0.065706 0.151293 Vib (V=0) 30 0.115940D+01 0.064234 0.147904 Vib (V=0) 31 0.114003D+01 0.056915 0.131052 Vib (V=0) 32 0.112607D+01 0.051567 0.118737 Vib (V=0) 33 0.112491D+01 0.051117 0.117701 Vib (V=0) 34 0.112111D+01 0.049650 0.114324 Vib (V=0) 35 0.112055D+01 0.049431 0.113818 Vib (V=0) 36 0.110663D+01 0.044004 0.101323 Vib (V=0) 37 0.110436D+01 0.043113 0.099270 Vib (V=0) 38 0.108510D+01 0.035470 0.081673 Vib (V=0) 39 0.106551D+01 0.027557 0.063452 Vib (V=0) 40 0.106538D+01 0.027505 0.063334 Vib (V=0) 41 0.105555D+01 0.023480 0.054065 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.415477D+09 8.618547 19.844938 Rotational 0.110401D+08 7.042975 16.217049 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 42 -0.000001490 -0.000001745 0.000000675 2 6 -0.000000107 -0.000001178 -0.000000235 3 6 0.000002781 0.000000461 -0.000000149 4 6 0.000000256 0.000000928 0.000000729 5 6 -0.000000283 0.000000036 -0.000000413 6 8 -0.000001127 -0.000000278 -0.000002230 7 8 -0.000001070 -0.000001680 -0.000000071 8 8 0.000000320 -0.000000277 0.000002198 9 8 0.000000796 0.000002434 -0.000000197 10 15 0.000000086 0.000004711 -0.000001560 11 15 -0.000000094 -0.000001573 0.000000029 12 17 -0.000000248 0.000000073 0.000000218 13 17 0.000000952 -0.000002100 0.000000054 14 17 -0.000000897 -0.000000316 0.000000356 15 17 0.000000965 0.000000031 0.000000499 16 17 -0.000000060 0.000000082 -0.000001176 17 17 -0.000000780 0.000000393 0.000001274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004711 RMS 0.000001231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00003 0.00007 0.00162 0.00183 0.00341 Eigenvalues --- 0.00449 0.00467 0.00499 0.00541 0.00545 Eigenvalues --- 0.00723 0.01712 0.01733 0.02007 0.02531 Eigenvalues --- 0.02581 0.04701 0.04802 0.05494 0.05563 Eigenvalues --- 0.05636 0.05893 0.08366 0.08414 0.08661 Eigenvalues --- 0.09087 0.09549 0.09896 0.11035 0.11632 Eigenvalues --- 0.11657 0.13145 0.22957 0.23751 0.23913 Eigenvalues --- 0.24683 0.24900 0.28722 0.41366 0.48361 Eigenvalues --- 0.48515 1.94572 1.94741 1.99192 2.10747 Angle between quadratic step and forces= 85.68 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000000 -0.000029 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.11653 0.00000 0.00000 0.00002 0.00002 0.11655 Z1 0.00142 0.00000 0.00000 -0.00070 -0.00073 0.00068 X2 -0.00011 0.00000 0.00000 0.00010 0.00010 0.00000 Y2 -3.76858 0.00000 0.00000 0.00002 0.00002 -3.76856 Z2 -0.00578 0.00000 0.00000 0.00155 0.00153 -0.00426 X3 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 Y3 4.00453 0.00000 0.00000 0.00002 0.00002 4.00455 Z3 0.00976 0.00000 0.00000 -0.00389 -0.00392 0.00584 X4 0.00038 0.00000 0.00000 -0.00029 -0.00029 0.00009 Y4 0.16266 0.00000 0.00000 0.00275 0.00275 0.16541 Z4 3.88839 0.00000 0.00000 -0.00075 -0.00078 3.88761 X5 -0.00028 0.00000 0.00000 0.00018 0.00018 -0.00010 Y5 0.17820 0.00000 0.00000 -0.00271 -0.00271 0.17549 Z5 -3.88532 0.00000 0.00000 -0.00075 -0.00077 -3.88609 X6 0.00069 0.00000 0.00000 -0.00054 -0.00055 0.00015 Y6 0.22749 0.00000 0.00000 0.00427 0.00427 0.23176 Z6 6.10681 0.00000 0.00000 -0.00079 -0.00082 6.10599 X7 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 Y7 6.22263 0.00000 0.00000 0.00002 0.00002 6.22265 Z7 0.01494 0.00000 0.00000 -0.00605 -0.00608 0.00886 X8 -0.00045 0.00000 0.00000 0.00030 0.00030 -0.00015 Y8 0.25183 0.00000 0.00000 -0.00424 -0.00424 0.24759 Z8 -6.10349 0.00000 0.00000 -0.00078 -0.00081 -6.10430 X9 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 Y9 -5.98953 0.00000 0.00000 0.00002 0.00002 -5.98951 Z9 -0.00953 0.00000 0.00000 0.00254 0.00251 -0.00702 X10 4.57543 0.00000 0.00000 0.00000 0.00000 4.57542 Y10 -0.01400 0.00000 0.00000 0.00005 0.00005 -0.01395 Z10 -0.00029 0.00000 0.00000 0.00047 0.00044 0.00015 X11 -4.57543 0.00000 0.00000 0.00000 0.00000 -4.57543 Y11 -0.01392 0.00000 0.00000 -0.00004 -0.00004 -0.01396 Z11 -0.00006 0.00000 0.00000 0.00045 0.00042 0.00037 X12 6.32591 0.00000 0.00000 0.00172 0.00172 6.32763 Y12 -1.90654 0.00000 0.00000 0.00448 0.00448 -1.90206 Z12 -3.06359 0.00000 0.00000 -0.00127 -0.00129 -3.06488 X13 6.65107 0.00000 0.00000 0.00018 0.00018 6.65124 Y13 3.40712 0.00000 0.00000 -0.00007 -0.00007 3.40705 Z13 -0.00483 0.00000 0.00000 0.00686 0.00683 0.00200 X14 6.33063 0.00000 0.00000 -0.00191 -0.00191 6.32872 Y14 -1.90156 0.00000 0.00000 -0.00455 -0.00455 -1.90611 Z14 3.06333 0.00000 0.00000 -0.00124 -0.00127 3.06206 X15 -6.65131 0.00000 0.00000 0.00005 0.00005 -6.65126 Y15 3.40702 0.00000 0.00000 0.00002 0.00002 3.40704 Z15 -0.00864 0.00000 0.00000 0.01090 0.01087 0.00223 X16 -6.33082 0.00000 0.00000 0.00223 0.00223 -6.32859 Y16 -1.89822 0.00000 0.00000 -0.00783 -0.00783 -1.90606 Z16 3.06546 0.00000 0.00000 -0.00303 -0.00307 3.06239 X17 -6.32545 0.00000 0.00000 -0.00230 -0.00230 -6.32776 Y17 -1.90993 0.00000 0.00000 0.00778 0.00778 -1.90215 Z17 -3.06151 0.00000 0.00000 -0.00302 -0.00306 -3.06456 Item Value Threshold Converged? 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IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 35 minutes 38.7 seconds. File lengths (MBytes): RWF= 84 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 11 19:24:19 2010.