Entering Link 1 = C:\G09W\l1.exe PID= 4020. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 01-Nov-2010 ****************************************** %chk=F:\Computational Lab\Module 2\SI-C-SIINPUT.chk ----------------------------------------------------- # freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity ----------------------------------------------------- 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=3,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=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; --------------- SiCSi Frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si 1.69024 -0.23339 0. C 0. 0.70223 0.00001 Si -1.69024 -0.23339 0. Cl 0. 1.80293 1.53202 Cl 0. 1.80292 -1.53202 Cl -3.27796 1.20396 0. Cl -1.85653 -1.4693 1.74527 Cl -1.85654 -1.46931 -1.74525 Cl 1.8565 -1.46933 -1.74525 Cl 1.85657 -1.46928 1.74527 Cl 3.27796 1.20396 -0.00004 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 14 0 1.690241 -0.233390 -0.000001 2 6 0 0.000000 0.702233 0.000008 3 14 0 -1.690241 -0.233390 0.000004 4 17 0 0.000002 1.802929 1.532016 5 17 0 -0.000002 1.802920 -1.532020 6 17 0 -3.277961 1.203963 0.000004 7 17 0 -1.856529 -1.469301 1.745266 8 17 0 -1.856539 -1.469306 -1.745252 9 17 0 1.856501 -1.469327 -1.745248 10 17 0 1.856567 -1.469280 1.745271 11 17 0 3.277961 1.203963 -0.000041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 C 1.931917 0.000000 3 Si 3.380482 1.931917 0.000000 4 Cl 3.057872 1.886420 3.057871 0.000000 5 Cl 3.057869 1.886431 3.057869 3.064036 0.000000 6 Cl 5.171945 3.316137 2.141691 3.667542 3.667542 7 Cl 4.141619 3.347863 2.145010 3.768245 4.989462 8 Cl 4.141623 3.347873 2.145009 4.989464 3.768244 9 Cl 2.145010 3.347863 4.141597 4.989460 3.768245 10 Cl 2.145009 3.347873 4.141646 3.768244 4.989467 11 Cl 2.141691 3.316137 5.171945 3.667557 3.667526 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.494674 0.000000 8 Cl 3.494671 3.490518 0.000000 9 Cl 6.046080 5.096104 3.713040 0.000000 10 Cl 6.046120 3.713096 5.096166 3.490519 0.000000 11 Cl 6.555922 6.046108 6.046091 3.494678 3.494668 11 11 Cl 0.000000 Stoichiometry CCl8Si2 Framework group C1[X(CCl8Si2)] Deg. of freedom 27 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 14 0 1.690241 -0.233390 -0.000001 2 6 0 0.000000 0.702233 0.000008 3 14 0 -1.690241 -0.233390 0.000004 4 17 0 0.000002 1.802929 1.532016 5 17 0 -0.000002 1.802920 -1.532020 6 17 0 -3.277961 1.203963 0.000004 7 17 0 -1.856529 -1.469301 1.745266 8 17 0 -1.856539 -1.469306 -1.745252 9 17 0 1.856501 -1.469327 -1.745248 10 17 0 1.856567 -1.469280 1.745271 11 17 0 3.277961 1.203963 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4109282 0.2547724 0.2485760 Standard basis: LANL2DZ (5D, 7F) There are 89 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 89 basis functions, 145 primitive gaussians, 89 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 334.9083323558 Hartrees. NAtoms= 11 NActive= 11 NUniq= 11 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2615. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 89 RedAO= T NBF= 89 NBsUse= 89 1.00D-06 NBFU= 89 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 4.23D+03 ExpMxC= 1.46D+02 IAcc=2 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=9058803. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -165.594126891 A.U. after 14 cycles Convg = 0.3560D-08 -V/T = 2.9222 Range of M.O.s used for correlation: 1 89 NBasis= 89 NAE= 35 NBE= 35 NFC= 0 NFV= 0 NROrb= 89 NOA= 35 NOB= 35 NVA= 54 NVB= 54 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2615. LDataN: DoStor=T MaxTD1= 4 Len= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 12 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=8824098. There are 36 degrees of freedom in the 1st order CPHF. IDoFFX=5. 33 vectors produced by pass 0 Test12= 5.25D-15 2.78D-09 XBig12= 1.72D+02 4.67D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 5.25D-15 2.78D-09 XBig12= 1.78D+01 6.77D-01. 33 vectors produced by pass 2 Test12= 5.25D-15 2.78D-09 XBig12= 2.16D-01 1.10D-01. 33 vectors produced by pass 3 Test12= 5.25D-15 2.78D-09 XBig12= 1.83D-03 1.11D-02. 33 vectors produced by pass 4 Test12= 5.25D-15 2.78D-09 XBig12= 3.78D-06 3.50D-04. 29 vectors produced by pass 5 Test12= 5.25D-15 2.78D-09 XBig12= 4.48D-09 1.81D-05. 8 vectors produced by pass 6 Test12= 5.25D-15 2.78D-09 XBig12= 4.63D-12 5.71D-07. 3 vectors produced by pass 7 Test12= 5.25D-15 2.78D-09 XBig12= 3.66D-15 1.51D-08. Inverted reduced A of dimension 205 with in-core refinement. Isotropic polarizability for W= 0.000000 117.92 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.37214 -0.94870 -0.89966 -0.89675 -0.87421 Alpha occ. eigenvalues -- -0.86429 -0.86372 -0.86328 -0.86322 -0.72000 Alpha occ. eigenvalues -- -0.60854 -0.55819 -0.50408 -0.49803 -0.49600 Alpha occ. eigenvalues -- -0.46213 -0.45567 -0.45332 -0.45073 -0.39972 Alpha occ. eigenvalues -- -0.39022 -0.38928 -0.38479 -0.38401 -0.37715 Alpha occ. eigenvalues -- -0.37602 -0.37501 -0.37129 -0.36907 -0.36507 Alpha occ. eigenvalues -- -0.36342 -0.36092 -0.35446 -0.35411 -0.34584 Alpha virt. eigenvalues -- -0.12250 -0.11172 -0.10366 -0.10122 -0.03962 Alpha virt. eigenvalues -- -0.03337 -0.01985 0.01133 0.01334 0.03698 Alpha virt. eigenvalues -- 0.24638 0.25756 0.28267 0.30605 0.31800 Alpha virt. eigenvalues -- 0.31802 0.31915 0.33175 0.39695 0.61490 Alpha virt. eigenvalues -- 0.61876 0.63590 0.64347 0.65366 0.66917 Alpha virt. eigenvalues -- 0.67519 0.67973 0.68543 0.68944 0.69283 Alpha virt. eigenvalues -- 0.69397 0.70655 0.71483 0.72267 0.74455 Alpha virt. eigenvalues -- 0.74894 0.77360 0.77487 0.77808 0.78527 Alpha virt. eigenvalues -- 0.80117 0.81204 0.84842 1.01780 4.23085 Alpha virt. eigenvalues -- 6.22147 6.44075 6.52067 7.19400 8.13564 Alpha virt. eigenvalues -- 8.28064 9.16083 13.73233 14.21229 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -10.37214 -0.94870 -0.89966 -0.89675 -0.87421 1 1 Si 1S 0.00000 0.07717 -0.12913 0.10981 0.00000 2 2S 0.00307 0.00443 -0.09718 0.07183 0.00000 3 3PX -0.00055 -0.01455 -0.03681 0.03147 0.00000 4 3PY 0.00032 0.01318 0.01563 -0.03128 0.00000 5 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05564 6 4PX -0.00128 0.02077 0.03733 -0.01709 0.00000 7 4PY 0.00103 -0.00920 -0.01343 0.01526 0.00000 8 4PZ 0.00000 0.00000 0.00000 0.00000 0.00928 9 2 C 1S 0.99780 -0.12518 0.00000 0.02763 0.00000 10 2S 0.01600 0.22516 0.00000 -0.03877 0.00000 11 3S -0.01472 0.28571 0.00000 -0.11166 0.00001 12 4PX 0.00000 0.00000 -0.03516 0.00000 0.00000 13 4PY 0.00068 0.06758 0.00000 -0.05149 0.00000 14 4PZ 0.00000 0.00000 0.00000 0.00000 -0.13656 15 5PX 0.00000 0.00000 0.03855 0.00000 0.00000 16 5PY -0.00076 -0.00762 0.00000 0.00618 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00712 18 3 Si 1S 0.00000 0.07717 0.12913 0.10981 0.00000 19 2S 0.00307 0.00443 0.09718 0.07183 0.00000 20 3PX 0.00055 0.01455 -0.03681 -0.03147 0.00000 21 3PY 0.00032 0.01318 -0.01563 -0.03128 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 -0.05564 23 4PX 0.00128 -0.02077 0.03733 0.01709 0.00000 24 4PY 0.00103 -0.00920 0.01343 0.01526 0.00000 25 4PZ 0.00000 0.00000 0.00000 0.00000 0.00928 26 4 Cl 1S -0.00006 0.29355 0.00000 -0.13310 -0.33768 27 2S 0.00193 0.16676 0.00000 -0.08884 -0.23482 28 3PX 0.00000 0.00000 -0.00614 0.00000 0.00000 29 3PY -0.00014 -0.04405 0.00000 0.01149 0.03457 30 3PZ -0.00007 -0.06257 0.00000 0.02220 0.03177 31 4PX 0.00000 0.00000 -0.00078 0.00000 0.00000 32 4PY -0.00052 -0.01650 0.00000 0.00891 0.02742 33 4PZ -0.00127 -0.01778 0.00000 0.00977 0.02329 34 5 Cl 1S -0.00006 0.29353 0.00000 -0.13308 0.33769 35 2S 0.00193 0.16675 0.00000 -0.08883 0.23482 36 3PX 0.00000 0.00000 -0.00614 0.00000 0.00000 37 3PY -0.00014 -0.04405 0.00000 0.01149 -0.03457 38 3PZ 0.00007 0.06257 0.00000 -0.02220 0.03178 39 4PX 0.00000 0.00000 -0.00078 0.00000 0.00000 40 4PY -0.00052 -0.01649 0.00000 0.00891 -0.02742 41 4PZ 0.00127 0.01778 0.00000 -0.00977 0.02329 42 6 Cl 1S 0.00006 0.06499 0.21451 0.17132 0.00000 43 2S -0.00047 0.03871 0.14188 0.10733 0.00000 44 3PX 0.00000 0.01448 0.03355 0.02600 0.00000 45 3PY 0.00002 -0.01063 -0.03114 -0.02577 0.00000 46 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00334 47 4PX -0.00032 0.01095 0.01911 0.01113 0.00000 48 4PY 0.00003 -0.00261 -0.02212 -0.01735 0.00000 49 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00389 50 7 Cl 1S 0.00006 0.05690 0.21426 0.21933 -0.15947 51 2S -0.00035 0.03452 0.13828 0.14422 -0.11534 52 3PX 0.00005 0.00217 0.00291 0.00391 -0.00359 53 3PY 0.00003 0.00963 0.02609 0.02497 -0.01628 54 3PZ 0.00001 -0.01210 -0.03738 -0.03687 0.01944 55 4PX -0.00027 0.00508 -0.00217 0.00031 -0.00480 56 4PY -0.00026 0.00634 0.01442 0.01398 -0.01552 57 4PZ 0.00010 -0.00637 -0.02325 -0.02482 0.01698 58 8 Cl 1S 0.00006 0.05690 0.21426 0.21934 0.15946 59 2S -0.00035 0.03452 0.13828 0.14422 0.11533 60 3PX 0.00005 0.00217 0.00291 0.00391 0.00359 61 3PY 0.00003 0.00963 0.02609 0.02497 0.01628 62 3PZ -0.00001 0.01210 0.03738 0.03688 0.01944 63 4PX -0.00027 0.00508 -0.00217 0.00031 0.00480 64 4PY -0.00026 0.00634 0.01442 0.01398 0.01552 65 4PZ -0.00010 0.00637 0.02325 0.02482 0.01698 66 9 Cl 1S 0.00006 0.05690 -0.21426 0.21934 0.15946 67 2S -0.00035 0.03452 -0.13827 0.14422 0.11533 68 3PX -0.00005 -0.00217 0.00291 -0.00391 -0.00359 69 3PY 0.00003 0.00963 -0.02609 0.02497 0.01628 70 3PZ -0.00001 0.01210 -0.03738 0.03688 0.01944 71 4PX 0.00027 -0.00508 -0.00217 -0.00031 -0.00480 72 4PY -0.00026 0.00634 -0.01442 0.01398 0.01552 73 4PZ -0.00010 0.00637 -0.02325 0.02482 0.01698 74 10 Cl 1S 0.00006 0.05690 -0.21426 0.21934 -0.15947 75 2S -0.00035 0.03452 -0.13828 0.14422 -0.11534 76 3PX -0.00005 -0.00217 0.00291 -0.00391 0.00359 77 3PY 0.00003 0.00963 -0.02609 0.02497 -0.01628 78 3PZ 0.00001 -0.01210 0.03738 -0.03688 0.01944 79 4PX 0.00027 -0.00508 -0.00217 -0.00031 0.00480 80 4PY -0.00026 0.00634 -0.01442 0.01398 -0.01552 81 4PZ 0.00010 -0.00637 0.02325 -0.02482 0.01698 82 11 Cl 1S 0.00006 0.06499 -0.21451 0.17133 0.00000 83 2S -0.00047 0.03871 -0.14188 0.10733 0.00000 84 3PX 0.00000 -0.01448 0.03355 -0.02600 0.00000 85 3PY 0.00002 -0.01063 0.03114 -0.02577 0.00000 86 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00334 87 4PX 0.00032 -0.01095 0.01911 -0.01113 0.00000 88 4PY 0.00003 -0.00261 0.02212 -0.01735 0.00000 89 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00389 6 7 8 9 10 O O O O O Eigenvalues -- -0.86429 -0.86372 -0.86328 -0.86322 -0.72000 1 1 Si 1S 0.00778 0.00000 0.00000 0.00175 0.11513 2 2S 0.00381 0.00000 0.00000 0.00610 0.04907 3 3PX 0.04556 0.00000 0.00001 0.03687 -0.08417 4 3PY 0.06848 0.00000 0.00001 0.07451 0.03413 5 3PZ 0.00001 -0.08220 0.06015 -0.00002 0.00000 6 4PX -0.00509 0.00000 0.00000 -0.01296 0.01418 7 4PY -0.00720 0.00000 -0.00001 -0.01948 -0.00961 8 4PZ 0.00000 0.02076 -0.00795 0.00000 0.00000 9 2 C 1S 0.00807 0.00000 0.00000 0.00000 -0.15468 10 2S -0.01284 0.00000 0.00000 0.00000 0.30059 11 3S -0.02577 0.00000 0.00001 0.00000 0.43020 12 4PX 0.00000 0.00000 0.00000 0.00855 0.00000 13 4PY 0.00472 0.00000 0.00000 0.00000 -0.11877 14 4PZ -0.00001 0.00000 -0.08162 0.00003 0.00000 15 5PX 0.00000 0.00000 0.00000 -0.00413 0.00000 16 5PY -0.00471 0.00000 0.00000 0.00000 -0.03040 17 5PZ 0.00000 0.00000 -0.01157 0.00000 0.00000 18 3 Si 1S 0.00778 0.00000 0.00000 -0.00175 0.11513 19 2S 0.00381 0.00000 0.00000 -0.00610 0.04907 20 3PX -0.04556 0.00000 0.00002 0.03687 0.08417 21 3PY 0.06848 0.00000 -0.00003 -0.07451 0.03413 22 3PZ 0.00001 0.08220 0.06014 -0.00002 0.00000 23 4PX 0.00509 0.00000 0.00000 -0.01296 -0.01418 24 4PY -0.00720 0.00000 0.00001 0.01948 -0.00961 25 4PZ 0.00000 -0.02076 -0.00794 0.00000 0.00000 26 4 Cl 1S -0.01851 -0.00002 -0.23469 0.00008 -0.25858 27 2S -0.00732 -0.00001 -0.15797 0.00005 -0.23478 28 3PX 0.00000 -0.00108 0.00000 0.00206 0.00000 29 3PY 0.00251 0.00000 0.02095 -0.00001 -0.04767 30 3PZ 0.00257 0.00000 0.02053 -0.00001 -0.04788 31 4PX 0.00000 -0.00544 0.00000 0.00718 0.00000 32 4PY 0.00196 0.00000 0.01131 0.00000 -0.01113 33 4PZ -0.00282 0.00000 0.01605 -0.00001 -0.00752 34 5 Cl 1S -0.01844 0.00001 0.23470 -0.00008 -0.25858 35 2S -0.00728 0.00001 0.15798 -0.00005 -0.23478 36 3PX 0.00000 0.00108 0.00000 0.00206 0.00000 37 3PY 0.00250 0.00000 -0.02095 0.00001 -0.04767 38 3PZ -0.00256 0.00000 0.02053 -0.00001 0.04788 39 4PX 0.00000 0.00544 0.00000 0.00718 0.00000 40 4PY 0.00196 0.00000 -0.01131 0.00000 -0.01112 41 4PZ 0.00283 0.00000 0.01605 -0.00001 0.00752 42 6 Cl 1S 0.35546 -0.00001 -0.00016 -0.33547 -0.05291 43 2S 0.25321 -0.00001 -0.00011 -0.24533 -0.04925 44 3PX 0.04139 0.00000 -0.00002 -0.03874 0.01130 45 3PY -0.03552 0.00000 0.00002 0.03242 -0.00368 46 3PZ 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0.07328 -0.01378 -0.01113 51 2S 0.17194 -0.10256 0.16751 -0.01177 -0.06960 52 3PX 0.46094 0.00164 0.20578 -0.04779 0.10280 53 3PY -0.23767 0.22420 -0.06894 0.13466 -0.28837 54 3PZ 0.13615 0.13815 0.38748 -0.27148 -0.21760 55 4PX -0.47102 0.01466 -0.23909 0.05610 -0.15799 56 4PY 0.32714 -0.25361 0.13685 -0.18159 0.34167 57 4PZ -0.21581 -0.08840 -0.54295 0.30059 0.27090 58 8 Cl 1S -0.05700 -0.02249 0.07327 -0.01377 -0.01112 59 2S -0.17193 -0.10252 0.16749 -0.01177 -0.06957 60 3PX -0.46092 0.00169 0.20575 -0.04777 0.10280 61 3PY 0.23771 0.22416 -0.06891 0.13466 -0.28844 62 3PZ 0.13611 -0.13817 -0.38747 0.27148 0.21762 63 4PX 0.47100 0.01460 -0.23905 0.05608 -0.15798 64 4PY -0.32719 -0.25355 0.13682 -0.18159 0.34175 65 4PZ -0.21576 0.08844 0.54293 -0.30059 -0.27092 66 9 Cl 1S -0.05699 0.02250 0.07327 -0.01377 -0.01113 67 2S -0.17192 0.10254 0.16748 -0.01177 -0.06959 68 3PX 0.46093 0.00164 -0.20574 0.04778 -0.10280 69 3PY 0.23770 -0.22419 -0.06891 0.13466 -0.28843 70 3PZ 0.13612 0.13815 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Eigenvalues -- 0.67519 0.67973 0.68543 0.68944 0.69283 1 1 Si 1S 0.00000 -0.09615 -0.00001 -0.00400 0.00000 2 2S -0.00002 -0.41086 -0.00003 -0.17900 0.00001 3 3PX 0.00000 -0.11730 -0.00001 0.05497 0.00001 4 3PY -0.00001 0.12139 0.00001 0.02425 0.00000 5 3PZ 0.03060 0.00000 -0.04253 0.00000 -0.11684 6 4PX -0.00003 -0.19960 -0.00003 0.28038 -0.00001 7 4PY -0.00005 0.01805 -0.00008 0.71864 0.00003 8 4PZ -0.17100 -0.00003 0.40454 -0.00002 -0.26158 9 2 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 2S -0.00001 0.00000 0.00000 0.00000 0.00000 11 3S 0.00003 0.00000 0.00001 0.00000 -0.00002 12 4PX -0.00001 0.17099 0.00002 -0.05407 0.00000 13 4PY -0.00001 0.00000 0.00000 0.00000 0.00001 14 4PZ -0.01050 0.00000 0.00000 -0.00001 0.04758 15 5PX 0.00003 -0.51430 -0.00004 0.14114 0.00000 16 5PY 0.00007 0.00000 -0.00002 0.00000 -0.00001 17 5PZ -0.54887 -0.00001 0.00000 0.00003 -0.34424 18 3 Si 1S -0.00001 0.09615 0.00001 0.00400 0.00000 19 2S -0.00001 0.41086 0.00000 0.17900 0.00001 20 3PX 0.00001 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-0.01792 0.29116 81 4PZ 0.09579 -0.49865 0.28793 -0.57884 -0.44571 82 11 Cl 1S 0.00001 0.07142 0.00002 -0.08797 0.00000 83 2S 0.00002 0.14616 0.00004 -0.24923 -0.00001 84 3PX 0.00002 0.34371 0.00007 -0.50089 -0.00002 85 3PY 0.00005 0.43170 0.00007 -0.25516 -0.00003 86 3PZ 0.28534 -0.00004 0.58189 0.00006 -0.42693 87 4PX -0.00003 -0.47836 -0.00011 0.69138 0.00003 88 4PY -0.00006 -0.55603 -0.00009 0.34311 0.00004 89 4PZ -0.26364 0.00005 -0.65457 -0.00007 0.48556 66 67 68 69 70 V V V V V Eigenvalues -- 0.69397 0.70655 0.71483 0.72267 0.74455 1 1 Si 1S 0.00000 -0.03342 0.00000 0.00000 0.01562 2 2S -0.00003 -0.18213 -0.00002 -0.00001 0.54282 3 3PX 0.00001 -0.11625 0.00000 -0.00001 0.16897 4 3PY -0.00001 0.04388 0.00000 0.00000 0.20332 5 3PZ -0.00740 0.00000 -0.19697 0.06580 0.00003 6 4PX 0.00003 0.27038 0.00002 0.00002 -0.74248 7 4PY 0.00004 0.15644 0.00000 0.00000 -0.31552 8 4PZ 0.72140 0.00003 0.09786 0.01047 -0.00010 9 2 C 1S 0.00000 -0.00290 0.00000 0.00000 0.00748 10 2S 0.00000 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0.28594 0.29548 -0.28643 82 11 Cl 1S 0.31520 -0.00003 -1.17837 0.00000 1.51902 83 2S -0.38282 0.00005 1.69546 -0.00001 -2.62595 84 3PX -0.00715 0.00000 0.11729 0.00000 -0.16423 85 3PY -0.07533 0.00000 0.10375 0.00000 -0.15798 86 3PZ 0.00000 -0.09785 0.00000 0.07773 0.00000 87 4PX -0.02921 0.00000 -0.35708 0.00000 0.63281 88 4PY 0.24088 -0.00001 -0.30973 0.00000 0.55310 89 4PZ 0.00000 0.27624 0.00000 -0.28218 -0.00001 86 87 88 89 V V V V Eigenvalues -- 8.28064 9.16083 13.73233 14.21229 1 1 Si 1S 0.05366 0.00000 -1.39482 1.67213 2 2S 0.83777 0.00002 3.43823 -4.27199 3 3PX -0.16245 0.00000 0.12641 -0.17215 4 3PY 0.19431 0.00000 -0.17407 0.01993 5 3PZ 0.00000 -0.13777 0.00000 0.00000 6 4PX 0.60616 0.00005 -0.13969 0.80261 7 4PY -0.72511 0.00003 0.48155 0.12185 8 4PZ 0.00002 1.43827 -0.00002 -0.00001 9 2 C 1S 0.03997 0.00000 -0.00928 0.00000 10 2S 0.52054 0.00001 0.06746 0.00000 11 3S -1.71045 -0.00002 -0.56418 0.00000 12 4PX 0.00000 0.00000 0.00000 0.00161 13 4PY 0.03610 0.00000 0.02890 0.00000 14 4PZ 0.00000 0.12306 0.00000 0.00000 15 5PX 0.00000 -0.00001 0.00000 1.09994 16 5PY -1.02609 -0.00001 1.21666 0.00000 17 5PZ -0.00004 0.28522 0.00001 0.00002 18 3 Si 1S 0.05366 0.00000 -1.39482 -1.67213 19 2S 0.83776 0.00000 3.43822 4.27200 20 3PX 0.16245 0.00000 -0.12641 -0.17215 21 3PY 0.19431 0.00000 -0.17407 -0.01993 22 3PZ 0.00000 -0.13777 0.00000 0.00000 23 4PX -0.60615 0.00001 0.13969 0.80261 24 4PY -0.72512 -0.00002 0.48155 -0.12185 25 4PZ 0.00000 1.43827 -0.00001 0.00000 26 4 Cl 1S -1.11111 1.21680 0.85789 0.00001 27 2S 2.04371 -1.80075 -1.69488 -0.00002 28 3PX 0.00000 0.00000 0.00000 -0.07051 29 3PY 0.10379 -0.17646 -0.12128 0.00000 30 3PZ 0.10782 -0.16335 -0.11139 0.00000 31 4PX 0.00000 0.00000 0.00000 0.18337 32 4PY -0.44288 0.54930 0.41114 0.00001 33 4PZ -0.71710 0.42198 0.55626 0.00000 34 5 Cl 1S -1.11106 -1.21682 0.85788 0.00000 35 2S 2.04361 1.80079 -1.69487 0.00001 36 3PX 0.00000 0.00000 0.00000 -0.07051 37 3PY 0.10378 0.17646 -0.12128 0.00000 38 3PZ -0.10782 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0.00000 0.47083 89 4PZ 0.35841 0.00000 0.00000 0.55915 Gross orbital populations: 1 1 1 Si 1S 0.70957 2 2S 0.51276 3 3PX 0.49171 4 3PY 0.47958 5 3PZ 0.47440 6 4PX 0.14844 7 4PY 0.12985 8 4PZ 0.13434 9 2 C 1S 1.99837 10 2S 0.69224 11 3S 0.97695 12 4PX 0.98189 13 4PY 0.79548 14 4PZ 0.69262 15 5PX 0.27942 16 5PY 0.23845 17 5PZ 0.20644 18 3 Si 1S 0.70957 19 2S 0.51276 20 3PX 0.49171 21 3PY 0.47958 22 3PZ 0.47440 23 4PX 0.14844 24 4PY 0.12985 25 4PZ 0.13434 26 4 Cl 1S 1.18297 27 2S 0.80061 28 3PX 0.97479 29 3PY 0.84604 30 3PZ 0.74304 31 4PX 0.95332 32 4PY 0.79437 33 4PZ 0.61921 34 5 Cl 1S 1.18297 35 2S 0.80061 36 3PX 0.97479 37 3PY 0.84604 38 3PZ 0.74303 39 4PX 0.95332 40 4PY 0.79438 41 4PZ 0.61921 42 6 Cl 1S 1.18169 43 2S 0.81644 44 3PX 0.80914 45 3PY 0.83267 46 3PZ 0.94070 47 4PX 0.81511 48 4PY 0.83861 49 4PZ 0.95584 50 7 Cl 1S 1.18189 51 2S 0.81533 52 3PX 0.93600 53 3PY 0.86176 54 3PZ 0.78448 55 4PX 0.95913 56 4PY 0.86873 57 4PZ 0.78463 58 8 Cl 1S 1.18189 59 2S 0.81533 60 3PX 0.93600 61 3PY 0.86176 62 3PZ 0.78448 63 4PX 0.95913 64 4PY 0.86873 65 4PZ 0.78463 66 9 Cl 1S 1.18189 67 2S 0.81533 68 3PX 0.93600 69 3PY 0.86175 70 3PZ 0.78448 71 4PX 0.95913 72 4PY 0.86873 73 4PZ 0.78463 74 10 Cl 1S 1.18189 75 2S 0.81533 76 3PX 0.93600 77 3PY 0.86176 78 3PZ 0.78448 79 4PX 0.95913 80 4PY 0.86873 81 4PZ 0.78462 82 11 Cl 1S 1.18169 83 2S 0.81644 84 3PX 0.80914 85 3PY 0.83267 86 3PZ 0.94070 87 4PX 0.81511 88 4PY 0.83861 89 4PZ 0.95584 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.673613 -0.154100 -0.105718 -0.043839 -0.043839 0.000137 2 C -0.154100 7.165598 -0.154100 0.128227 0.128229 -0.045280 3 Si -0.105718 -0.154100 2.673613 -0.043839 -0.043838 0.262314 4 Cl -0.043839 0.128227 -0.043839 6.944897 -0.064463 -0.002584 5 Cl -0.043839 0.128229 -0.043838 -0.064463 6.944900 -0.002584 6 Cl 0.000137 -0.045280 0.262314 -0.002584 -0.002584 7.045704 7 Cl -0.003549 -0.040361 0.249592 -0.001196 0.000462 -0.033756 8 Cl -0.003549 -0.040360 0.249593 0.000462 -0.001196 -0.033756 9 Cl 0.249591 -0.040360 -0.003549 0.000462 -0.001196 -0.000002 10 Cl 0.249593 -0.040360 -0.003549 -0.001196 0.000462 -0.000002 11 Cl 0.262314 -0.045280 0.000137 -0.002583 -0.002584 -0.000001 7 8 9 10 11 1 Si -0.003549 -0.003549 0.249591 0.249593 0.262314 2 C -0.040361 -0.040360 -0.040360 -0.040360 -0.045280 3 Si 0.249592 0.249593 -0.003549 -0.003549 0.000137 4 Cl -0.001196 0.000462 0.000462 -0.001196 -0.002583 5 Cl 0.000462 -0.001196 -0.001196 0.000462 -0.002584 6 Cl -0.033756 -0.033756 -0.000002 -0.000002 -0.000001 7 Cl 7.057011 -0.033415 -0.000051 -0.002796 -0.000002 8 Cl -0.033415 7.057009 -0.002797 -0.000051 -0.000002 9 Cl -0.000051 -0.002797 7.057010 -0.033415 -0.033756 10 Cl -0.002796 -0.000051 -0.033415 7.057009 -0.033757 11 Cl -0.000002 -0.000002 -0.033756 -0.033757 7.045704 Mulliken atomic charges: 1 1 Si 0.919345 2 C -0.861854 3 Si 0.919345 4 Cl 0.085651 5 Cl 0.085646 6 Cl -0.190190 7 Cl -0.191939 8 Cl -0.191937 9 Cl -0.191938 10 Cl -0.191938 11 Cl -0.190190 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 0.919345 2 C -0.861854 3 Si 0.919345 4 Cl 0.085651 5 Cl 0.085646 6 Cl -0.190190 7 Cl -0.191939 8 Cl -0.191937 9 Cl -0.191938 10 Cl -0.191938 11 Cl -0.190190 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Si 1.670622 2 C -0.063930 3 Si 1.670622 4 Cl -0.278567 5 Cl -0.278572 6 Cl -0.453642 7 Cl -0.453224 8 Cl -0.453222 9 Cl -0.453223 10 Cl -0.453223 11 Cl -0.453642 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 1.670622 2 C -0.063930 3 Si 1.670622 4 Cl -0.278567 5 Cl -0.278572 6 Cl -0.453642 7 Cl -0.453224 8 Cl -0.453222 9 Cl -0.453223 10 Cl -0.453223 11 Cl -0.453642 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 2143.9845 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.4318 Z= 0.0000 Tot= 0.4318 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.5117 YY= -131.9023 ZZ= -131.2649 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9521 YY= 0.6573 ZZ= 1.2948 XY= 0.0000 XZ= 0.0000 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 6.3310 ZZZ= -0.0002 XYY= 0.0000 XXY= -3.4852 XXZ= -0.0001 XZZ= 0.0000 YZZ= 11.0739 YYZ= 0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3200.7464 YYYY= -1463.7061 ZZZZ= -1333.6866 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0005 ZZZX= 0.0004 ZZZY= 0.0002 XXYY= -782.4269 XXZZ= -767.5540 YYZZ= -455.8970 XXYZ= 0.0003 YYXZ= 0.0003 ZZXY= 0.0000 N-N= 3.349083323558D+02 E-N=-1.011960822146D+03 KE= 8.614950007940D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -10.372141 15.968940 2 O -0.948697 0.686981 3 O -0.899662 0.455428 4 O -0.896749 0.489075 5 O -0.874210 0.560621 6 O -0.864290 0.553260 7 O -0.863715 0.561541 8 O -0.863282 0.574301 9 O -0.863223 0.558212 10 O -0.719997 1.031393 11 O -0.608537 0.638241 12 O -0.558190 0.766899 13 O -0.504082 0.884641 14 O -0.498033 0.770082 15 O -0.495995 0.798683 16 O -0.462135 0.757010 17 O -0.455667 0.798882 18 O -0.453323 0.801033 19 O -0.450728 0.857899 20 O -0.399723 0.816482 21 O -0.390217 0.825350 22 O -0.389278 0.858300 23 O -0.384789 0.888173 24 O -0.384015 0.856018 25 O -0.377155 0.898169 26 O -0.376015 0.884860 27 O -0.375011 0.917418 28 O -0.371290 0.914056 29 O -0.369070 0.925425 30 O -0.365073 0.938743 31 O -0.363416 0.924673 32 O -0.360917 0.940911 33 O -0.354456 0.966023 34 O -0.354113 0.981140 35 O -0.345838 1.025886 36 V -0.122501 1.461086 37 V -0.111721 1.141653 38 V -0.103662 1.274387 39 V -0.101222 1.156418 40 V -0.039616 1.144974 41 V -0.033368 0.977168 42 V -0.019853 0.996370 43 V 0.011332 1.281359 44 V 0.013343 1.232353 45 V 0.036977 1.075128 46 V 0.246376 0.932746 47 V 0.257556 0.909385 48 V 0.282670 1.166356 49 V 0.306047 0.989358 50 V 0.317995 1.089379 51 V 0.318019 1.134167 52 V 0.319153 1.555415 53 V 0.331747 1.527127 54 V 0.396949 1.463369 55 V 0.614901 1.586294 56 V 0.618762 1.589682 57 V 0.635904 1.586525 58 V 0.643467 1.574017 59 V 0.653660 1.634868 60 V 0.669168 1.627423 61 V 0.675192 1.632380 62 V 0.679726 1.620000 63 V 0.685432 1.679695 64 V 0.689436 1.638646 65 V 0.692830 1.652163 66 V 0.693973 1.640776 67 V 0.706549 1.674510 68 V 0.714833 1.676276 69 V 0.722672 1.730335 70 V 0.744547 1.675136 71 V 0.748943 1.700744 72 V 0.773595 1.682586 73 V 0.774871 1.716722 74 V 0.778081 1.709654 75 V 0.785271 1.712475 76 V 0.801166 1.732631 77 V 0.812040 1.750588 78 V 0.848425 1.782011 79 V 1.017801 2.500056 80 V 4.230852 1.794229 81 V 6.221466 2.456172 82 V 6.440748 2.567412 83 V 6.520674 2.615011 84 V 7.194001 2.844056 85 V 8.135641 3.012956 86 V 8.280640 2.985486 87 V 9.160832 3.316371 88 V 13.732329 3.426690 89 V 14.212286 3.201000 Total kinetic energy from orbitals= 8.614950007940D+01 Exact polarizability: 104.130 0.000 118.116 0.000 0.000 131.504 Approx polarizability: 127.858 0.000 187.708 0.001 0.000 233.306 ******************************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: SiCSi Frequency Storage needed: 24226 in NPA, 32081 in NBO ( 33554017 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Val( 3S) 0.90669 -0.24129 2 Si 1 S Ryd( 4S) 0.00238 7.32067 3 Si 1 px Val( 3p) 0.55846 -0.11491 4 Si 1 px Ryd( 4p) 0.01263 0.43983 5 Si 1 py Val( 3p) 0.54407 -0.12887 6 Si 1 py Ryd( 4p) 0.01946 0.48641 7 Si 1 pz Val( 3p) 0.55561 -0.13406 8 Si 1 pz Ryd( 4p) 0.01788 0.50039 9 C 2 S Cor( 1S) 1.99900 -10.27330 10 C 2 S Val( 2S) 1.39618 -0.61578 11 C 2 S Ryd( 3S) 0.00111 0.97064 12 C 2 px Val( 2p) 1.57127 -0.33414 13 C 2 px Ryd( 3p) 0.00543 0.60731 14 C 2 py Val( 2p) 1.14506 -0.28798 15 C 2 py Ryd( 3p) 0.00895 0.60477 16 C 2 pz Val( 2p) 0.92908 -0.26769 17 C 2 pz Ryd( 3p) 0.00836 0.77823 18 Si 3 S Val( 3S) 0.90669 -0.24129 19 Si 3 S Ryd( 4S) 0.00238 7.32067 20 Si 3 px Val( 3p) 0.55846 -0.11491 21 Si 3 px Ryd( 4p) 0.01263 0.43983 22 Si 3 py Val( 3p) 0.54407 -0.12887 23 Si 3 py Ryd( 4p) 0.01946 0.48641 24 Si 3 pz Val( 3p) 0.55561 -0.13406 25 Si 3 pz Ryd( 4p) 0.01788 0.50039 26 Cl 4 S Val( 3S) 1.86523 -0.76616 27 Cl 4 S Ryd( 4S) 0.00112 7.56080 28 Cl 4 px Val( 3p) 1.96061 -0.37200 29 Cl 4 px Ryd( 4p) 0.00234 0.86994 30 Cl 4 py Val( 3p) 1.68899 -0.35844 31 Cl 4 py Ryd( 4p) 0.00143 0.80474 32 Cl 4 pz Val( 3p) 1.44242 -0.34333 33 Cl 4 pz Ryd( 4p) 0.00158 0.77784 34 Cl 5 S Val( 3S) 1.86524 -0.76616 35 Cl 5 S Ryd( 4S) 0.00112 7.56078 36 Cl 5 px Val( 3p) 1.96061 -0.37200 37 Cl 5 px Ryd( 4p) 0.00234 0.86995 38 Cl 5 py Val( 3p) 1.68900 -0.35844 39 Cl 5 py Ryd( 4p) 0.00143 0.80474 40 Cl 5 pz Val( 3p) 1.44242 -0.34333 41 Cl 5 pz Ryd( 4p) 0.00158 0.77784 42 Cl 6 S Val( 3S) 1.88978 -0.77768 43 Cl 6 S Ryd( 4S) 0.00025 7.96343 44 Cl 6 px Val( 3p) 1.72214 -0.36272 45 Cl 6 px Ryd( 4p) 0.00054 1.10922 46 Cl 6 py Val( 3p) 1.75153 -0.36531 47 Cl 6 py Ryd( 4p) 0.00019 0.86272 48 Cl 6 pz Val( 3p) 1.92823 -0.36207 49 Cl 6 pz Ryd( 4p) 0.00005 0.74525 50 Cl 7 S Val( 3S) 1.89109 -0.78064 51 Cl 7 S Ryd( 4S) 0.00035 7.85655 52 Cl 7 px Val( 3p) 1.92716 -0.36545 53 Cl 7 px Ryd( 4p) 0.00021 0.80858 54 Cl 7 py Val( 3p) 1.80288 -0.36511 55 Cl 7 py Ryd( 4p) 0.00028 0.91024 56 Cl 7 pz Val( 3p) 1.67479 -0.36771 57 Cl 7 pz Ryd( 4p) 0.00031 0.95180 58 Cl 8 S Val( 3S) 1.89109 -0.78064 59 Cl 8 S Ryd( 4S) 0.00035 7.85656 60 Cl 8 px Val( 3p) 1.92716 -0.36545 61 Cl 8 px Ryd( 4p) 0.00021 0.80859 62 Cl 8 py Val( 3p) 1.80288 -0.36511 63 Cl 8 py Ryd( 4p) 0.00028 0.91024 64 Cl 8 pz Val( 3p) 1.67479 -0.36771 65 Cl 8 pz Ryd( 4p) 0.00031 0.95180 66 Cl 9 S Val( 3S) 1.89109 -0.78064 67 Cl 9 S Ryd( 4S) 0.00035 7.85655 68 Cl 9 px Val( 3p) 1.92716 -0.36545 69 Cl 9 px Ryd( 4p) 0.00021 0.80858 70 Cl 9 py Val( 3p) 1.80288 -0.36511 71 Cl 9 py Ryd( 4p) 0.00028 0.91024 72 Cl 9 pz Val( 3p) 1.67480 -0.36771 73 Cl 9 pz Ryd( 4p) 0.00031 0.95180 74 Cl 10 S Val( 3S) 1.89109 -0.78064 75 Cl 10 S Ryd( 4S) 0.00035 7.85655 76 Cl 10 px Val( 3p) 1.92716 -0.36545 77 Cl 10 px Ryd( 4p) 0.00021 0.80859 78 Cl 10 py Val( 3p) 1.80289 -0.36511 79 Cl 10 py Ryd( 4p) 0.00028 0.91023 80 Cl 10 pz Val( 3p) 1.67479 -0.36771 81 Cl 10 pz Ryd( 4p) 0.00031 0.95181 82 Cl 11 S Val( 3S) 1.88978 -0.77768 83 Cl 11 S Ryd( 4S) 0.00025 7.96343 84 Cl 11 px Val( 3p) 1.72214 -0.36272 85 Cl 11 px Ryd( 4p) 0.00054 1.10922 86 Cl 11 py Val( 3p) 1.75153 -0.36531 87 Cl 11 py Ryd( 4p) 0.00019 0.86272 88 Cl 11 pz Val( 3p) 1.92823 -0.36207 89 Cl 11 pz Ryd( 4p) 0.00005 0.74525 [100 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.38281 10.00000 2.56484 0.05235 12.61719 C 2 -1.06444 1.99900 5.04159 0.02386 7.06444 Si 3 1.38281 10.00000 2.56484 0.05235 12.61719 Cl 4 0.03628 10.00000 6.95725 0.00647 16.96372 Cl 5 0.03627 10.00000 6.95726 0.00647 16.96373 Cl 6 -0.29272 10.00000 7.29169 0.00103 17.29272 Cl 7 -0.29707 10.00000 7.29593 0.00115 17.29707 Cl 8 -0.29707 10.00000 7.29592 0.00115 17.29707 Cl 9 -0.29707 10.00000 7.29592 0.00115 17.29707 Cl 10 -0.29707 10.00000 7.29592 0.00115 17.29707 Cl 11 -0.29272 10.00000 7.29169 0.00103 17.29272 ======================================================================= * Total * 0.00000 101.99900 67.85286 0.14814 170.00000 Natural Population -------------------------------------------------------- Effective Core 100.00000 Core 1.99900 ( 99.9500% of 2) Valence 67.85286 ( 99.7836% of 68) Natural Minimal Basis 169.85186 ( 99.9129% of 170) Natural Rydberg Basis 0.14814 ( 0.0871% of 170) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.91)3p( 1.66)4p( 0.05) C 2 [core]2S( 1.40)2p( 3.65)3p( 0.02) Si 3 [core]3S( 0.91)3p( 1.66)4p( 0.05) Cl 4 [core]3S( 1.87)3p( 5.09)4p( 0.01) Cl 5 [core]3S( 1.87)3p( 5.09)4p( 0.01) Cl 6 [core]3S( 1.89)3p( 5.40) Cl 7 [core]3S( 1.89)3p( 5.40) Cl 8 [core]3S( 1.89)3p( 5.40) Cl 9 [core]3S( 1.89)3p( 5.40) Cl 10 [core]3S( 1.89)3p( 5.40) Cl 11 [core]3S( 1.89)3p( 5.40) 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) 1.90 168.50825 1.49175 1 10 0 24 0 8 0.11 2(2) 1.90 168.50825 1.49175 1 10 0 24 0 8 0.11 3(1) 1.80 168.50825 1.49175 1 10 0 24 0 8 0.11 4(2) 1.80 168.50825 1.49175 1 10 0 24 0 8 0.11 5(1) 1.70 168.50825 1.49175 1 10 0 24 0 8 0.11 6(2) 1.70 168.50825 1.49175 1 10 0 24 0 8 0.11 7(1) 1.60 168.50825 1.49175 1 10 0 24 0 8 0.11 8(2) 1.60 168.50825 1.49175 1 10 0 24 0 8 0.11 9(1) 1.50 167.67271 2.32729 1 8 0 26 0 8 0.65 10(2) 1.50 167.67271 2.32729 1 8 0 26 0 8 0.65 11(1) 1.90 168.50825 1.49175 1 10 0 24 0 8 0.11 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Effective Core 100.00000 Core 1.99901 ( 99.950% of 2) Valence Lewis 66.50924 ( 97.808% of 68) ================== ============================ Total Lewis 168.50825 ( 99.122% of 170) ----------------------------------------------------- Valence non-Lewis 1.34359 ( 0.790% of 170) Rydberg non-Lewis 0.14817 ( 0.087% of 170) ================== ============================ Total non-Lewis 1.49175 ( 0.878% of 170) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96943) BD ( 1)Si 1 - C 2 ( 23.91%) 0.4890*Si 1 s( 30.77%)p 2.25( 69.23%) 0.5524 0.0501 -0.7380 -0.0194 0.3815 0.0414 0.0000 0.0000 ( 76.09%) 0.8723* C 2 s( 33.48%)p 1.99( 66.52%) -0.0002 0.5786 -0.0026 0.7068 -0.0192 -0.4063 0.0101 0.0000 0.0000 2. (1.96729) BD ( 1)Si 1 -Cl 9 ( 27.99%) 0.5291*Si 1 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 0.0921 0.0148 -0.5095 -0.0368 -0.7058 -0.0423 ( 72.01%) 0.8486*Cl 9 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 -0.0599 -0.0013 0.5207 0.0038 0.7434 0.0038 3. (1.96729) BD ( 1)Si 1 -Cl 10 ( 27.99%) 0.5291*Si 1 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 0.0921 0.0148 -0.5095 -0.0368 0.7058 0.0423 ( 72.01%) 0.8486*Cl 10 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 -0.0600 -0.0013 0.5206 0.0038 -0.7434 -0.0038 4. (1.97074) BD ( 1)Si 1 -Cl 11 ( 28.37%) 0.5326*Si 1 s( 23.42%)p 3.27( 76.58%) 0.4838 -0.0129 0.6584 0.0428 0.5744 0.0240 0.0000 0.0000 ( 71.63%) 0.8464*Cl 11 s( 17.35%)p 4.76( 82.65%) 0.4165 0.0040 -0.6670 -0.0047 -0.6178 -0.0033 0.0000 0.0000 5. (1.96943) BD ( 1) C 2 -Si 3 ( 76.09%) 0.8723* C 2 s( 33.48%)p 1.99( 66.52%) -0.0002 0.5786 -0.0026 -0.7068 0.0192 -0.4063 0.0101 0.0000 0.0000 ( 23.91%) 0.4890*Si 3 s( 30.77%)p 2.25( 69.23%) 0.5524 0.0501 0.7380 0.0194 0.3815 0.0414 0.0000 0.0000 6. (1.98273) BD ( 1) C 2 -Cl 4 ( 47.62%) 0.6900* C 2 s( 16.43%)p 5.09( 83.57%) -0.0004 0.4052 0.0110 0.0000 0.0000 0.5780 0.0408 0.7066 0.0265 ( 52.38%) 0.7238*Cl 4 s( 13.23%)p 6.56( 86.77%) 0.3628 -0.0252 0.0000 0.0000 -0.5377 -0.0091 -0.7601 -0.0283 7. (1.98273) BD ( 1) C 2 -Cl 5 ( 47.62%) 0.6900* C 2 s( 16.43%)p 5.09( 83.57%) -0.0004 0.4052 0.0110 0.0000 0.0000 0.5780 0.0408 -0.7066 -0.0265 ( 52.38%) 0.7238*Cl 5 s( 13.23%)p 6.56( 86.77%) 0.3628 -0.0252 0.0000 0.0000 -0.5377 -0.0091 0.7601 0.0283 8. (1.97074) BD ( 1)Si 3 -Cl 6 ( 28.37%) 0.5326*Si 3 s( 23.42%)p 3.27( 76.58%) 0.4838 -0.0129 -0.6584 -0.0428 0.5744 0.0240 0.0000 0.0000 ( 71.63%) 0.8464*Cl 6 s( 17.35%)p 4.76( 82.65%) 0.4165 0.0040 0.6670 0.0047 -0.6178 -0.0033 0.0000 0.0000 9. (1.96729) BD ( 1)Si 3 -Cl 7 ( 27.99%) 0.5291*Si 3 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 -0.0921 -0.0148 -0.5095 -0.0368 0.7058 0.0423 ( 72.01%) 0.8486*Cl 7 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 0.0600 0.0013 0.5206 0.0038 -0.7434 -0.0038 10. (1.96729) BD ( 1)Si 3 -Cl 8 ( 27.99%) 0.5291*Si 3 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 -0.0921 -0.0148 -0.5095 -0.0368 -0.7058 -0.0423 ( 72.01%) 0.8486*Cl 8 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 0.0600 0.0013 0.5206 0.0038 0.7434 0.0038 11. (1.99901) CR ( 1) C 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0006 0.0000 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 12. (1.98578) LP ( 1)Cl 4 s( 85.17%)p 0.17( 14.83%) 0.9228 0.0045 0.0000 0.0000 0.3207 0.0015 0.2133 0.0054 13. (1.96080) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0100 0.0000 0.0000 0.0000 0.0000 14. (1.93360) LP ( 3)Cl 4 s( 1.67%)p58.96( 98.33%) 0.1291 0.0002 0.0000 0.0000 -0.7794 0.0046 0.6130 -0.0004 15. (1.98578) LP ( 1)Cl 5 s( 85.17%)p 0.17( 14.83%) 0.9228 0.0045 0.0000 0.0000 0.3207 0.0015 -0.2133 -0.0054 16. (1.96080) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0100 0.0000 0.0000 0.0000 0.0000 17. (1.93360) LP ( 3)Cl 5 s( 1.67%)p58.95( 98.33%) 0.1292 0.0002 0.0000 0.0000 -0.7794 0.0046 -0.6130 0.0004 18. (1.98193) LP ( 1)Cl 6 s( 82.55%)p 0.21( 17.45%) 0.9086 -0.0021 -0.3292 0.0001 0.2571 -0.0005 0.0000 0.0000 19. (1.93176) LP ( 2)Cl 6 s( 0.10%)p99.99( 99.90%) 0.0319 0.0011 0.6684 -0.0009 0.7431 -0.0004 0.0000 0.0000 20. (1.92824) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0007 21. (1.98107) LP ( 1)Cl 7 s( 82.70%)p 0.21( 17.30%) 0.9094 -0.0024 -0.0457 -0.0003 -0.2370 -0.0001 0.3387 -0.0005 22. (1.93079) LP ( 2)Cl 7 s( 0.02%)p99.99( 99.98%) 0.0130 0.0017 0.7863 -0.0004 0.4705 -0.0004 0.4002 0.0007 23. (1.92566) LP ( 3)Cl 7 s( 0.01%)p99.99( 99.99%) 0.0104 0.0002 0.6132 -0.0007 -0.6719 0.0002 -0.4153 0.0006 24. (1.98107) LP ( 1)Cl 8 s( 82.70%)p 0.21( 17.30%) 0.9094 -0.0024 -0.0457 -0.0003 -0.2370 -0.0001 -0.3387 0.0005 25. (1.93079) LP ( 2)Cl 8 s( 0.02%)p99.99( 99.98%) 0.0130 0.0017 0.7864 -0.0004 0.4704 -0.0004 -0.4002 -0.0007 26. (1.92566) LP ( 3)Cl 8 s( 0.01%)p99.99( 99.99%) 0.0104 0.0002 0.6132 -0.0007 -0.6719 0.0002 0.4153 -0.0006 27. (1.98107) LP ( 1)Cl 9 s( 82.70%)p 0.21( 17.30%) 0.9094 -0.0024 0.0457 0.0003 -0.2370 -0.0001 -0.3387 0.0005 28. (1.93079) LP ( 2)Cl 9 s( 0.02%)p99.99( 99.98%) 0.0130 0.0017 -0.7863 0.0004 0.4705 -0.0004 -0.4002 -0.0007 29. (1.92566) LP ( 3)Cl 9 s( 0.01%)p99.99( 99.99%) 0.0104 0.0002 -0.6132 0.0007 -0.6719 0.0002 0.4153 -0.0006 30. (1.98107) LP ( 1)Cl 10 s( 82.70%)p 0.21( 17.30%) 0.9094 -0.0024 0.0457 0.0003 -0.2370 -0.0001 0.3387 -0.0005 31. (1.93079) LP ( 2)Cl 10 s( 0.02%)p99.99( 99.98%) 0.0130 0.0017 -0.7863 0.0004 0.4704 -0.0004 0.4002 0.0007 32. (1.92566) LP ( 3)Cl 10 s( 0.01%)p99.99( 99.99%) 0.0104 0.0002 -0.6132 0.0007 -0.6719 0.0002 -0.4153 0.0006 33. (1.98193) LP ( 1)Cl 11 s( 82.55%)p 0.21( 17.45%) 0.9086 -0.0021 0.3292 -0.0001 0.2571 -0.0005 0.0000 0.0000 34. (1.93176) LP ( 2)Cl 11 s( 0.10%)p99.99( 99.90%) 0.0319 0.0011 -0.6684 0.0009 0.7431 -0.0004 -0.0001 0.0000 35. (1.92824) LP ( 3)Cl 11 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 -0.0007 36. (0.02175) RY*( 1)Si 1 s( 0.40%)p99.99( 99.60%) 0.0009 0.0632 0.0254 -0.0136 -0.0690 0.9952 0.0000 0.0000 37. (0.01964) RY*( 2)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.9982 38. (0.01355) RY*( 3)Si 1 s( 1.33%)p73.91( 98.67%) 0.0235 0.1131 0.0501 -0.9918 0.0001 -0.0221 0.0000 0.0000 39. (0.00174) RY*( 4)Si 1 s( 98.00%)p 0.02( 2.00%) -0.0080 0.9899 0.0417 0.1163 -0.0248 -0.0640 0.0000 0.0000 40. (0.00800) RY*( 1) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0374 0.9993 41. (0.00614) RY*( 2) C 2 s( 5.03%)p18.88( 94.97%) 0.0000 -0.0450 0.2197 0.0000 0.0000 -0.0413 0.9737 0.0000 -0.0001 42. (0.00382) RY*( 3) C 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0271 0.9996 0.0000 0.0000 0.0000 0.0000 43. (0.00059) RY*( 4) C 2 s( 95.15%)p 0.05( 4.85%) 0.0000 0.0041 0.9754 0.0000 0.0000 -0.0059 -0.2201 0.0000 0.0000 44. (0.02175) RY*( 1)Si 3 s( 0.40%)p99.99( 99.60%) 0.0009 0.0632 -0.0254 0.0136 -0.0690 0.9952 0.0000 0.0000 45. (0.01964) RY*( 2)Si 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0599 0.9982 46. (0.01355) RY*( 3)Si 3 s( 1.33%)p73.91( 98.67%) 0.0235 0.1131 -0.0501 0.9918 0.0001 -0.0221 0.0000 0.0000 47. (0.00174) RY*( 4)Si 3 s( 98.00%)p 0.02( 2.00%) -0.0080 0.9899 -0.0417 -0.1163 -0.0248 -0.0640 0.0000 0.0000 48. (0.00215) RY*( 1)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0100 0.9999 0.0000 0.0000 0.0000 0.0000 49. (0.00175) RY*( 2)Cl 4 s( 27.62%)p 2.62( 72.38%) 0.0043 0.5256 0.0000 0.0000 -0.0112 0.8439 -0.0214 0.1047 50. (0.00107) RY*( 3)Cl 4 s( 8.57%)p10.67( 91.43%) 0.0059 0.2927 0.0000 0.0000 -0.0195 -0.2960 -0.0234 0.9087 51. (0.00004) RY*( 4)Cl 4 s( 63.75%)p 0.57( 36.25%) 52. (0.00215) RY*( 1)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0100 0.9999 0.0000 0.0000 0.0000 0.0000 53. (0.00175) RY*( 2)Cl 5 s( 27.62%)p 2.62( 72.38%) 0.0043 0.5256 0.0000 0.0000 -0.0112 0.8439 0.0214 -0.1048 54. (0.00107) RY*( 3)Cl 5 s( 8.57%)p10.67( 91.43%) 0.0059 0.2927 0.0000 0.0000 -0.0195 -0.2960 0.0234 -0.9087 55. (0.00004) RY*( 4)Cl 5 s( 63.75%)p 0.57( 36.25%) 56. (0.00073) RY*( 1)Cl 6 s( 22.91%)p 3.36( 77.09%) 0.0023 0.4786 0.0008 -0.8411 -0.0023 0.2518 0.0000 0.0000 57. (0.00017) RY*( 2)Cl 6 s( 7.09%)p13.11( 92.91%) 0.0008 0.2662 -0.0001 0.4123 0.0006 0.8713 0.0000 0.0000 58. (0.00005) RY*( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 59. (0.00002) RY*( 4)Cl 6 s( 70.00%)p 0.43( 30.00%) 60. (0.00086) RY*( 1)Cl 7 s( 29.07%)p 2.44( 70.93%) 0.0021 0.5391 -0.0015 -0.3318 0.0004 -0.5377 -0.0015 0.5569 61. (0.00014) RY*( 2)Cl 7 s( 2.47%)p39.51( 97.53%) 0.0006 0.1571 0.0000 0.8974 -0.0008 0.0297 0.0004 0.4113 62. (0.00006) RY*( 3)Cl 7 s( 0.13%)p99.99( 99.87%) 63. (0.00002) RY*( 4)Cl 7 s( 68.33%)p 0.46( 31.67%) 64. (0.00086) RY*( 1)Cl 8 s( 29.07%)p 2.44( 70.93%) 0.0021 0.5391 -0.0015 -0.3318 0.0004 -0.5377 0.0015 -0.5569 65. (0.00014) RY*( 2)Cl 8 s( 2.47%)p39.51( 97.53%) 0.0006 0.1571 0.0000 0.8974 -0.0008 0.0297 -0.0004 -0.4113 66. (0.00006) RY*( 3)Cl 8 s( 0.13%)p99.99( 99.87%) 67. (0.00002) RY*( 4)Cl 8 s( 68.33%)p 0.46( 31.67%) 68. (0.00086) RY*( 1)Cl 9 s( 29.07%)p 2.44( 70.93%) 0.0021 0.5391 0.0015 0.3318 0.0004 -0.5377 0.0015 -0.5569 69. (0.00014) RY*( 2)Cl 9 s( 2.47%)p39.51( 97.53%) 0.0006 0.1571 0.0000 -0.8974 -0.0008 0.0297 -0.0004 -0.4112 70. (0.00006) RY*( 3)Cl 9 s( 0.13%)p99.99( 99.87%) 71. (0.00002) RY*( 4)Cl 9 s( 68.33%)p 0.46( 31.67%) 72. (0.00086) RY*( 1)Cl 10 s( 29.07%)p 2.44( 70.93%) 0.0021 0.5391 0.0015 0.3318 0.0004 -0.5377 -0.0015 0.5569 73. (0.00014) RY*( 2)Cl 10 s( 2.47%)p39.51( 97.53%) 0.0006 0.1571 0.0000 -0.8974 -0.0008 0.0297 0.0004 0.4113 74. (0.00006) RY*( 3)Cl 10 s( 0.13%)p99.99( 99.87%) 75. (0.00002) RY*( 4)Cl 10 s( 68.33%)p 0.46( 31.67%) 76. (0.00073) RY*( 1)Cl 11 s( 22.91%)p 3.36( 77.09%) 0.0023 0.4786 -0.0008 0.8411 -0.0023 0.2518 0.0000 0.0000 77. (0.00017) RY*( 2)Cl 11 s( 7.09%)p13.11( 92.91%) 0.0008 0.2662 0.0001 -0.4123 0.0006 0.8713 0.0000 0.0000 78. (0.00005) RY*( 3)Cl 11 s( 0.00%)p 1.00(100.00%) 79. (0.00002) RY*( 4)Cl 11 s( 70.00%)p 0.43( 30.00%) 80. (0.15425) BD*( 1)Si 1 - C 2 ( 76.09%) 0.8723*Si 1 s( 30.77%)p 2.25( 69.23%) 0.5524 0.0501 -0.7380 -0.0194 0.3815 0.0414 0.0000 0.0000 ( 23.91%) -0.4890* C 2 s( 33.48%)p 1.99( 66.52%) -0.0002 0.5786 -0.0026 0.7068 -0.0192 -0.4063 0.0101 0.0000 0.0000 81. (0.14965) BD*( 1)Si 1 -Cl 9 ( 72.01%) 0.8486*Si 1 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 0.0921 0.0148 -0.5095 -0.0368 -0.7058 -0.0423 ( 27.99%) -0.5291*Cl 9 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 -0.0599 -0.0013 0.5207 0.0038 0.7434 0.0038 82. (0.14965) BD*( 1)Si 1 -Cl 10 ( 72.01%) 0.8486*Si 1 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 0.0921 0.0148 -0.5095 -0.0368 0.7058 0.0423 ( 27.99%) -0.5291*Cl 10 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 -0.0600 -0.0013 0.5206 0.0038 -0.7434 -0.0038 83. (0.13442) BD*( 1)Si 1 -Cl 11 ( 71.63%) 0.8464*Si 1 s( 23.42%)p 3.27( 76.58%) 0.4838 -0.0129 0.6584 0.0428 0.5744 0.0240 0.0000 0.0000 ( 28.37%) -0.5326*Cl 11 s( 17.35%)p 4.76( 82.65%) 0.4165 0.0040 -0.6670 -0.0047 -0.6178 -0.0033 0.0000 0.0000 84. (0.15425) BD*( 1) C 2 -Si 3 ( 23.91%) 0.4890* C 2 s( 33.48%)p 1.99( 66.52%) 0.0002 -0.5786 0.0026 0.7068 -0.0192 0.4063 -0.0101 0.0000 0.0000 ( 76.09%) -0.8723*Si 3 s( 30.77%)p 2.25( 69.23%) -0.5524 -0.0501 -0.7380 -0.0194 -0.3815 -0.0414 0.0000 0.0000 85. (0.08382) BD*( 1) C 2 -Cl 4 ( 52.38%) 0.7238* C 2 s( 16.43%)p 5.09( 83.57%) -0.0004 0.4052 0.0110 0.0000 0.0000 0.5780 0.0408 0.7066 0.0265 ( 47.62%) -0.6900*Cl 4 s( 13.23%)p 6.56( 86.77%) 0.3628 -0.0252 0.0000 0.0000 -0.5377 -0.0091 -0.7601 -0.0283 86. (0.08382) BD*( 1) C 2 -Cl 5 ( 52.38%) 0.7238* C 2 s( 16.43%)p 5.09( 83.57%) -0.0004 0.4052 0.0110 0.0000 0.0000 0.5780 0.0408 -0.7066 -0.0265 ( 47.62%) -0.6900*Cl 5 s( 13.23%)p 6.56( 86.77%) 0.3628 -0.0252 0.0000 0.0000 -0.5377 -0.0091 0.7601 0.0283 87. (0.13442) BD*( 1)Si 3 -Cl 6 ( 71.63%) 0.8464*Si 3 s( 23.42%)p 3.27( 76.58%) 0.4838 -0.0129 -0.6584 -0.0428 0.5744 0.0240 0.0000 0.0000 ( 28.37%) -0.5326*Cl 6 s( 17.35%)p 4.76( 82.65%) 0.4165 0.0040 0.6670 0.0047 -0.6178 -0.0033 0.0000 0.0000 88. (0.14965) BD*( 1)Si 3 -Cl 7 ( 72.01%) 0.8486*Si 3 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 -0.0921 -0.0148 -0.5095 -0.0368 0.7058 0.0423 ( 27.99%) -0.5291*Cl 7 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 0.0600 0.0013 0.5206 0.0038 -0.7434 -0.0038 89. (0.14965) BD*( 1)Si 3 -Cl 8 ( 72.01%) 0.8486*Si 3 s( 23.04%)p 3.34( 76.96%) 0.4797 -0.0169 -0.0921 -0.0148 -0.5095 -0.0368 -0.7058 -0.0423 ( 27.99%) -0.5291*Cl 8 s( 17.27%)p 4.79( 82.73%) 0.4156 0.0046 0.0600 0.0013 0.5206 0.0038 0.7434 0.0038 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 ======================================================================================== 2. BD ( 1)Si 1 -Cl 9 144.5 277.7 143.3 281.1 2.3 -- -- -- 3. BD ( 1)Si 1 -Cl 10 35.5 277.7 36.6 281.1 2.3 -- -- -- 4. BD ( 1)Si 1 -Cl 11 90.0 42.2 90.0 40.5 1.7 -- -- -- 6. BD ( 1) C 2 -Cl 4 35.7 90.0 40.2 90.0 4.5 -- -- -- 7. BD ( 1) C 2 -Cl 5 144.3 90.0 139.8 90.0 4.5 -- -- -- 8. BD ( 1)Si 3 -Cl 6 90.0 137.8 90.0 139.5 1.7 -- -- -- 9. BD ( 1)Si 3 -Cl 7 35.5 262.3 36.6 258.9 2.3 -- -- -- 10. BD ( 1)Si 3 -Cl 8 144.5 262.3 143.4 258.9 2.3 -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 0.0 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 51.7 270.0 -- -- -- -- 16. LP ( 2)Cl 5 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Cl 5 -- -- 128.3 270.0 -- -- -- -- 19. LP ( 2)Cl 6 -- -- 90.0 48.1 -- -- -- -- 20. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2)Cl 7 -- -- 66.4 30.9 -- -- -- -- 23. LP ( 3)Cl 7 -- -- 114.5 312.4 -- -- -- -- 25. LP ( 2)Cl 8 -- -- 113.6 30.9 -- -- -- -- 26. LP ( 3)Cl 8 -- -- 65.5 312.4 -- -- -- -- 28. LP ( 2)Cl 9 -- -- 113.6 149.1 -- -- -- -- 29. LP ( 3)Cl 9 -- -- 65.5 227.6 -- -- -- -- 31. LP ( 2)Cl 10 -- -- 66.4 149.1 -- -- -- -- 32. LP ( 3)Cl 10 -- -- 114.5 227.6 -- -- -- -- 34. LP ( 2)Cl 11 -- -- 90.0 131.9 -- -- -- -- 35. LP ( 3)Cl 11 -- -- 0.0 0.0 -- -- -- -- 81. BD*( 1)Si 1 -Cl 9 144.5 277.7 143.3 281.1 2.3 -- -- -- 82. BD*( 1)Si 1 -Cl 10 35.5 277.7 36.6 281.1 2.3 -- -- -- 83. BD*( 1)Si 1 -Cl 11 90.0 42.2 90.0 40.5 1.7 -- -- -- 87. BD*( 1)Si 3 -Cl 6 90.0 137.8 90.0 139.5 1.7 -- -- -- 88. BD*( 1)Si 3 -Cl 7 35.5 262.3 36.6 258.9 2.3 -- -- -- 89. BD*( 1)Si 3 -Cl 8 144.5 262.3 143.4 258.9 2.3 -- -- -- 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)Si 1 - C 2 / 36. RY*( 1)Si 1 0.51 1.17 0.022 1. BD ( 1)Si 1 - C 2 / 38. RY*( 3)Si 1 0.67 1.26 0.026 1. BD ( 1)Si 1 - C 2 / 39. RY*( 4)Si 1 0.95 7.67 0.077 1. BD ( 1)Si 1 - C 2 / 44. RY*( 1)Si 3 1.73 1.17 0.040 1. BD ( 1)Si 1 - C 2 / 48. RY*( 1)Cl 4 1.00 1.52 0.035 1. BD ( 1)Si 1 - C 2 / 49. RY*( 2)Cl 4 0.83 4.07 0.052 1. BD ( 1)Si 1 - C 2 / 52. RY*( 1)Cl 5 1.00 1.52 0.035 1. BD ( 1)Si 1 - C 2 / 53. RY*( 2)Cl 5 0.83 4.07 0.052 1. BD ( 1)Si 1 - C 2 / 81. BD*( 1)Si 1 -Cl 9 0.88 0.63 0.022 1. BD ( 1)Si 1 - C 2 / 82. BD*( 1)Si 1 -Cl 10 0.88 0.63 0.022 1. BD ( 1)Si 1 - C 2 / 83. BD*( 1)Si 1 -Cl 11 0.95 0.64 0.023 1. BD ( 1)Si 1 - C 2 / 84. BD*( 1) C 2 -Si 3 1.46 0.91 0.034 1. BD ( 1)Si 1 - C 2 / 87. BD*( 1)Si 3 -Cl 6 0.93 0.64 0.022 2. BD ( 1)Si 1 -Cl 9 / 39. RY*( 4)Si 1 1.21 7.66 0.087 2. BD ( 1)Si 1 -Cl 9 / 80. BD*( 1)Si 1 - C 2 3.11 0.90 0.049 2. BD ( 1)Si 1 -Cl 9 / 82. BD*( 1)Si 1 -Cl 10 2.69 0.62 0.038 2. BD ( 1)Si 1 -Cl 9 / 83. BD*( 1)Si 1 -Cl 11 2.57 0.62 0.037 2. BD ( 1)Si 1 -Cl 9 / 85. BD*( 1) C 2 -Cl 4 1.82 0.64 0.031 3. BD ( 1)Si 1 -Cl 10 / 39. RY*( 4)Si 1 1.21 7.66 0.087 3. BD ( 1)Si 1 -Cl 10 / 80. BD*( 1)Si 1 - C 2 3.11 0.90 0.049 3. BD ( 1)Si 1 -Cl 10 / 81. BD*( 1)Si 1 -Cl 9 2.69 0.62 0.038 3. BD ( 1)Si 1 -Cl 10 / 83. BD*( 1)Si 1 -Cl 11 2.57 0.62 0.037 3. BD ( 1)Si 1 -Cl 10 / 86. BD*( 1) C 2 -Cl 5 1.82 0.64 0.031 4. BD ( 1)Si 1 -Cl 11 / 38. RY*( 3)Si 1 0.71 1.25 0.027 4. BD ( 1)Si 1 -Cl 11 / 39. RY*( 4)Si 1 0.94 7.66 0.076 4. BD ( 1)Si 1 -Cl 11 / 80. BD*( 1)Si 1 - C 2 2.37 0.90 0.043 4. BD ( 1)Si 1 -Cl 11 / 81. BD*( 1)Si 1 -Cl 9 2.57 0.62 0.037 4. BD ( 1)Si 1 -Cl 11 / 82. BD*( 1)Si 1 -Cl 10 2.57 0.62 0.037 4. BD ( 1)Si 1 -Cl 11 / 84. BD*( 1) C 2 -Si 3 0.96 0.90 0.027 5. BD ( 1) C 2 -Si 3 / 36. RY*( 1)Si 1 1.73 1.17 0.040 5. BD ( 1) C 2 -Si 3 / 44. RY*( 1)Si 3 0.51 1.17 0.022 5. BD ( 1) C 2 -Si 3 / 46. RY*( 3)Si 3 0.67 1.26 0.026 5. BD ( 1) C 2 -Si 3 / 47. RY*( 4)Si 3 0.95 7.67 0.077 5. BD ( 1) C 2 -Si 3 / 48. RY*( 1)Cl 4 1.00 1.52 0.035 5. BD ( 1) C 2 -Si 3 / 49. RY*( 2)Cl 4 0.83 4.07 0.052 5. BD ( 1) C 2 -Si 3 / 52. RY*( 1)Cl 5 1.00 1.52 0.035 5. BD ( 1) C 2 -Si 3 / 53. RY*( 2)Cl 5 0.83 4.07 0.052 5. BD ( 1) C 2 -Si 3 / 80. BD*( 1)Si 1 - C 2 1.46 0.91 0.034 5. BD ( 1) C 2 -Si 3 / 83. BD*( 1)Si 1 -Cl 11 0.93 0.64 0.022 5. BD ( 1) C 2 -Si 3 / 87. BD*( 1)Si 3 -Cl 6 0.95 0.64 0.023 5. BD ( 1) C 2 -Si 3 / 88. BD*( 1)Si 3 -Cl 7 0.88 0.63 0.022 5. BD ( 1) C 2 -Si 3 / 89. BD*( 1)Si 3 -Cl 8 0.88 0.63 0.022 6. BD ( 1) C 2 -Cl 4 / 81. BD*( 1)Si 1 -Cl 9 1.81 0.65 0.032 6. BD ( 1) C 2 -Cl 4 / 86. BD*( 1) C 2 -Cl 5 0.83 0.67 0.021 6. BD ( 1) C 2 -Cl 4 / 89. BD*( 1)Si 3 -Cl 8 1.81 0.65 0.032 7. BD ( 1) C 2 -Cl 5 / 82. BD*( 1)Si 1 -Cl 10 1.81 0.65 0.032 7. BD ( 1) C 2 -Cl 5 / 85. BD*( 1) C 2 -Cl 4 0.83 0.67 0.021 7. BD ( 1) C 2 -Cl 5 / 88. BD*( 1)Si 3 -Cl 7 1.81 0.65 0.032 8. BD ( 1)Si 3 -Cl 6 / 46. RY*( 3)Si 3 0.71 1.25 0.027 8. BD ( 1)Si 3 -Cl 6 / 47. RY*( 4)Si 3 0.94 7.66 0.076 8. BD ( 1)Si 3 -Cl 6 / 80. BD*( 1)Si 1 - C 2 0.96 0.90 0.027 8. BD ( 1)Si 3 -Cl 6 / 84. BD*( 1) C 2 -Si 3 2.37 0.90 0.043 8. BD ( 1)Si 3 -Cl 6 / 88. BD*( 1)Si 3 -Cl 7 2.57 0.62 0.037 8. BD ( 1)Si 3 -Cl 6 / 89. BD*( 1)Si 3 -Cl 8 2.57 0.62 0.037 9. BD ( 1)Si 3 -Cl 7 / 47. RY*( 4)Si 3 1.21 7.66 0.087 9. BD ( 1)Si 3 -Cl 7 / 84. BD*( 1) C 2 -Si 3 3.11 0.90 0.049 9. BD ( 1)Si 3 -Cl 7 / 86. BD*( 1) C 2 -Cl 5 1.82 0.64 0.031 9. BD ( 1)Si 3 -Cl 7 / 87. BD*( 1)Si 3 -Cl 6 2.57 0.62 0.037 9. BD ( 1)Si 3 -Cl 7 / 89. BD*( 1)Si 3 -Cl 8 2.69 0.62 0.038 10. BD ( 1)Si 3 -Cl 8 / 47. RY*( 4)Si 3 1.21 7.66 0.087 10. BD ( 1)Si 3 -Cl 8 / 84. BD*( 1) C 2 -Si 3 3.11 0.90 0.049 10. BD ( 1)Si 3 -Cl 8 / 85. BD*( 1) C 2 -Cl 4 1.82 0.64 0.031 10. BD ( 1)Si 3 -Cl 8 / 87. BD*( 1)Si 3 -Cl 6 2.57 0.62 0.037 10. BD ( 1)Si 3 -Cl 8 / 88. BD*( 1)Si 3 -Cl 7 2.69 0.62 0.038 11. CR ( 1) C 2 / 36. RY*( 1)Si 1 0.69 10.80 0.078 11. CR ( 1) C 2 / 38. RY*( 3)Si 1 1.41 10.89 0.111 11. CR ( 1) C 2 / 44. RY*( 1)Si 3 0.69 10.80 0.078 11. CR ( 1) C 2 / 46. RY*( 3)Si 3 1.41 10.89 0.111 11. CR ( 1) C 2 / 80. BD*( 1)Si 1 - C 2 0.68 10.54 0.078 11. CR ( 1) C 2 / 84. BD*( 1) C 2 -Si 3 0.68 10.54 0.078 11. CR ( 1) C 2 / 85. BD*( 1) C 2 -Cl 4 1.30 10.28 0.105 11. CR ( 1) C 2 / 86. BD*( 1) C 2 -Cl 5 1.30 10.28 0.105 12. LP ( 1)Cl 4 / 40. RY*( 1) C 2 1.31 1.51 0.040 12. LP ( 1)Cl 4 / 41. RY*( 2) C 2 1.32 1.37 0.038 12. LP ( 1)Cl 4 / 80. BD*( 1)Si 1 - C 2 1.43 0.99 0.035 12. LP ( 1)Cl 4 / 84. BD*( 1) C 2 -Si 3 1.43 0.99 0.035 13. LP ( 2)Cl 4 / 36. RY*( 1)Si 1 0.50 0.90 0.019 13. LP ( 2)Cl 4 / 44. RY*( 1)Si 3 0.50 0.90 0.019 13. LP ( 2)Cl 4 / 80. BD*( 1)Si 1 - C 2 0.85 0.64 0.021 13. LP ( 2)Cl 4 / 81. BD*( 1)Si 1 -Cl 9 2.61 0.36 0.028 13. LP ( 2)Cl 4 / 84. BD*( 1) C 2 -Si 3 0.85 0.64 0.021 13. LP ( 2)Cl 4 / 89. BD*( 1)Si 3 -Cl 8 2.61 0.36 0.028 14. LP ( 3)Cl 4 / 40. RY*( 1) C 2 0.60 1.16 0.024 14. LP ( 3)Cl 4 / 53. RY*( 2)Cl 5 0.52 3.80 0.040 14. LP ( 3)Cl 4 / 55. RY*( 4)Cl 5 0.56 4.45 0.045 14. LP ( 3)Cl 4 / 81. BD*( 1)Si 1 -Cl 9 0.71 0.36 0.015 14. LP ( 3)Cl 4 / 86. BD*( 1) C 2 -Cl 5 10.10 0.38 0.055 14. LP ( 3)Cl 4 / 89. BD*( 1)Si 3 -Cl 8 0.71 0.36 0.015 15. LP ( 1)Cl 5 / 40. RY*( 1) C 2 1.31 1.51 0.040 15. LP ( 1)Cl 5 / 41. RY*( 2) C 2 1.33 1.37 0.038 15. LP ( 1)Cl 5 / 80. BD*( 1)Si 1 - C 2 1.43 0.99 0.035 15. LP ( 1)Cl 5 / 84. BD*( 1) C 2 -Si 3 1.43 0.99 0.035 16. LP ( 2)Cl 5 / 36. RY*( 1)Si 1 0.50 0.90 0.019 16. LP ( 2)Cl 5 / 44. RY*( 1)Si 3 0.50 0.90 0.019 16. LP ( 2)Cl 5 / 80. BD*( 1)Si 1 - C 2 0.85 0.64 0.021 16. LP ( 2)Cl 5 / 82. BD*( 1)Si 1 -Cl 10 2.61 0.36 0.028 16. LP ( 2)Cl 5 / 84. BD*( 1) C 2 -Si 3 0.85 0.64 0.021 16. LP ( 2)Cl 5 / 88. BD*( 1)Si 3 -Cl 7 2.61 0.36 0.028 17. LP ( 3)Cl 5 / 40. RY*( 1) C 2 0.60 1.16 0.024 17. LP ( 3)Cl 5 / 49. RY*( 2)Cl 4 0.52 3.80 0.040 17. LP ( 3)Cl 5 / 51. RY*( 4)Cl 4 0.56 4.45 0.045 17. LP ( 3)Cl 5 / 82. BD*( 1)Si 1 -Cl 10 0.71 0.36 0.015 17. LP ( 3)Cl 5 / 85. BD*( 1) C 2 -Cl 4 10.10 0.38 0.055 17. LP ( 3)Cl 5 / 88. BD*( 1)Si 3 -Cl 7 0.71 0.36 0.015 18. LP ( 1)Cl 6 / 44. RY*( 1)Si 3 4.02 1.23 0.063 18. LP ( 1)Cl 6 / 46. RY*( 3)Si 3 1.71 1.32 0.042 18. LP ( 1)Cl 6 / 47. RY*( 4)Si 3 1.70 7.72 0.103 18. LP ( 1)Cl 6 / 84. BD*( 1) C 2 -Si 3 1.28 0.96 0.032 19. LP ( 2)Cl 6 / 49. RY*( 2)Cl 4 0.57 3.79 0.042 19. LP ( 2)Cl 6 / 51. RY*( 4)Cl 4 0.52 4.43 0.044 19. LP ( 2)Cl 6 / 53. RY*( 2)Cl 5 0.57 3.79 0.042 19. LP ( 2)Cl 6 / 55. RY*( 4)Cl 5 0.52 4.43 0.044 19. LP ( 2)Cl 6 / 84. BD*( 1) C 2 -Si 3 7.15 0.63 0.061 19. LP ( 2)Cl 6 / 88. BD*( 1)Si 3 -Cl 7 2.75 0.35 0.028 19. LP ( 2)Cl 6 / 89. BD*( 1)Si 3 -Cl 8 2.75 0.35 0.028 20. LP ( 3)Cl 6 / 45. RY*( 2)Si 3 1.95 0.87 0.037 20. LP ( 3)Cl 6 / 60. RY*( 1)Cl 7 0.63 4.94 0.051 20. LP ( 3)Cl 6 / 63. RY*( 4)Cl 7 0.73 4.54 0.052 20. LP ( 3)Cl 6 / 64. RY*( 1)Cl 8 0.63 4.94 0.051 20. LP ( 3)Cl 6 / 67. RY*( 4)Cl 8 0.73 4.54 0.052 20. LP ( 3)Cl 6 / 88. BD*( 1)Si 3 -Cl 7 9.06 0.35 0.051 20. LP ( 3)Cl 6 / 89. BD*( 1)Si 3 -Cl 8 9.06 0.35 0.051 21. LP ( 1)Cl 7 / 44. RY*( 1)Si 3 1.43 1.23 0.037 21. LP ( 1)Cl 7 / 45. RY*( 2)Si 3 4.53 1.21 0.066 21. LP ( 1)Cl 7 / 47. RY*( 4)Si 3 1.73 7.73 0.104 21. LP ( 1)Cl 7 / 84. BD*( 1) C 2 -Si 3 1.05 0.97 0.030 22. LP ( 2)Cl 7 / 84. BD*( 1) C 2 -Si 3 6.71 0.63 0.059 22. LP ( 2)Cl 7 / 86. BD*( 1) C 2 -Cl 5 0.60 0.37 0.013 22. LP ( 2)Cl 7 / 87. BD*( 1)Si 3 -Cl 6 0.65 0.36 0.014 22. LP ( 2)Cl 7 / 89. BD*( 1)Si 3 -Cl 8 5.32 0.35 0.039 23. LP ( 3)Cl 7 / 44. RY*( 1)Si 3 1.03 0.89 0.027 23. LP ( 3)Cl 7 / 56. RY*( 1)Cl 6 0.67 4.46 0.050 23. LP ( 3)Cl 7 / 57. RY*( 2)Cl 6 0.54 1.82 0.028 23. LP ( 3)Cl 7 / 59. RY*( 4)Cl 6 0.87 4.75 0.059 23. LP ( 3)Cl 7 / 67. RY*( 4)Cl 8 0.52 4.55 0.044 23. LP ( 3)Cl 7 / 87. BD*( 1)Si 3 -Cl 6 10.98 0.36 0.057 23. LP ( 3)Cl 7 / 89. BD*( 1)Si 3 -Cl 8 6.23 0.35 0.043 24. LP ( 1)Cl 8 / 44. RY*( 1)Si 3 1.43 1.23 0.037 24. LP ( 1)Cl 8 / 45. RY*( 2)Si 3 4.53 1.21 0.066 24. LP ( 1)Cl 8 / 47. RY*( 4)Si 3 1.73 7.73 0.104 24. LP ( 1)Cl 8 / 84. BD*( 1) C 2 -Si 3 1.05 0.97 0.030 25. LP ( 2)Cl 8 / 84. BD*( 1) C 2 -Si 3 6.71 0.63 0.059 25. LP ( 2)Cl 8 / 85. BD*( 1) C 2 -Cl 4 0.60 0.37 0.013 25. LP ( 2)Cl 8 / 87. BD*( 1)Si 3 -Cl 6 0.65 0.36 0.014 25. LP ( 2)Cl 8 / 88. BD*( 1)Si 3 -Cl 7 5.32 0.35 0.039 26. LP ( 3)Cl 8 / 44. RY*( 1)Si 3 1.03 0.89 0.027 26. LP ( 3)Cl 8 / 56. RY*( 1)Cl 6 0.67 4.46 0.050 26. LP ( 3)Cl 8 / 57. RY*( 2)Cl 6 0.54 1.82 0.028 26. LP ( 3)Cl 8 / 59. RY*( 4)Cl 6 0.87 4.75 0.059 26. LP ( 3)Cl 8 / 63. RY*( 4)Cl 7 0.52 4.55 0.044 26. LP ( 3)Cl 8 / 87. BD*( 1)Si 3 -Cl 6 10.98 0.36 0.057 26. LP ( 3)Cl 8 / 88. BD*( 1)Si 3 -Cl 7 6.23 0.35 0.043 27. LP ( 1)Cl 9 / 36. RY*( 1)Si 1 1.43 1.23 0.037 27. LP ( 1)Cl 9 / 37. RY*( 2)Si 1 4.53 1.21 0.066 27. LP ( 1)Cl 9 / 39. RY*( 4)Si 1 1.73 7.73 0.104 27. LP ( 1)Cl 9 / 80. BD*( 1)Si 1 - C 2 1.05 0.97 0.029 28. LP ( 2)Cl 9 / 80. BD*( 1)Si 1 - C 2 6.71 0.63 0.059 28. LP ( 2)Cl 9 / 82. BD*( 1)Si 1 -Cl 10 5.32 0.35 0.039 28. LP ( 2)Cl 9 / 83. BD*( 1)Si 1 -Cl 11 0.65 0.36 0.014 28. LP ( 2)Cl 9 / 85. BD*( 1) C 2 -Cl 4 0.60 0.37 0.013 29. LP ( 3)Cl 9 / 36. RY*( 1)Si 1 1.03 0.89 0.027 29. LP ( 3)Cl 9 / 75. RY*( 4)Cl 10 0.52 4.55 0.044 29. LP ( 3)Cl 9 / 76. RY*( 1)Cl 11 0.67 4.46 0.050 29. LP ( 3)Cl 9 / 77. RY*( 2)Cl 11 0.54 1.82 0.028 29. LP ( 3)Cl 9 / 79. RY*( 4)Cl 11 0.87 4.75 0.059 29. LP ( 3)Cl 9 / 82. BD*( 1)Si 1 -Cl 10 6.23 0.35 0.043 29. LP ( 3)Cl 9 / 83. BD*( 1)Si 1 -Cl 11 10.98 0.36 0.057 30. LP ( 1)Cl 10 / 36. RY*( 1)Si 1 1.43 1.23 0.037 30. LP ( 1)Cl 10 / 37. RY*( 2)Si 1 4.53 1.21 0.066 30. LP ( 1)Cl 10 / 39. RY*( 4)Si 1 1.73 7.73 0.104 30. LP ( 1)Cl 10 / 80. BD*( 1)Si 1 - C 2 1.05 0.97 0.030 31. LP ( 2)Cl 10 / 80. BD*( 1)Si 1 - C 2 6.71 0.63 0.059 31. LP ( 2)Cl 10 / 81. BD*( 1)Si 1 -Cl 9 5.32 0.35 0.039 31. LP ( 2)Cl 10 / 83. BD*( 1)Si 1 -Cl 11 0.65 0.36 0.014 31. LP ( 2)Cl 10 / 86. BD*( 1) C 2 -Cl 5 0.60 0.37 0.013 32. LP ( 3)Cl 10 / 36. RY*( 1)Si 1 1.03 0.89 0.027 32. LP ( 3)Cl 10 / 71. RY*( 4)Cl 9 0.52 4.55 0.044 32. LP ( 3)Cl 10 / 76. RY*( 1)Cl 11 0.67 4.46 0.050 32. LP ( 3)Cl 10 / 77. RY*( 2)Cl 11 0.54 1.82 0.028 32. LP ( 3)Cl 10 / 79. RY*( 4)Cl 11 0.87 4.75 0.059 32. LP ( 3)Cl 10 / 81. BD*( 1)Si 1 -Cl 9 6.23 0.35 0.043 32. LP ( 3)Cl 10 / 83. BD*( 1)Si 1 -Cl 11 10.98 0.36 0.057 33. LP ( 1)Cl 11 / 36. RY*( 1)Si 1 4.02 1.23 0.063 33. LP ( 1)Cl 11 / 38. RY*( 3)Si 1 1.71 1.32 0.042 33. LP ( 1)Cl 11 / 39. RY*( 4)Si 1 1.70 7.72 0.103 33. LP ( 1)Cl 11 / 80. BD*( 1)Si 1 - C 2 1.28 0.96 0.032 34. LP ( 2)Cl 11 / 49. RY*( 2)Cl 4 0.57 3.79 0.042 34. LP ( 2)Cl 11 / 51. RY*( 4)Cl 4 0.52 4.43 0.044 34. LP ( 2)Cl 11 / 53. RY*( 2)Cl 5 0.57 3.79 0.042 34. LP ( 2)Cl 11 / 55. RY*( 4)Cl 5 0.52 4.43 0.044 34. LP ( 2)Cl 11 / 80. BD*( 1)Si 1 - C 2 7.15 0.63 0.061 34. LP ( 2)Cl 11 / 81. BD*( 1)Si 1 -Cl 9 2.75 0.35 0.028 34. LP ( 2)Cl 11 / 82. BD*( 1)Si 1 -Cl 10 2.75 0.35 0.028 35. LP ( 3)Cl 11 / 37. RY*( 2)Si 1 1.95 0.87 0.037 35. LP ( 3)Cl 11 / 68. RY*( 1)Cl 9 0.63 4.94 0.051 35. LP ( 3)Cl 11 / 71. RY*( 4)Cl 9 0.73 4.54 0.052 35. LP ( 3)Cl 11 / 72. RY*( 1)Cl 10 0.63 4.94 0.051 35. LP ( 3)Cl 11 / 75. RY*( 4)Cl 10 0.73 4.54 0.052 35. LP ( 3)Cl 11 / 81. BD*( 1)Si 1 -Cl 9 9.06 0.35 0.051 35. LP ( 3)Cl 11 / 82. BD*( 1)Si 1 -Cl 10 9.06 0.35 0.051 80. BD*( 1)Si 1 - C 2 / 36. RY*( 1)Si 1 7.79 0.26 0.136 80. BD*( 1)Si 1 - C 2 / 38. RY*( 3)Si 1 23.06 0.35 0.279 80. BD*( 1)Si 1 - C 2 / 39. RY*( 4)Si 1 25.52 6.76 1.328 80. BD*( 1)Si 1 - C 2 / 41. RY*( 2) C 2 3.04 0.38 0.107 80. BD*( 1)Si 1 - C 2 / 42. RY*( 3) C 2 5.48 0.34 0.137 80. BD*( 1)Si 1 - C 2 / 46. RY*( 3)Si 3 6.81 0.35 0.151 80. BD*( 1)Si 1 - C 2 / 47. RY*( 4)Si 3 3.39 6.76 0.484 80. BD*( 1)Si 1 - C 2 / 48. RY*( 1)Cl 4 3.59 0.61 0.149 80. BD*( 1)Si 1 - C 2 / 49. RY*( 2)Cl 4 1.76 3.16 0.239 80. BD*( 1)Si 1 - C 2 / 50. RY*( 3)Cl 4 0.89 1.36 0.111 80. BD*( 1)Si 1 - C 2 / 51. RY*( 4)Cl 4 1.05 3.81 0.203 80. BD*( 1)Si 1 - C 2 / 52. RY*( 1)Cl 5 3.59 0.61 0.149 80. BD*( 1)Si 1 - C 2 / 53. RY*( 2)Cl 5 1.76 3.16 0.239 80. BD*( 1)Si 1 - C 2 / 54. RY*( 3)Cl 5 0.89 1.36 0.111 80. BD*( 1)Si 1 - C 2 / 55. RY*( 4)Cl 5 1.05 3.81 0.203 80. BD*( 1)Si 1 - C 2 / 60. RY*( 1)Cl 7 0.55 4.31 0.157 80. BD*( 1)Si 1 - C 2 / 64. RY*( 1)Cl 8 0.55 4.31 0.157 80. BD*( 1)Si 1 - C 2 / 68. RY*( 1)Cl 9 2.78 4.31 0.351 80. BD*( 1)Si 1 - C 2 / 71. RY*( 4)Cl 9 0.95 3.92 0.196 80. BD*( 1)Si 1 - C 2 / 72. RY*( 1)Cl 10 2.78 4.31 0.351 80. BD*( 1)Si 1 - C 2 / 75. RY*( 4)Cl 10 0.95 3.92 0.196 80. BD*( 1)Si 1 - C 2 / 76. RY*( 1)Cl 11 2.01 3.83 0.281 80. BD*( 1)Si 1 - C 2 / 79. RY*( 4)Cl 11 0.57 4.13 0.156 81. BD*( 1)Si 1 -Cl 9 / 36. RY*( 1)Si 1 0.52 0.54 0.051 81. BD*( 1)Si 1 -Cl 9 / 37. RY*( 2)Si 1 0.56 0.52 0.053 81. BD*( 1)Si 1 -Cl 9 / 39. RY*( 4)Si 1 0.67 7.04 0.223 81. BD*( 1)Si 1 -Cl 9 / 68. RY*( 1)Cl 9 5.62 4.59 0.523 81. BD*( 1)Si 1 -Cl 9 / 69. RY*( 2)Cl 9 1.60 1.03 0.132 81. BD*( 1)Si 1 -Cl 9 / 71. RY*( 4)Cl 9 4.17 4.19 0.432 81. BD*( 1)Si 1 -Cl 9 / 85. BD*( 1) C 2 -Cl 4 9.10 0.02 0.031 82. BD*( 1)Si 1 -Cl 10 / 36. RY*( 1)Si 1 0.52 0.54 0.051 82. BD*( 1)Si 1 -Cl 10 / 37. RY*( 2)Si 1 0.56 0.52 0.053 82. BD*( 1)Si 1 -Cl 10 / 39. RY*( 4)Si 1 0.67 7.04 0.223 82. BD*( 1)Si 1 -Cl 10 / 72. RY*( 1)Cl 10 5.62 4.59 0.523 82. BD*( 1)Si 1 -Cl 10 / 73. RY*( 2)Cl 10 1.60 1.03 0.132 82. BD*( 1)Si 1 -Cl 10 / 75. RY*( 4)Cl 10 4.17 4.19 0.432 82. BD*( 1)Si 1 -Cl 10 / 86. BD*( 1) C 2 -Cl 5 9.11 0.02 0.031 83. BD*( 1)Si 1 -Cl 11 / 38. RY*( 3)Si 1 1.08 0.63 0.086 83. BD*( 1)Si 1 -Cl 11 / 39. RY*( 4)Si 1 0.66 7.03 0.233 83. BD*( 1)Si 1 -Cl 11 / 42. RY*( 3) C 2 0.60 0.61 0.065 83. BD*( 1)Si 1 -Cl 11 / 76. RY*( 1)Cl 11 5.13 4.10 0.498 83. BD*( 1)Si 1 -Cl 11 / 77. RY*( 2)Cl 11 2.59 1.46 0.212 83. BD*( 1)Si 1 -Cl 11 / 79. RY*( 4)Cl 11 3.94 4.40 0.453 83. BD*( 1)Si 1 -Cl 11 / 80. BD*( 1)Si 1 - C 2 0.53 0.27 0.028 83. BD*( 1)Si 1 -Cl 11 / 84. BD*( 1) C 2 -Si 3 1.18 0.27 0.042 83. BD*( 1)Si 1 -Cl 11 / 85. BD*( 1) C 2 -Cl 4 1.39 0.01 0.011 83. BD*( 1)Si 1 -Cl 11 / 86. BD*( 1) C 2 -Cl 5 1.39 0.01 0.011 84. BD*( 1) C 2 -Si 3 / 38. RY*( 3)Si 1 6.81 0.35 0.151 84. BD*( 1) C 2 -Si 3 / 39. RY*( 4)Si 1 3.39 6.76 0.484 84. BD*( 1) C 2 -Si 3 / 41. RY*( 2) C 2 3.04 0.38 0.107 84. BD*( 1) C 2 -Si 3 / 42. RY*( 3) C 2 5.48 0.34 0.137 84. BD*( 1) C 2 -Si 3 / 44. RY*( 1)Si 3 7.79 0.26 0.136 84. BD*( 1) C 2 -Si 3 / 46. RY*( 3)Si 3 23.06 0.35 0.279 84. BD*( 1) C 2 -Si 3 / 47. RY*( 4)Si 3 25.52 6.76 1.328 84. BD*( 1) C 2 -Si 3 / 48. RY*( 1)Cl 4 3.59 0.61 0.149 84. BD*( 1) C 2 -Si 3 / 49. RY*( 2)Cl 4 1.76 3.16 0.239 84. BD*( 1) C 2 -Si 3 / 50. RY*( 3)Cl 4 0.89 1.36 0.111 84. BD*( 1) C 2 -Si 3 / 51. RY*( 4)Cl 4 1.05 3.81 0.203 84. BD*( 1) C 2 -Si 3 / 52. RY*( 1)Cl 5 3.59 0.61 0.149 84. BD*( 1) C 2 -Si 3 / 53. RY*( 2)Cl 5 1.76 3.16 0.239 84. BD*( 1) C 2 -Si 3 / 54. RY*( 3)Cl 5 0.89 1.36 0.111 84. BD*( 1) C 2 -Si 3 / 55. RY*( 4)Cl 5 1.05 3.81 0.203 84. BD*( 1) C 2 -Si 3 / 56. RY*( 1)Cl 6 2.01 3.83 0.281 84. BD*( 1) C 2 -Si 3 / 59. RY*( 4)Cl 6 0.57 4.13 0.156 84. BD*( 1) C 2 -Si 3 / 60. RY*( 1)Cl 7 2.78 4.31 0.351 84. BD*( 1) C 2 -Si 3 / 63. RY*( 4)Cl 7 0.95 3.92 0.196 84. BD*( 1) C 2 -Si 3 / 64. RY*( 1)Cl 8 2.78 4.31 0.351 84. BD*( 1) C 2 -Si 3 / 67. RY*( 4)Cl 8 0.95 3.92 0.196 84. BD*( 1) C 2 -Si 3 / 68. RY*( 1)Cl 9 0.55 4.31 0.157 84. BD*( 1) C 2 -Si 3 / 72. RY*( 1)Cl 10 0.55 4.31 0.157 87. BD*( 1)Si 3 -Cl 6 / 42. RY*( 3) C 2 0.60 0.61 0.065 87. BD*( 1)Si 3 -Cl 6 / 46. RY*( 3)Si 3 1.08 0.63 0.086 87. BD*( 1)Si 3 -Cl 6 / 47. RY*( 4)Si 3 0.66 7.03 0.233 87. BD*( 1)Si 3 -Cl 6 / 56. RY*( 1)Cl 6 5.13 4.10 0.498 87. BD*( 1)Si 3 -Cl 6 / 57. RY*( 2)Cl 6 2.59 1.46 0.212 87. BD*( 1)Si 3 -Cl 6 / 59. RY*( 4)Cl 6 3.94 4.40 0.453 87. BD*( 1)Si 3 -Cl 6 / 80. BD*( 1)Si 1 - C 2 1.18 0.27 0.042 87. BD*( 1)Si 3 -Cl 6 / 84. BD*( 1) C 2 -Si 3 0.53 0.27 0.028 87. BD*( 1)Si 3 -Cl 6 / 85. BD*( 1) C 2 -Cl 4 1.39 0.01 0.011 87. BD*( 1)Si 3 -Cl 6 / 86. BD*( 1) C 2 -Cl 5 1.39 0.01 0.011 88. BD*( 1)Si 3 -Cl 7 / 44. RY*( 1)Si 3 0.52 0.54 0.051 88. BD*( 1)Si 3 -Cl 7 / 45. RY*( 2)Si 3 0.56 0.52 0.053 88. BD*( 1)Si 3 -Cl 7 / 47. RY*( 4)Si 3 0.67 7.04 0.223 88. BD*( 1)Si 3 -Cl 7 / 60. RY*( 1)Cl 7 5.62 4.59 0.523 88. BD*( 1)Si 3 -Cl 7 / 61. RY*( 2)Cl 7 1.60 1.03 0.132 88. BD*( 1)Si 3 -Cl 7 / 63. RY*( 4)Cl 7 4.17 4.19 0.432 88. BD*( 1)Si 3 -Cl 7 / 86. BD*( 1) C 2 -Cl 5 9.11 0.02 0.031 89. BD*( 1)Si 3 -Cl 8 / 44. RY*( 1)Si 3 0.52 0.54 0.051 89. BD*( 1)Si 3 -Cl 8 / 45. RY*( 2)Si 3 0.56 0.52 0.053 89. BD*( 1)Si 3 -Cl 8 / 47. RY*( 4)Si 3 0.67 7.04 0.223 89. BD*( 1)Si 3 -Cl 8 / 64. RY*( 1)Cl 8 5.62 4.59 0.523 89. BD*( 1)Si 3 -Cl 8 / 65. RY*( 2)Cl 8 1.60 1.03 0.132 89. BD*( 1)Si 3 -Cl 8 / 67. RY*( 4)Cl 8 4.17 4.19 0.432 89. BD*( 1)Si 3 -Cl 8 / 85. BD*( 1) C 2 -Cl 4 9.10 0.02 0.031 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (CSi2Cl8) 1. BD ( 1)Si 1 - C 2 1.96943 -0.64604 44(v),84(g),48(v),52(v) 83(g),87(v),39(g),81(g) 82(g),49(v),53(v),38(g) 36(g) 2. BD ( 1)Si 1 -Cl 9 1.96729 -0.63413 80(g),82(g),83(g),85(v) 39(g) 3. BD ( 1)Si 1 -Cl 10 1.96729 -0.63413 80(g),81(g),83(g),86(v) 39(g) 4. BD ( 1)Si 1 -Cl 11 1.97074 -0.63378 81(g),82(g),80(g),84(v) 39(g),38(g) 5. BD ( 1) C 2 -Si 3 1.96943 -0.64604 36(v),80(g),48(v),52(v) 87(g),83(v),47(g),88(g) 89(g),49(v),53(v),46(g) 44(g) 6. BD ( 1) C 2 -Cl 4 1.98273 -0.66796 81(v),89(v),86(g) 7. BD ( 1) C 2 -Cl 5 1.98273 -0.66795 82(v),88(v),85(g) 8. BD ( 1)Si 3 -Cl 6 1.97074 -0.63378 88(g),89(g),84(g),80(v) 47(g),46(g) 9. BD ( 1)Si 3 -Cl 7 1.96729 -0.63413 84(g),89(g),87(g),86(v) 47(g) 10. BD ( 1)Si 3 -Cl 8 1.96729 -0.63413 84(g),88(g),87(g),85(v) 47(g) 11. CR ( 1) C 2 1.99901 -10.27425 38(v),46(v),85(g),86(g) 80(g),84(g),36(v),44(v) 12. LP ( 1)Cl 4 1.98578 -0.72619 80(v),84(v),41(v),40(v) 13. LP ( 2)Cl 4 1.96080 -0.37197 81(r),89(r),80(v),84(v) 14. LP ( 3)Cl 4 1.93360 -0.37723 86(v),81(r),89(r),40(v) 55(r),53(r) 15. LP ( 1)Cl 5 1.98578 -0.72619 80(v),84(v),41(v),40(v) 16. LP ( 2)Cl 5 1.96080 -0.37196 82(r),88(r),80(v),84(v) 17. LP ( 3)Cl 5 1.93360 -0.37723 85(v),82(r),88(r),40(v) 51(r),49(r) 18. LP ( 1)Cl 6 1.98193 -0.69941 44(v),47(v),46(v),84(v) 19. LP ( 2)Cl 6 1.93176 -0.36286 84(v),89(v),88(v),49(r) 53(r),51(r),55(r) 20. LP ( 3)Cl 6 1.92824 -0.36208 88(v),89(v),45(v),63(r) 67(r),60(r),64(r) 21. LP ( 1)Cl 7 1.98107 -0.70230 45(v),47(v),44(v),84(v) 89(v) 22. LP ( 2)Cl 7 1.93079 -0.36551 84(v),89(v),87(v),86(r) 23. LP ( 3)Cl 7 1.92566 -0.36491 87(v),89(v),44(v),59(r) 56(r),57(r),67(r) 24. LP ( 1)Cl 8 1.98107 -0.70230 45(v),47(v),44(v),84(v) 88(v) 25. LP ( 2)Cl 8 1.93079 -0.36551 84(v),88(v),87(v),85(r) 26. LP ( 3)Cl 8 1.92566 -0.36491 87(v),88(v),44(v),59(r) 56(r),57(r),63(r) 27. LP ( 1)Cl 9 1.98107 -0.70230 37(v),39(v),36(v),80(v) 82(v) 28. LP ( 2)Cl 9 1.93079 -0.36551 80(v),82(v),83(v),85(r) 29. LP ( 3)Cl 9 1.92566 -0.36491 83(v),82(v),36(v),79(r) 76(r),77(r),75(r) 30. LP ( 1)Cl 10 1.98107 -0.70230 37(v),39(v),36(v),80(v) 81(v) 31. LP ( 2)Cl 10 1.93079 -0.36551 80(v),81(v),83(v),86(r) 32. LP ( 3)Cl 10 1.92566 -0.36491 83(v),81(v),36(v),79(r) 76(r),77(r),71(r) 33. LP ( 1)Cl 11 1.98193 -0.69941 36(v),39(v),38(v),80(v) 34. LP ( 2)Cl 11 1.93176 -0.36286 80(v),82(v),81(v),49(r) 53(r),51(r),55(r) 35. LP ( 3)Cl 11 1.92824 -0.36208 81(v),82(v),37(v),71(r) 75(r),68(r),72(r) 36. RY*( 1)Si 1 0.02175 0.52758 37. RY*( 2)Si 1 0.01964 0.50917 38. RY*( 3)Si 1 0.01355 0.61862 39. RY*( 4)Si 1 0.00174 7.02287 40. RY*( 1) C 2 0.00800 0.78662 41. RY*( 2) C 2 0.00614 0.64215 42. RY*( 3) C 2 0.00382 0.60339 43. RY*( 4) C 2 0.00059 0.94275 44. RY*( 1)Si 3 0.02175 0.52758 45. RY*( 2)Si 3 0.01964 0.50917 46. RY*( 3)Si 3 0.01355 0.61863 47. RY*( 4)Si 3 0.00174 7.02287 48. RY*( 1)Cl 4 0.00215 0.86991 49. RY*( 2)Cl 4 0.00175 3.42221 50. RY*( 3)Cl 4 0.00107 1.62165 51. RY*( 4)Cl 4 0.00004 4.07118 52. RY*( 1)Cl 5 0.00215 0.86991 53. RY*( 2)Cl 5 0.00175 3.42240 54. RY*( 3)Cl 5 0.00107 1.62144 55. RY*( 4)Cl 5 0.00004 4.07117 56. RY*( 1)Cl 6 0.00073 4.09328 57. RY*( 2)Cl 6 0.00017 1.45448 58. RY*( 3)Cl 6 0.00005 0.74526 59. RY*( 4)Cl 6 0.00002 4.38923 60. RY*( 1)Cl 7 0.00086 4.57729 61. RY*( 2)Cl 7 0.00014 1.01453 62. RY*( 3)Cl 7 0.00006 0.75708 63. RY*( 4)Cl 7 0.00002 4.18034 64. RY*( 1)Cl 8 0.00086 4.57729 65. RY*( 2)Cl 8 0.00014 1.01454 66. RY*( 3)Cl 8 0.00006 0.75708 67. RY*( 4)Cl 8 0.00002 4.18034 68. RY*( 1)Cl 9 0.00086 4.57730 69. RY*( 2)Cl 9 0.00014 1.01452 70. RY*( 3)Cl 9 0.00006 0.75708 71. RY*( 4)Cl 9 0.00002 4.18033 72. RY*( 1)Cl 10 0.00086 4.57727 73. RY*( 2)Cl 10 0.00014 1.01455 74. RY*( 3)Cl 10 0.00006 0.75708 75. RY*( 4)Cl 10 0.00002 4.18035 76. RY*( 1)Cl 11 0.00073 4.09328 77. RY*( 2)Cl 11 0.00017 1.45448 78. RY*( 3)Cl 11 0.00005 0.74526 79. RY*( 4)Cl 11 0.00002 4.38922 80. BD*( 1)Si 1 - C 2 0.15425 0.26420 84(g),39(g),38(g),36(g) 46(v),42(g),48(v),52(v) 47(v),41(g),68(v),72(v) 76(v),49(v),53(v),51(v) 55(v),71(v),75(v),50(v) 54(v),87(v),85(g),86(g) 79(v),60(r),64(r) 81. BD*( 1)Si 1 -Cl 9 0.14965 -0.01379 82(g),88(r),89(r),83(g) 85(v),68(g),71(g),69(g) 87(r),39(g) 82. BD*( 1)Si 1 -Cl 10 0.14965 -0.01379 89(r),81(g),88(r),83(g) 86(v),72(g),75(g),73(g) 87(r),39(g) 83. BD*( 1)Si 1 -Cl 11 0.13442 -0.00966 87(r),82(g),81(g),76(g) 79(g),77(g),38(g),86(v) 85(v),39(g),89(r),88(r) 42(v),84(v) 84. BD*( 1) C 2 -Si 3 0.15425 0.26420 80(g),47(g),46(g),44(g) 38(v),42(g),52(v),48(v) 39(v),41(g),60(v),64(v) 56(v),49(v),53(v),51(v) 55(v),63(v),67(v),50(v) 54(v),83(v),85(g),86(g) 59(v),68(r),72(r) 85. BD*( 1) C 2 -Cl 4 0.08382 0.00199 86. BD*( 1) C 2 -Cl 5 0.08382 0.00198 87. BD*( 1)Si 3 -Cl 6 0.13442 -0.00966 83(r),89(g),88(g),56(g) 59(g),57(g),46(g),86(v) 85(v),47(g),81(r),82(r) 42(v),80(v) 88. BD*( 1)Si 3 -Cl 7 0.14965 -0.01379 89(g),81(r),82(r),87(g) 86(v),60(g),63(g),61(g) 83(r),47(g) 89. BD*( 1)Si 3 -Cl 8 0.14965 -0.01379 82(r),88(g),81(r),87(g) 85(v),64(g),67(g),65(g) 83(r),47(g) ------------------------------- Total Lewis 168.50825 ( 99.1225%) Valence non-Lewis 1.34359 ( 0.7903%) Rydberg non-Lewis 0.14817 ( 0.0872%) ------------------------------- Total unit 1 170.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 1035 NPrTT= 2898 LenC2= 1036 LenP2D= 2898. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.4399 -5.2256 -1.8214 -0.0002 0.0001 0.0002 Low frequencies --- 16.6023 49.8076 76.1013 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 -- 16.4933 49.8073 76.1013 Red. masses -- 34.8676 34.5271 33.7614 Frc consts -- 0.0056 0.0505 0.1152 IR Inten -- 0.0000 0.0009 0.6259 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.09 0.00 0.00 -0.04 -0.09 0.04 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.14 0.00 0.22 0.00 3 14 0.00 0.00 0.09 0.00 0.00 -0.04 0.09 0.04 0.00 4 17 0.05 0.00 0.00 0.00 -0.28 0.34 0.00 0.23 -0.03 5 17 -0.05 0.00 0.00 0.00 0.28 0.34 0.00 0.23 0.03 6 17 0.00 0.00 -0.27 0.00 0.00 -0.40 -0.23 -0.34 0.00 7 17 -0.12 0.32 0.30 -0.22 0.14 0.04 0.35 0.02 0.01 8 17 0.12 -0.32 0.30 0.22 -0.14 0.04 0.35 0.02 -0.01 9 17 0.12 0.32 -0.30 -0.22 -0.14 0.04 -0.35 0.02 -0.01 10 17 -0.12 -0.32 -0.30 0.22 0.14 0.04 -0.35 0.02 0.01 11 17 0.00 0.00 0.27 0.00 0.00 -0.40 0.23 -0.34 0.00 4 5 6 A A A Frequencies -- 92.3060 102.5499 106.7349 Red. masses -- 34.6804 33.9291 34.4680 Frc consts -- 0.1741 0.2102 0.2314 IR Inten -- 0.0000 1.3392 1.3506 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.14 0.00 0.00 -0.11 -0.09 -0.16 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.19 -0.05 0.00 0.00 3 14 0.00 0.00 0.14 0.00 0.00 -0.11 -0.09 0.16 0.00 4 17 0.29 0.00 0.00 0.00 -0.32 0.08 0.11 0.00 0.00 5 17 -0.29 0.00 0.00 0.00 0.32 0.08 0.11 0.00 0.00 6 17 0.00 0.00 0.21 0.00 0.00 -0.02 -0.39 -0.17 0.00 7 17 -0.40 -0.12 0.02 0.39 0.15 0.03 0.18 0.30 0.12 8 17 0.40 0.12 0.02 -0.39 -0.15 0.03 0.18 0.30 -0.12 9 17 0.40 -0.12 -0.02 0.39 -0.15 0.03 0.18 -0.30 0.12 10 17 -0.40 0.12 -0.02 -0.39 0.15 0.03 0.18 -0.30 -0.12 11 17 0.00 0.00 -0.21 0.00 0.00 -0.02 -0.39 0.17 0.00 7 8 9 A A A Frequencies -- 123.5828 143.1261 147.5078 Red. masses -- 34.7380 34.9585 34.6597 Frc consts -- 0.3126 0.4219 0.4443 IR Inten -- 0.1395 0.0000 2.3382 Atom AN X Y Z X Y Z X Y Z 1 14 -0.12 -0.02 0.00 0.00 0.00 -0.03 0.02 -0.05 0.00 2 6 0.00 0.04 0.00 0.00 0.00 0.00 0.11 0.00 0.00 3 14 0.12 -0.02 0.00 0.00 0.00 0.03 0.02 0.05 0.00 4 17 0.00 0.04 -0.01 0.56 0.00 0.00 0.51 0.00 0.00 5 17 0.00 0.04 0.01 -0.56 0.00 0.00 0.51 0.00 0.00 6 17 0.43 0.30 0.00 0.00 0.00 -0.36 -0.22 -0.22 0.00 7 17 0.27 -0.16 -0.09 0.13 -0.10 -0.05 -0.17 -0.14 -0.14 8 17 0.27 -0.16 0.09 -0.13 0.10 -0.05 -0.17 -0.14 0.14 9 17 -0.27 -0.16 0.09 -0.13 -0.10 0.05 -0.17 0.14 -0.14 10 17 -0.27 -0.16 -0.09 0.13 0.10 0.05 -0.17 0.14 0.14 11 17 -0.43 0.30 0.00 0.00 0.00 0.36 -0.22 0.22 0.00 10 11 12 A A A Frequencies -- 150.4614 157.0683 168.9272 Red. masses -- 33.8150 33.0995 32.8926 Frc consts -- 0.4510 0.4811 0.5530 IR Inten -- 4.3235 5.8205 12.8223 Atom AN X Y Z X Y Z X Y Z 1 14 0.02 0.10 0.00 0.00 0.00 -0.19 0.23 0.23 0.00 2 6 0.00 0.21 0.00 0.00 0.00 -0.24 0.16 0.00 0.00 3 14 -0.02 0.10 0.00 0.00 0.00 -0.19 0.23 -0.23 0.00 4 17 0.00 0.37 -0.09 0.00 -0.22 -0.11 0.01 0.00 0.00 5 17 0.00 0.37 0.09 0.00 0.22 -0.11 0.01 0.00 0.00 6 17 -0.12 0.01 0.00 0.00 0.00 0.42 0.20 -0.32 0.00 7 17 -0.16 -0.25 -0.26 -0.19 0.24 -0.06 -0.21 0.14 0.24 8 17 -0.16 -0.25 0.26 0.19 -0.24 -0.06 -0.21 0.14 -0.24 9 17 0.16 -0.25 0.26 -0.19 -0.24 -0.06 -0.21 -0.14 0.24 10 17 0.16 -0.25 -0.26 0.19 0.24 -0.06 -0.21 -0.14 -0.24 11 17 0.12 0.01 0.00 0.00 0.00 0.42 0.20 0.32 0.00 13 14 15 A A A Frequencies -- 194.0221 201.8643 256.6891 Red. masses -- 33.4029 33.9602 30.4319 Frc consts -- 0.7409 0.8153 1.1814 IR Inten -- 0.0000 5.1228 32.0343 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.33 0.11 0.24 0.00 -0.32 0.26 0.00 2 6 0.00 0.00 0.00 0.00 0.03 0.00 -0.31 0.00 0.00 3 14 0.00 0.00 -0.33 -0.11 0.24 0.00 -0.32 -0.26 0.00 4 17 0.24 0.00 0.00 0.00 -0.33 0.29 0.22 0.00 0.00 5 17 -0.24 0.00 0.00 0.00 -0.33 -0.29 0.22 0.00 0.00 6 17 0.00 0.00 0.24 -0.29 0.16 0.00 -0.01 0.17 0.00 7 17 0.01 0.31 -0.20 0.11 -0.02 -0.22 0.05 -0.13 0.29 8 17 -0.01 -0.31 -0.20 0.11 -0.02 0.22 0.05 -0.13 -0.29 9 17 -0.01 0.31 0.20 -0.11 -0.02 0.22 0.05 0.13 0.29 10 17 0.01 -0.31 0.20 -0.11 -0.02 -0.22 0.05 0.13 -0.29 11 17 0.00 0.00 -0.24 0.29 0.16 0.00 -0.01 -0.17 0.00 16 17 18 A A A Frequencies -- 266.8849 276.6599 330.6162 Red. masses -- 30.1786 31.3934 32.6666 Frc consts -- 1.2665 1.4157 2.1038 IR Inten -- 2.9335 1.6321 0.4940 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 -0.15 -0.32 0.08 0.00 0.06 -0.06 0.00 2 6 0.00 0.00 0.44 0.00 0.30 0.00 0.00 0.31 0.00 3 14 0.00 0.00 -0.15 0.32 0.08 0.00 -0.06 -0.06 0.00 4 17 0.00 0.38 0.31 0.00 -0.01 0.32 0.00 0.19 0.48 5 17 0.00 -0.38 0.31 0.00 -0.01 -0.32 0.00 0.19 -0.48 6 17 0.00 0.00 0.07 0.27 -0.30 0.00 -0.06 0.11 0.00 7 17 0.06 0.19 -0.17 -0.09 0.10 -0.15 -0.02 -0.15 0.24 8 17 -0.06 -0.19 -0.17 -0.09 0.10 0.15 -0.02 -0.15 -0.24 9 17 0.06 -0.19 -0.17 0.09 0.10 0.15 0.02 -0.15 -0.24 10 17 -0.06 0.19 -0.17 0.09 0.10 -0.15 0.02 -0.15 0.24 11 17 0.00 0.00 0.07 -0.27 -0.30 0.00 0.06 0.11 0.00 19 20 21 A A A Frequencies -- 421.2276 496.6654 544.0959 Red. masses -- 27.5681 27.6960 29.9231 Frc consts -- 2.8820 4.0253 5.2192 IR Inten -- 97.6156 48.2643 30.6010 Atom AN X Y Z X Y Z X Y Z 1 14 0.38 -0.18 0.00 0.49 -0.26 0.00 0.21 0.56 0.00 2 6 0.46 0.00 0.00 0.00 -0.36 0.00 0.03 0.00 0.00 3 14 0.38 0.18 0.00 -0.49 -0.26 0.00 0.21 -0.56 0.00 4 17 -0.07 0.00 0.00 0.00 0.14 0.15 0.02 0.00 0.00 5 17 -0.07 0.00 0.00 0.00 0.14 -0.15 0.02 0.00 0.00 6 17 -0.25 0.19 0.00 0.12 -0.08 0.00 -0.22 0.20 0.00 7 17 -0.03 -0.14 0.19 0.04 0.11 -0.13 0.01 0.10 -0.13 8 17 -0.03 -0.14 -0.19 0.04 0.11 0.13 0.01 0.10 0.13 9 17 -0.03 0.14 0.19 -0.04 0.11 0.13 0.01 -0.10 -0.13 10 17 -0.03 0.14 -0.19 -0.04 0.11 -0.13 0.01 -0.10 0.13 11 17 -0.25 -0.19 0.00 -0.12 -0.08 0.00 -0.22 -0.20 0.00 22 23 24 A A A Frequencies -- 545.9063 569.0918 574.2745 Red. masses -- 29.8527 29.3625 29.6210 Frc consts -- 5.2417 5.6028 5.7556 IR Inten -- 0.0000 205.3009 164.3675 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.60 0.00 0.00 0.61 0.34 0.52 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.04 0.00 3 14 0.00 0.00 -0.60 0.00 0.00 0.61 -0.34 0.52 0.00 4 17 0.03 0.00 0.00 0.00 -0.05 -0.04 0.00 -0.05 -0.06 5 17 -0.03 0.00 0.00 0.00 0.05 -0.04 0.00 -0.05 0.06 6 17 0.00 0.00 0.01 0.00 0.00 -0.02 0.20 -0.19 0.00 7 17 -0.02 -0.14 0.22 0.01 0.13 -0.20 0.00 -0.09 0.10 8 17 0.02 0.14 0.22 -0.01 -0.13 -0.20 0.00 -0.09 -0.10 9 17 0.02 -0.14 -0.22 0.01 -0.13 -0.20 0.00 -0.09 -0.10 10 17 -0.02 0.14 -0.22 -0.01 0.13 -0.20 0.00 -0.09 0.10 11 17 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.20 -0.19 0.00 25 26 27 A A A Frequencies -- 635.8769 750.4655 844.2663 Red. masses -- 13.4583 13.5860 13.4016 Frc consts -- 3.2062 4.5082 5.6281 IR Inten -- 28.1440 13.6846 103.4624 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.01 0.13 -0.12 0.00 -0.20 0.06 0.00 2 6 0.00 0.00 0.97 0.00 0.96 0.00 0.96 0.00 0.00 3 14 0.00 0.00 0.01 -0.13 -0.12 0.00 -0.20 -0.06 0.00 4 17 0.00 -0.10 -0.14 0.00 -0.09 -0.07 -0.02 0.00 0.00 5 17 0.00 0.10 -0.14 0.00 -0.09 0.07 -0.02 0.00 0.00 6 17 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 7 17 0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 8 17 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 0.01 0.01 9 17 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.01 10 17 -0.01 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 11 17 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 14 and mass 27.97693 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 14 and mass 27.97693 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Atom 9 has atomic number 17 and mass 34.96885 Atom 10 has atomic number 17 and mass 34.96885 Atom 11 has atomic number 17 and mass 34.96885 Molecular mass: 347.70468 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4391.865117083.739967260.31997 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 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) 0.01972 0.01223 0.01193 Rotational constants (GHZ): 0.41093 0.25477 0.24858 Zero-point vibrational energy 49305.7 (Joules/Mol) 11.78435 (Kcal/Mol) Warning -- explicit consideration of 24 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.73 71.66 109.49 132.81 147.55 (Kelvin) 153.57 177.81 205.93 212.23 216.48 225.99 243.05 279.15 290.44 369.32 383.99 398.05 475.68 606.05 714.59 782.83 785.44 818.80 826.25 914.88 1079.75 1214.71 Zero-point correction= 0.018780 (Hartree/Particle) Thermal correction to Energy= 0.034673 Thermal correction to Enthalpy= 0.035617 Thermal correction to Gibbs Free Energy= -0.028286 Sum of electronic and zero-point Energies= -165.575347 Sum of electronic and thermal Energies= -165.559454 Sum of electronic and thermal Enthalpies= -165.558510 Sum of electronic and thermal Free Energies= -165.622412 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.757 49.101 134.494 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.433 Rotational 0.889 2.981 33.779 Vibrational 19.980 43.140 57.283 Vibration 1 0.593 1.986 7.017 Vibration 2 0.595 1.978 4.825 Vibration 3 0.599 1.965 3.989 Vibration 4 0.602 1.955 3.611 Vibration 5 0.605 1.947 3.405 Vibration 6 0.606 1.944 3.327 Vibration 7 0.610 1.929 3.044 Vibration 8 0.616 1.910 2.762 Vibration 9 0.617 1.905 2.704 Vibration 10 0.618 1.902 2.666 Vibration 11 0.621 1.895 2.585 Vibration 12 0.625 1.881 2.447 Vibration 13 0.635 1.848 2.189 Vibration 14 0.639 1.837 2.116 Vibration 15 0.666 1.751 1.684 Vibration 16 0.672 1.734 1.616 Vibration 17 0.678 1.717 1.554 Vibration 18 0.713 1.614 1.257 Vibration 19 0.784 1.424 0.888 Vibration 20 0.852 1.257 0.667 Vibration 21 0.899 1.153 0.557 Vibration 22 0.901 1.149 0.553 Vibration 23 0.925 1.098 0.506 Vibration 24 0.931 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.102434D+14 13.010445 29.957656 Total V=0 0.445065D+22 21.648423 49.847337 Vib (Bot) 0.747125D-02 -2.126606 -4.896692 Vib (Bot) 1 0.125609D+02 1.099021 2.530588 Vib (Bot) 2 0.415054D+01 0.618104 1.423238 Vib (Bot) 3 0.270777D+01 0.432612 0.996126 Vib (Bot) 4 0.222652D+01 0.347627 0.800442 Vib (Bot) 5 0.200025D+01 0.301084 0.693272 Vib (Bot) 6 0.192019D+01 0.283345 0.652427 Vib (Bot) 7 0.165222D+01 0.218067 0.502118 Vib (Bot) 8 0.141947D+01 0.152125 0.350280 Vib (Bot) 9 0.137561D+01 0.138496 0.318899 Vib (Bot) 10 0.134747D+01 0.129519 0.298228 Vib (Bot) 11 0.128827D+01 0.110007 0.253300 Vib (Bot) 12 0.119339D+01 0.076783 0.176800 Vib (Bot) 13 0.103001D+01 0.012842 0.029569 Vib (Bot) 14 0.987063D+00 -0.005655 -0.013022 Vib (Bot) 15 0.757906D+00 -0.120384 -0.277195 Vib (Bot) 16 0.725282D+00 -0.139493 -0.321194 Vib (Bot) 17 0.696158D+00 -0.157292 -0.362179 Vib (Bot) 18 0.564931D+00 -0.248004 -0.571051 Vib (Bot) 19 0.416460D+00 -0.380426 -0.875964 Vib (Bot) 20 0.331891D+00 -0.479004 -1.102948 Vib (Bot) 21 0.290060D+00 -0.537512 -1.237667 Vib (Bot) 22 0.288600D+00 -0.539704 -1.242714 Vib (Bot) 23 0.270683D+00 -0.567539 -1.306807 Vib (Bot) 24 0.266867D+00 -0.573705 -1.321004 Vib (V=0) 0.324618D+07 6.511372 14.992988 Vib (V=0) 1 0.130708D+02 1.116304 2.570384 Vib (V=0) 2 0.468055D+01 0.670297 1.543415 Vib (V=0) 3 0.325355D+01 0.512357 1.179746 Vib (V=0) 4 0.278198D+01 0.444353 1.023161 Vib (V=0) 5 0.256179D+01 0.408544 0.940708 Vib (V=0) 6 0.248422D+01 0.395191 0.909961 Vib (V=0) 7 0.222622D+01 0.347567 0.800303 Vib (V=0) 8 0.200495D+01 0.302104 0.695620 Vib (V=0) 9 0.196366D+01 0.293067 0.674812 Vib (V=0) 10 0.193724D+01 0.287184 0.661266 Vib (V=0) 11 0.188190D+01 0.274596 0.632280 Vib (V=0) 12 0.179390D+01 0.253799 0.584393 Vib (V=0) 13 0.164495D+01 0.216154 0.497713 Vib (V=0) 14 0.160648D+01 0.205875 0.474044 Vib (V=0) 15 0.140798D+01 0.148596 0.342154 Vib (V=0) 16 0.138093D+01 0.140171 0.322756 Vib (V=0) 17 0.135711D+01 0.132615 0.305357 Vib (V=0) 18 0.125442D+01 0.098442 0.226672 Vib (V=0) 19 0.115072D+01 0.060970 0.140390 Vib (V=0) 20 0.110013D+01 0.041443 0.095425 Vib (V=0) 21 0.107804D+01 0.032636 0.075148 Vib (V=0) 22 0.107731D+01 0.032342 0.074470 Vib (V=0) 23 0.106857D+01 0.028802 0.066319 Vib (V=0) 24 0.106676D+01 0.028067 0.064627 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.254842D+09 8.406271 19.356154 Rotational 0.537997D+07 6.730780 15.498194 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000020038 -0.000032345 -0.000000321 2 6 -0.000000004 -0.000006148 -0.000001764 3 14 0.000020055 -0.000032240 0.000000358 4 17 0.000000045 0.000008115 0.000017513 5 17 -0.000000044 0.000007222 -0.000016090 6 17 -0.000012976 0.000010092 0.000000072 7 17 -0.000003406 0.000008772 -0.000005644 8 17 -0.000003548 0.000008780 0.000005557 9 17 0.000003777 0.000008971 0.000005907 10 17 0.000003161 0.000008696 -0.000005514 11 17 0.000012977 0.000010086 -0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032345 RMS 0.000011859 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. ITU= 0 Eigenvalues --- 0.00036 0.00324 0.00741 0.01118 0.01351 Eigenvalues --- 0.01485 0.02007 0.02710 0.02852 0.02898 Eigenvalues --- 0.03096 0.03552 0.04755 0.05235 0.07521 Eigenvalues --- 0.07944 0.08953 0.13392 0.18945 0.24720 Eigenvalues --- 0.25846 0.33755 0.33935 0.35983 0.36757 Eigenvalues --- 0.37243 0.42076 Angle between quadratic step and forces= 62.19 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000006 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 3.19409 -0.00002 0.00000 -0.00002 -0.00002 3.19408 Y1 -0.44104 -0.00003 0.00000 -0.00011 -0.00011 -0.44115 Z1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 1.32703 -0.00001 0.00000 -0.00009 -0.00008 1.32694 Z2 0.00002 0.00000 0.00000 -0.00002 -0.00002 -0.00001 X3 -3.19409 0.00002 0.00000 0.00002 0.00002 -3.19408 Y3 -0.44104 -0.00003 0.00000 -0.00011 -0.00011 -0.44115 Z3 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 X4 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 Y4 3.40704 0.00001 0.00000 -0.00009 -0.00008 3.40696 Z4 2.89509 0.00002 0.00000 0.00009 0.00009 2.89519 X5 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Y5 3.40703 0.00001 0.00000 -0.00010 -0.00010 3.40693 Z5 -2.89510 -0.00002 0.00000 -0.00012 -0.00012 -2.89522 X6 -6.19445 -0.00001 0.00000 -0.00004 -0.00004 -6.19449 Y6 2.27516 0.00001 0.00000 0.00002 0.00003 2.27519 Z6 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 X7 -3.50833 0.00000 0.00000 -0.00020 -0.00020 -3.50853 Y7 -2.77658 0.00001 0.00000 0.00011 0.00012 -2.77646 Z7 3.29807 -0.00001 0.00000 0.00007 0.00007 3.29814 X8 -3.50835 0.00000 0.00000 -0.00021 -0.00021 -3.50856 Y8 -2.77659 0.00001 0.00000 0.00009 0.00009 -2.77649 Z8 -3.29805 0.00001 0.00000 -0.00003 -0.00003 -3.29808 X9 3.50828 0.00000 0.00000 0.00025 0.00025 3.50853 Y9 -2.77663 0.00001 0.00000 0.00012 0.00013 -2.77650 Z9 -3.29804 0.00001 0.00000 -0.00006 -0.00006 -3.29810 X10 3.50840 0.00000 0.00000 0.00016 0.00016 3.50856 Y10 -2.77654 0.00001 0.00000 0.00008 0.00008 -2.77645 Z10 3.29808 -0.00001 0.00000 0.00003 0.00003 3.29811 X11 6.19445 0.00001 0.00000 0.00004 0.00004 6.19449 Y11 2.27516 0.00001 0.00000 0.00002 0.00003 2.27519 Z11 -0.00008 0.00000 0.00000 0.00003 0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-8.744339D-09 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP15|Freq|RB3LYP|LANL2DZ|C1Cl8Si2|SH1308|01-Nov-2010|0| |# freq b3lyp/lanl2dz pop=(nbo,full) geom=connectivity||SiCSi Frequenc y||0,1|Si,1.690241,-0.23339,-0.000001|C,-0.0000000001,0.702233,0.00000 8|Si,-1.690241,-0.23339,0.000004|Cl,0.000002,1.802929,1.532016|Cl,-0.0 00002,1.80292,-1.53202|Cl,-3.277961,1.203963,0.000004|Cl,-1.856529,-1. 469301,1.745266|Cl,-1.856539,-1.469306,-1.745252|Cl,1.856501,-1.469327 ,-1.745248|Cl,1.856567,-1.46928,1.745271|Cl,3.277961,1.203963,-0.00004 1||Version=IA32W-G09RevB.01|State=1-A|HF=-165.5941269|RMSD=3.560e-009| RMSF=1.186e-005|ZeroPoint=0.0187796|Thermal=0.0346728|Dipole=0.,0.1698 662,0.0000092|DipoleDeriv=1.7713562,-0.0146013,0.000008,-0.0550027,1.6 563088,-0.0000026,0.0000072,-0.0000012,1.5842012,-0.4993804,0.,0.00000 26,0.,-0.0951395,0.0000055,-0.0000018,0.0000032,0.4027286,1.7713565,0. 0146013,-0.0000033,0.0550028,1.656309,-0.0000033,-0.0000031,-0.0000026 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File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 14:55:31 2010.