Entering Link 1 = C:\G09W\l1.exe PID= 3408. 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-N-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; --------------- SiNSi Frequency --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Si -1.65702 0.1433 -0.00009 N 0. -0.44424 -0.00013 Si 1.65702 0.1433 -0.00008 Cl -2.68187 -0.57874 -1.74589 Cl -1.71533 2.28064 -0.00111 Cl -2.68186 -0.57637 1.7466 Cl 0. -2.30416 0.00099 Cl 2.68205 -0.57919 -1.74559 Cl 1.71533 2.28064 -0.00169 Cl 2.68169 -0.57592 1.7469 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 -1.657021 0.143299 -0.000089 2 7 0 0.000000 -0.444242 -0.000126 3 14 0 1.657021 0.143299 -0.000080 4 17 0 -2.681868 -0.578735 -1.745893 5 17 0 -1.715325 2.280637 -0.001109 6 17 0 -2.681864 -0.576373 1.746596 7 17 0 0.000000 -2.304157 0.000988 8 17 0 2.682045 -0.579186 -1.745592 9 17 0 1.715326 2.280637 -0.001694 10 17 0 2.681686 -0.575922 1.746896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Si 0.000000 2 N 1.758102 0.000000 3 Si 3.314042 1.758102 0.000000 4 Cl 2.149297 3.202844 4.732352 0.000000 5 Cl 2.138133 3.219830 3.992610 3.486328 0.000000 6 Cl 2.149218 3.203263 4.732307 3.492490 3.485854 7 Cl 2.955632 1.859915 2.955632 3.636082 4.895169 8 Cl 4.732469 3.202847 2.149295 5.363913 5.527990 9 Cl 3.992611 3.219831 2.138134 5.527527 3.430651 10 Cl 4.732189 3.203259 2.149219 6.400570 5.527129 6 7 8 9 10 6 Cl 0.000000 7 Cl 3.636589 0.000000 8 Cl 6.400539 3.635854 0.000000 9 Cl 5.527595 4.895170 3.486304 0.000000 10 Cl 5.363550 3.636816 3.492490 3.485878 0.000000 Stoichiometry Cl7NSi2 Framework group C1[X(Cl7NSi2)] Deg. of freedom 24 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 -1.657021 0.143299 -0.000089 2 7 0 0.000000 -0.444242 -0.000126 3 14 0 1.657021 0.143299 -0.000080 4 17 0 -2.681868 -0.578735 -1.745893 5 17 0 -1.715325 2.280637 -0.001109 6 17 0 -2.681864 -0.576373 1.746596 7 17 0 0.000000 -2.304157 0.000988 8 17 0 2.682045 -0.579186 -1.745592 9 17 0 1.715326 2.280637 -0.001694 10 17 0 2.681686 -0.575922 1.746896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4923204 0.2820216 0.2571318 Standard basis: LANL2DZ (5D, 7F) There are 81 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. 81 basis functions, 133 primitive gaussians, 81 cartesian basis functions 32 alpha electrons 32 beta electrons nuclear repulsion energy 281.0582725257 Hartrees. NAtoms= 10 NActive= 10 NUniq= 10 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 81 RedAO= T NBF= 81 NBsUse= 81 1.00D-06 NBFU= 81 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 8.85D-02 ExpMax= 5.91D+03 ExpMxC= 2.05D+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) 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) 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=6532327. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -167.301417136 A.U. after 14 cycles Convg = 0.3559D-08 -V/T = 2.7217 Range of M.O.s used for correlation: 1 81 NBasis= 81 NAE= 32 NBE= 32 NFC= 0 NFV= 0 NROrb= 81 NOA= 32 NOB= 32 NVA= 49 NVB= 49 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2216. LDataN: DoStor=T MaxTD1= 4 Len= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=6318093. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=5. 30 vectors produced by pass 0 Test12= 4.75D-15 3.03D-09 XBig12= 1.48D+02 5.19D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 4.75D-15 3.03D-09 XBig12= 1.49D+01 7.07D-01. 30 vectors produced by pass 2 Test12= 4.75D-15 3.03D-09 XBig12= 9.78D-02 8.12D-02. 30 vectors produced by pass 3 Test12= 4.75D-15 3.03D-09 XBig12= 4.54D-04 4.63D-03. 30 vectors produced by pass 4 Test12= 4.75D-15 3.03D-09 XBig12= 1.11D-06 2.12D-04. 24 vectors produced by pass 5 Test12= 4.75D-15 3.03D-09 XBig12= 2.04D-09 1.78D-05. 7 vectors produced by pass 6 Test12= 4.75D-15 3.03D-09 XBig12= 3.15D-12 4.90D-07. 3 vectors produced by pass 7 Test12= 4.75D-15 3.03D-09 XBig12= 2.23D-15 9.97D-09. Inverted reduced A of dimension 184 with in-core refinement. Isotropic polarizability for W= 0.000000 103.13 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.44994 -0.98921 -0.89885 -0.89642 -0.86577 Alpha occ. eigenvalues -- -0.86333 -0.85908 -0.85872 -0.82031 -0.63895 Alpha occ. eigenvalues -- -0.55832 -0.51399 -0.50747 -0.48412 -0.45743 Alpha occ. eigenvalues -- -0.45551 -0.45177 -0.42020 -0.40213 -0.38967 Alpha occ. eigenvalues -- -0.38264 -0.38136 -0.38000 -0.37637 -0.37388 Alpha occ. eigenvalues -- -0.37230 -0.36320 -0.36081 -0.35756 -0.35595 Alpha occ. eigenvalues -- -0.35387 -0.33158 Alpha virt. eigenvalues -- -0.15981 -0.11492 -0.09644 -0.02941 -0.02704 Alpha virt. eigenvalues -- -0.02601 -0.00077 0.02062 0.06190 0.21469 Alpha virt. eigenvalues -- 0.24996 0.29961 0.30267 0.32293 0.35817 Alpha virt. eigenvalues -- 0.46682 0.47417 0.61070 0.62587 0.62870 Alpha virt. eigenvalues -- 0.62984 0.63956 0.65627 0.67393 0.68112 Alpha virt. eigenvalues -- 0.68458 0.70128 0.70446 0.70646 0.72027 Alpha virt. eigenvalues -- 0.73135 0.74486 0.76764 0.77265 0.78354 Alpha virt. eigenvalues -- 0.79316 0.79460 0.83396 0.86485 1.17262 Alpha virt. eigenvalues -- 4.16582 6.15315 6.33169 6.60792 7.35827 Alpha virt. eigenvalues -- 7.52755 8.51965 12.15746 13.39026 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.44994 -0.98921 -0.89885 -0.89642 -0.86577 1 1 Si 1S -0.00002 0.09425 0.13192 0.10695 -0.02330 2 2S 0.00174 0.02450 0.08658 0.05887 -0.01118 3 3PX 0.00034 0.04809 -0.03334 -0.03070 0.04391 4 3PY -0.00011 -0.02228 0.01617 0.03961 0.06918 5 3PZ 0.00000 0.00000 0.00003 0.00002 -0.00014 6 4PX 0.00083 -0.02079 0.02712 0.00539 -0.00113 7 4PY -0.00043 0.01743 -0.01024 -0.01510 -0.00584 8 4PZ 0.00000 -0.00001 0.00000 0.00000 0.00001 9 2 N 1S 0.99817 -0.17589 0.00000 0.01886 -0.01560 10 2S 0.01083 0.34532 0.00000 -0.02849 0.02935 11 3S -0.00749 0.38557 0.00000 -0.07503 0.04327 12 4PX 0.00000 0.00000 -0.05123 0.00000 0.00000 13 4PY -0.00045 -0.05259 0.00000 0.05962 0.00669 14 4PZ 0.00000 0.00009 0.00000 -0.00003 -0.00002 15 5PX 0.00000 0.00000 0.01265 0.00000 0.00000 16 5PY 0.00025 -0.02531 0.00000 0.01242 -0.01160 17 5PZ 0.00000 0.00005 0.00000 -0.00001 0.00001 18 3 Si 1S -0.00002 0.09425 -0.13192 0.10695 -0.02330 19 2S 0.00174 0.02450 -0.08658 0.05887 -0.01118 20 3PX -0.00034 -0.04809 -0.03334 0.03070 -0.04391 21 3PY -0.00011 -0.02228 -0.01617 0.03961 0.06918 22 3PZ 0.00000 0.00000 -0.00002 0.00001 -0.00016 23 4PX -0.00083 0.02079 0.02712 -0.00539 0.00113 24 4PY -0.00043 0.01743 0.01023 -0.01510 -0.00584 25 4PZ 0.00000 -0.00001 0.00000 0.00001 0.00002 26 4 Cl 1S 0.00008 0.04113 0.19763 0.15536 -0.21896 27 2S -0.00032 0.02136 0.12601 0.09619 -0.15302 28 3PX 0.00004 0.00792 0.02049 0.01473 -0.01580 29 3PY -0.00003 0.00393 0.01496 0.01297 -0.00900 30 3PZ 0.00000 0.01088 0.03525 0.02760 -0.03066 31 4PX -0.00026 0.00727 0.00747 0.00662 -0.01388 32 4PY 0.00006 -0.00276 0.01027 0.00963 -0.00786 33 4PZ -0.00012 0.00381 0.02106 0.01422 -0.02430 34 5 Cl 1S 0.00009 0.03934 0.24101 0.28024 0.26603 35 2S -0.00027 0.01522 0.15830 0.19067 0.19266 36 3PX 0.00006 0.00124 0.00005 0.00323 0.00591 37 3PY -0.00004 -0.01257 -0.05080 -0.05516 -0.03790 38 3PZ 0.00000 0.00001 0.00003 0.00003 0.00001 39 4PX -0.00025 0.00670 -0.00209 0.00242 0.00652 40 4PY 0.00022 -0.00477 -0.03251 -0.03890 -0.03659 41 4PZ 0.00000 0.00000 0.00002 0.00002 0.00001 42 6 Cl 1S 0.00008 0.04113 0.19783 0.15556 -0.21967 43 2S -0.00032 0.02136 0.12615 0.09634 -0.15352 44 3PX 0.00004 0.00792 0.02051 0.01475 -0.01585 45 3PY -0.00003 0.00391 0.01492 0.01295 -0.00900 46 3PZ 0.00000 -0.01088 -0.03530 -0.02765 0.03075 47 4PX -0.00026 0.00727 0.00749 0.00664 -0.01393 48 4PY 0.00006 -0.00276 0.01026 0.00963 -0.00786 49 4PZ 0.00012 -0.00381 -0.02110 -0.01426 0.02439 50 7 Cl 1S 0.00011 0.30026 0.00000 -0.18900 0.02673 51 2S 0.00044 0.17046 0.00000 -0.13269 0.00921 52 3PX 0.00000 0.00000 -0.00883 0.00000 0.00000 53 3PY 0.00019 0.08930 0.00000 -0.02903 0.00476 54 3PZ 0.00000 -0.00005 0.00000 0.00002 0.00000 55 4PX 0.00000 0.00000 0.00367 0.00000 0.00000 56 4PY 0.00052 0.03161 0.00000 -0.02117 -0.00319 57 4PZ 0.00000 -0.00001 0.00000 0.00001 -0.00001 58 8 Cl 1S 0.00008 0.04113 -0.19764 0.15536 -0.21897 59 2S -0.00032 0.02137 -0.12601 0.09619 -0.15302 60 3PX -0.00004 -0.00792 0.02049 -0.01473 0.01580 61 3PY -0.00003 0.00393 -0.01497 0.01298 -0.00901 62 3PZ 0.00000 0.01088 -0.03524 0.02760 -0.03065 63 4PX 0.00026 -0.00727 0.00747 -0.00662 0.01389 64 4PY 0.00006 -0.00276 -0.01028 0.00964 -0.00786 65 4PZ -0.00012 0.00381 -0.02106 0.01422 -0.02430 66 9 Cl 1S 0.00009 0.03934 -0.24101 0.28024 0.26603 67 2S -0.00027 0.01522 -0.15830 0.19067 0.19266 68 3PX -0.00006 -0.00124 0.00005 -0.00323 -0.00591 69 3PY -0.00004 -0.01257 0.05080 -0.05516 -0.03790 70 3PZ 0.00000 0.00001 -0.00004 0.00004 0.00002 71 4PX 0.00025 -0.00670 -0.00209 -0.00242 -0.00652 72 4PY 0.00022 -0.00477 0.03251 -0.03890 -0.03659 73 4PZ 0.00000 0.00000 -0.00003 0.00003 0.00002 74 10 Cl 1S 0.00008 0.04112 -0.19782 0.15557 -0.21966 75 2S -0.00032 0.02136 -0.12614 0.09634 -0.15352 76 3PX -0.00004 -0.00792 0.02050 -0.01475 0.01585 77 3PY -0.00003 0.00391 -0.01491 0.01294 -0.00899 78 3PZ 0.00000 -0.01088 0.03530 -0.02765 0.03075 79 4PX 0.00026 -0.00727 0.00748 -0.00664 0.01393 80 4PY 0.00006 -0.00276 -0.01025 0.00962 -0.00785 81 4PZ 0.00012 -0.00381 0.02110 -0.01426 0.02439 6 7 8 9 10 O O O O O Eigenvalues -- -0.86333 -0.85908 -0.85872 -0.82031 -0.63895 1 1 Si 1S 0.01304 0.00006 0.00006 -0.05493 -0.22771 2 2S 0.01989 0.00004 0.00007 -0.01803 -0.14270 3 3PX -0.02482 -0.00006 -0.00002 -0.07732 -0.07678 4 3PY -0.08040 -0.00012 -0.00014 0.02040 0.04697 5 3PZ 0.00013 -0.08112 -0.08238 -0.00001 -0.00001 6 4PX 0.01217 0.00000 0.00002 0.01270 -0.00713 7 4PY 0.01882 0.00000 0.00003 -0.00478 0.00683 8 4PZ -0.00004 0.00686 0.02091 0.00000 -0.00002 9 2 N 1S 0.00000 0.00002 -0.00001 0.13177 0.00000 10 2S 0.00000 -0.00003 0.00001 -0.27014 0.00000 11 3S 0.00000 -0.00007 0.00001 -0.32881 0.00000 12 4PX -0.01465 0.00000 -0.00005 0.00000 0.41708 13 4PY 0.00000 0.00002 0.00001 -0.12632 0.00000 14 4PZ 0.00000 -0.01647 0.00000 0.00001 0.00000 15 5PX 0.01081 0.00000 0.00003 0.00000 0.17572 16 5PY 0.00000 0.00002 0.00000 -0.03992 0.00000 17 5PZ 0.00000 0.00050 0.00000 0.00000 0.00000 18 3 Si 1S -0.01304 0.00006 -0.00006 -0.05493 0.22771 19 2S -0.01989 0.00004 -0.00007 -0.01803 0.14270 20 3PX -0.02482 0.00006 -0.00004 0.07732 -0.07678 21 3PY 0.08040 -0.00015 0.00016 0.02040 -0.04697 22 3PZ -0.00016 -0.08113 0.08237 0.00000 0.00001 23 4PX 0.01217 0.00000 0.00003 -0.01270 -0.00713 24 4PY -0.01882 0.00001 -0.00003 -0.00478 -0.00683 25 4PZ 0.00004 0.00686 -0.02091 0.00000 0.00003 26 4 Cl 1S 0.18408 0.29172 0.29235 0.05260 0.10936 27 2S 0.13149 0.20807 0.21358 0.04197 0.10689 28 3PX 0.01386 0.02279 0.02245 -0.00045 -0.03484 29 3PY 0.00672 0.01567 0.01534 0.00138 -0.00977 30 3PZ 0.02481 0.03398 0.03395 0.00382 -0.04053 31 4PX 0.01073 0.02020 0.02209 -0.00101 -0.01807 32 4PY 0.00401 0.01347 0.01529 0.00239 -0.00313 33 4PZ 0.02258 0.03034 0.03167 0.00593 -0.01968 34 5 Cl 1S -0.32053 -0.00021 -0.00026 0.09557 0.08861 35 2S -0.23650 -0.00015 -0.00020 0.07386 0.08606 36 3PX -0.00256 0.00000 0.00000 -0.00352 -0.00893 37 3PY 0.04779 0.00002 0.00003 -0.00599 0.04514 38 3PZ -0.00002 -0.00446 -0.00379 0.00000 -0.00002 39 4PX -0.00292 -0.00001 0.00000 -0.00565 -0.00668 40 4PY 0.04698 0.00003 0.00004 -0.00952 0.02636 41 4PZ -0.00002 -0.00314 -0.00566 0.00001 -0.00001 42 6 Cl 1S 0.18468 -0.29109 -0.29183 0.05253 0.10933 43 2S 0.13193 -0.20764 -0.21323 0.04193 0.10688 44 3PX 0.01391 -0.02275 -0.02241 -0.00045 -0.03484 45 3PY 0.00672 -0.01559 -0.01527 0.00137 -0.00971 46 3PZ -0.02489 0.03391 0.03390 -0.00382 0.04054 47 4PX 0.01078 -0.02016 -0.02207 -0.00101 -0.01806 48 4PY 0.00401 -0.01340 -0.01524 0.00238 -0.00310 49 4PZ -0.02266 0.03029 0.03163 -0.00592 0.01969 50 7 Cl 1S 0.00000 -0.00015 -0.00001 0.46658 0.00000 51 2S 0.00000 -0.00009 -0.00001 0.33927 0.00000 52 3PX -0.00424 0.00000 -0.00001 0.00000 0.07342 53 3PY 0.00000 -0.00002 0.00000 -0.00698 0.00000 54 3PZ 0.00000 -0.00293 0.00000 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-0.10933 75 2S -0.13194 -0.20767 0.21320 0.04194 -0.10687 76 3PX 0.01391 0.02275 -0.02240 0.00045 -0.03483 77 3PY -0.00671 -0.01558 0.01526 0.00137 0.00970 78 3PZ 0.02489 0.03392 -0.03390 -0.00382 -0.04055 79 4PX 0.01078 0.02016 -0.02207 0.00101 -0.01805 80 4PY -0.00401 -0.01340 0.01523 0.00238 0.00309 81 4PZ 0.02266 0.03030 -0.03163 -0.00592 -0.01969 11 12 13 14 15 O O O O O Eigenvalues -- -0.55832 -0.51399 -0.50747 -0.48412 -0.45743 1 1 Si 1S 0.21142 -0.08407 0.11378 -0.00003 0.00009 2 2S 0.20468 -0.11482 0.20427 -0.00005 0.01770 3 3PX -0.03707 0.15307 -0.16958 0.00006 -0.13996 4 3PY 0.06939 0.06071 0.11848 0.00010 -0.18416 5 3PZ 0.00000 -0.00009 0.00003 0.21191 0.00066 6 4PX -0.01383 0.04325 0.00574 0.00004 -0.04079 7 4PY -0.01462 0.00828 0.03360 0.00003 -0.05608 8 4PZ 0.00002 0.00000 -0.00002 0.06587 0.00017 9 2 N 1S 0.04415 -0.02096 0.00000 0.00001 0.00000 10 2S -0.08149 0.05190 0.00000 -0.00003 0.00000 11 3S -0.19353 0.05382 0.00000 0.00000 0.00000 12 4PX 0.00000 0.00000 0.29749 0.00000 0.11007 13 4PY 0.23220 0.35802 0.00000 0.00019 0.00000 14 4PZ -0.00008 -0.00020 0.00000 0.33556 0.00001 15 5PX 0.00000 0.00000 0.18371 0.00000 0.05252 16 5PY 0.12305 0.20224 0.00000 0.00009 0.00000 17 5PZ -0.00005 -0.00013 0.00000 0.16561 0.00000 18 3 Si 1S 0.21142 -0.08407 -0.11378 -0.00003 -0.00009 19 2S 0.20468 -0.11482 -0.20427 -0.00005 -0.01770 20 3PX 0.03707 -0.15307 -0.16958 -0.00005 -0.13996 21 3PY 0.06939 0.06071 -0.11848 0.00010 0.18416 22 3PZ 0.00000 -0.00009 -0.00003 0.21191 -0.00065 23 4PX 0.01383 -0.04325 0.00574 -0.00004 -0.04079 24 4PY -0.01462 0.00828 -0.03360 0.00003 0.05608 25 4PZ 0.00002 0.00000 0.00002 0.06587 -0.00016 26 4 Cl 1S -0.09123 0.08010 -0.06452 0.07971 -0.05810 27 2S -0.10654 0.09148 -0.07520 0.08715 -0.06426 28 3PX 0.03502 -0.03410 0.01116 -0.10452 0.03519 29 3PY 0.04008 -0.03006 0.06990 -0.05724 -0.00811 30 3PZ 0.07391 -0.10886 0.08843 -0.09252 0.15760 31 4PX 0.02160 -0.02594 -0.00123 -0.09026 0.02869 32 4PY 0.03130 -0.02078 0.05686 -0.04394 -0.00997 33 4PZ 0.04625 -0.08150 0.07079 -0.07348 0.14179 34 5 Cl 1S -0.12707 0.00457 -0.10872 0.00002 0.07614 35 2S -0.12751 0.01565 -0.12984 0.00002 0.07990 36 3PX 0.00219 0.05766 -0.02887 0.00003 -0.05115 37 3PY -0.13465 0.01615 -0.17045 0.00007 0.20312 38 3PZ 0.00007 -0.00002 0.00010 0.07010 0.00013 39 4PX 0.00242 0.05162 -0.02486 0.00003 -0.04689 40 4PY -0.09892 0.01098 -0.12506 0.00007 0.18175 41 4PZ 0.00005 -0.00002 0.00008 0.06147 0.00013 42 6 Cl 1S -0.09127 0.08013 -0.06461 -0.07966 -0.05848 43 2S -0.10658 0.09151 -0.07529 -0.08709 -0.06466 44 3PX 0.03506 -0.03413 0.01125 0.10452 0.03578 45 3PY 0.04000 -0.02995 0.06985 0.05708 -0.00789 46 3PZ -0.07400 0.10895 -0.08863 -0.09254 -0.15826 47 4PX 0.02163 -0.02597 -0.00116 0.09026 0.02922 48 4PY 0.03126 -0.02070 0.05682 0.04381 -0.00976 49 4PZ -0.04631 0.08157 -0.07094 -0.07349 -0.14239 50 7 Cl 1S 0.11787 0.12172 0.00000 0.00000 0.00000 51 2S 0.13202 0.17195 0.00000 -0.00001 0.00000 52 3PX 0.00000 0.00000 0.10618 0.00000 -0.05643 53 3PY -0.18335 -0.25927 0.00000 0.00008 0.00000 54 3PZ 0.00013 0.00015 0.00000 0.14474 0.00000 55 4PX 0.00000 0.00000 0.10234 0.00000 -0.05860 56 4PY -0.12340 -0.16717 0.00000 0.00006 0.00000 57 4PZ 0.00008 0.00008 0.00000 0.12035 0.00000 58 8 Cl 1S -0.09122 0.08011 0.06451 0.07969 0.05813 59 2S -0.10654 0.09150 0.07519 0.08714 0.06429 60 3PX -0.03503 0.03412 0.01116 0.10452 0.03525 61 3PY 0.04009 -0.03010 -0.06992 -0.05727 0.00804 62 3PZ 0.07390 -0.10886 -0.08841 -0.09247 -0.15763 63 4PX -0.02161 0.02596 -0.00123 0.09026 0.02874 64 4PY 0.03131 -0.02081 -0.05688 -0.04396 0.00991 65 4PZ 0.04624 -0.08150 -0.07077 -0.07343 -0.14183 66 9 Cl 1S -0.12707 0.00457 0.10872 0.00004 -0.07614 67 2S -0.12751 0.01565 0.12984 0.00005 -0.07990 68 3PX -0.00219 -0.05766 -0.02887 -0.00002 -0.05115 69 3PY -0.13465 0.01615 0.17045 0.00014 -0.20312 70 3PZ 0.00011 -0.00002 -0.00016 0.07010 -0.00005 71 4PX -0.00242 -0.05162 -0.02486 -0.00001 -0.04689 72 4PY -0.09892 0.01098 0.12506 0.00013 -0.18175 73 4PZ 0.00008 -0.00002 -0.00012 0.06147 -0.00005 74 10 Cl 1S -0.09127 0.08012 0.06461 -0.07967 0.05846 75 2S -0.10659 0.09150 0.07530 -0.08711 0.06463 76 3PX -0.03506 0.03411 0.01125 -0.10452 0.03573 77 3PY 0.03998 -0.02991 -0.06982 0.05705 0.00795 78 3PZ -0.07402 0.10895 0.08865 -0.09259 0.15822 79 4PX -0.02163 0.02595 -0.00116 -0.09026 0.02917 80 4PY 0.03125 -0.02067 -0.05680 0.04378 0.00982 81 4PZ -0.04633 0.08157 0.07096 -0.07354 0.14236 16 17 18 19 20 O O O O O Eigenvalues -- -0.45551 -0.45177 -0.42020 -0.40213 -0.38967 1 1 Si 1S -0.00003 0.01773 0.00001 0.02325 0.03482 2 2S -0.00012 0.00800 0.00001 0.03906 0.06071 3 3PX 0.00040 -0.01584 -0.00001 0.03562 0.05402 4 3PY 0.00058 -0.20383 -0.00002 -0.01224 -0.06636 5 3PZ 0.23176 0.00015 -0.09221 0.00001 0.00002 6 4PX 0.00013 -0.00723 -0.00001 0.11642 0.07178 7 4PY 0.00017 -0.07001 -0.00004 -0.03051 0.09421 8 4PZ 0.06061 0.00004 -0.04315 0.00000 -0.00004 9 2 N 1S 0.00000 -0.00282 0.00002 0.03988 0.00000 10 2S 0.00000 0.01562 -0.00006 -0.06023 0.00000 11 3S 0.00001 -0.01896 -0.00006 -0.28708 0.00000 12 4PX -0.00034 0.00000 0.00001 0.00000 -0.12409 13 4PY -0.00005 0.16502 0.00010 -0.09936 0.00000 14 4PZ 0.00000 -0.00005 0.27490 0.00002 0.00004 15 5PX -0.00021 0.00000 0.00000 0.00000 -0.00811 16 5PY -0.00004 0.12502 0.00008 -0.05305 0.00000 17 5PZ 0.00000 -0.00004 0.20143 0.00000 0.00000 18 3 Si 1S 0.00002 0.01773 0.00001 0.02325 -0.03482 19 2S 0.00011 0.00800 0.00002 0.03906 -0.06071 20 3PX 0.00039 0.01585 0.00001 -0.03562 0.05402 21 3PY -0.00046 -0.20383 -0.00003 -0.01224 0.06636 22 3PZ -0.23176 0.00001 -0.09221 -0.00001 -0.00005 23 4PX 0.00012 0.00723 0.00001 -0.11642 0.07178 24 4PY -0.00013 -0.07001 -0.00005 -0.03051 -0.09421 25 4PZ -0.06061 0.00001 -0.04315 0.00003 0.00012 26 4 Cl 1S 0.08157 -0.03810 -0.02797 -0.00266 -0.00005 27 2S 0.08542 -0.04220 -0.03642 0.00992 0.01575 28 3PX -0.12766 0.04923 0.02978 0.09433 0.06300 29 3PY -0.09704 -0.03543 0.10803 -0.05961 0.09833 30 3PZ -0.13974 0.11152 0.09066 -0.00147 -0.02429 31 4PX -0.11419 0.04296 0.01592 0.08378 0.06155 32 4PY -0.09012 -0.03169 0.11327 -0.05583 0.09946 33 4PZ -0.12592 0.10212 0.08754 0.01140 -0.01245 34 5 Cl 1S -0.00017 0.08294 -0.00001 -0.02007 0.01451 35 2S -0.00018 0.09433 0.00000 -0.00598 -0.03351 36 3PX 0.00014 0.00954 -0.00002 0.31000 0.02588 37 3PY -0.00044 0.24540 -0.00012 -0.03610 0.12850 38 3PZ 0.09817 -0.00011 -0.10223 -0.00004 -0.00003 39 4PX 0.00012 0.01659 -0.00002 0.30811 0.01601 40 4PY -0.00040 0.22476 -0.00012 -0.04369 0.15841 41 4PZ 0.09289 -0.00011 -0.10395 -0.00004 -0.00004 42 6 Cl 1S -0.08125 -0.03812 0.02799 -0.00265 -0.00005 43 2S -0.08504 -0.04221 0.03643 0.00993 0.01573 44 3PX 0.12753 0.04928 -0.02988 0.09439 0.06312 45 3PY 0.09685 -0.03560 -0.10794 -0.05970 0.09823 46 3PZ -0.13899 -0.11154 0.09083 0.00158 0.02422 47 4PX 0.11410 0.04302 -0.01602 0.08386 0.06167 48 4PY 0.08997 -0.03185 -0.11318 -0.05595 0.09933 49 4PZ -0.12525 -0.10213 0.08771 -0.01130 0.01238 50 7 Cl 1S -0.00001 0.02623 -0.00001 -0.01846 0.00000 51 2S -0.00002 0.05888 -0.00003 -0.03673 0.00000 52 3PX 0.00007 0.00000 -0.00001 0.00000 0.44077 53 3PY 0.00005 -0.16880 0.00026 0.09937 0.00000 54 3PZ 0.00000 0.00015 0.34354 -0.00010 0.00005 55 4PX 0.00007 0.00000 -0.00002 0.00000 0.43065 56 4PY 0.00003 -0.11666 0.00023 0.08980 0.00000 57 4PZ 0.00000 0.00011 0.32400 -0.00009 0.00005 58 8 Cl 1S -0.08154 -0.03817 -0.02797 -0.00266 0.00004 59 2S -0.08538 -0.04227 -0.03642 0.00992 -0.01574 60 3PX -0.12763 -0.04935 -0.02978 -0.09435 0.06293 61 3PY 0.09710 -0.03531 0.10806 -0.05962 -0.09839 62 3PZ 0.13959 0.11165 0.09061 -0.00145 0.02440 63 4PX -0.11417 -0.04307 -0.01591 -0.08381 0.06146 64 4PY 0.09018 -0.03159 0.11330 -0.05583 -0.09952 65 4PZ 0.12578 0.10223 0.08749 0.01144 0.01257 66 9 Cl 1S 0.00010 0.08294 -0.00002 -0.02007 -0.01451 67 2S 0.00010 0.09433 -0.00001 -0.00598 0.03351 68 3PX 0.00015 -0.00954 0.00002 -0.31000 0.02588 69 3PY 0.00020 0.24540 -0.00018 -0.03610 -0.12850 70 3PZ -0.09817 -0.00026 -0.10223 0.00003 0.00024 71 4PX 0.00014 -0.01659 0.00002 -0.30811 0.01601 72 4PY 0.00018 0.22476 -0.00019 -0.04369 -0.15841 73 4PZ -0.09289 -0.00025 -0.10395 0.00003 0.00027 74 10 Cl 1S 0.08129 -0.03805 0.02799 -0.00265 0.00006 75 2S 0.08508 -0.04214 0.03643 0.00993 -0.01574 76 3PX 0.12756 -0.04916 0.02988 -0.09437 0.06319 77 3PY -0.09679 -0.03571 -0.10791 -0.05969 -0.09817 78 3PZ 0.13913 -0.11141 0.09088 0.00161 -0.02412 79 4PX 0.11412 -0.04291 0.01603 -0.08383 0.06175 80 4PY -0.08992 -0.03195 -0.11316 -0.05594 -0.09926 81 4PZ 0.12539 -0.10202 0.08777 -0.01127 -0.01227 21 22 23 24 25 O O O O O Eigenvalues -- -0.38264 -0.38136 -0.38000 -0.37637 -0.37388 1 1 Si 1S 0.00002 -0.01536 -0.00005 0.00814 0.01821 2 2S 0.00011 -0.04142 -0.00056 0.17391 0.03173 3 3PX 0.00004 -0.03321 -0.00014 0.01373 0.05324 4 3PY -0.00006 0.01716 0.00000 -0.00897 -0.00441 5 3PZ -0.04103 -0.00001 -0.02894 -0.00008 -0.00002 6 4PX 0.00014 -0.08529 -0.00052 0.21020 -0.03334 7 4PY 0.00009 -0.02126 0.00042 -0.10178 -0.06746 8 4PZ 0.10783 0.00007 0.08290 0.00024 0.00012 9 2 N 1S 0.00003 -0.01583 -0.00001 0.00000 0.00000 10 2S -0.00005 0.02141 0.00001 0.00000 0.00000 11 3S -0.00015 0.13076 0.00006 0.00000 0.00000 12 4PX 0.00008 0.00000 -0.00033 0.18275 -0.10525 13 4PY 0.00004 -0.00197 -0.00001 0.00000 0.00000 14 4PZ 0.07182 0.00010 0.00000 -0.00004 0.00001 15 5PX 0.00009 0.00000 -0.00079 0.28992 -0.00447 16 5PY -0.00017 0.10524 0.00009 0.00000 0.00000 17 5PZ -0.01210 -0.00007 0.00000 -0.00001 0.00003 18 3 Si 1S 0.00003 -0.01536 0.00003 -0.00814 -0.01821 19 2S 0.00003 -0.04142 0.00050 -0.17391 -0.03173 20 3PX -0.00004 0.03321 -0.00010 0.01373 0.05324 21 3PY -0.00010 0.01716 0.00004 0.00897 0.00441 22 3PZ -0.04102 -0.00008 0.02894 0.00010 0.00004 23 4PX -0.00009 0.08529 -0.00041 0.21020 -0.03334 24 4PY 0.00027 -0.02126 -0.00053 0.10178 0.06746 25 4PZ 0.10783 0.00024 -0.08290 -0.00031 -0.00018 26 4 Cl 1S -0.00942 0.00255 -0.00614 -0.00404 0.00383 27 2S 0.02821 -0.01106 0.02259 -0.00029 -0.01821 28 3PX 0.06693 -0.21540 0.09015 0.18578 -0.15235 29 3PY -0.04670 -0.05468 -0.10830 -0.11876 -0.12834 30 3PZ 0.13184 0.10622 0.10021 0.00463 0.09088 31 4PX 0.08859 -0.22281 0.11214 0.16646 -0.16881 32 4PY -0.04141 -0.06446 -0.11198 -0.10604 -0.13044 33 4PZ 0.15017 0.10415 0.11461 0.01135 0.08326 34 5 Cl 1S 0.00000 -0.00680 -0.00002 0.00525 0.00469 35 2S -0.00003 0.01141 -0.00009 0.02453 0.02316 36 3PX 0.00005 0.11054 -0.00046 0.19424 0.13074 37 3PY 0.00019 -0.03405 0.00030 -0.04732 -0.03164 38 3PZ 0.29825 0.00020 0.28324 0.00073 0.00038 39 4PX 0.00001 0.13966 -0.00040 0.17537 0.14352 40 4PY 0.00021 -0.04635 0.00034 -0.05957 -0.04327 41 4PZ 0.30091 0.00022 0.28850 0.00074 0.00039 42 6 Cl 1S 0.00939 0.00256 0.00615 -0.00400 0.00384 43 2S -0.02820 -0.01110 -0.02253 -0.00039 -0.01826 44 3PX -0.06638 -0.21562 -0.09098 0.18561 -0.15264 45 3PY 0.04713 -0.05478 0.10933 -0.11851 -0.12829 46 3PZ 0.13201 -0.10616 0.10012 -0.00380 -0.09065 47 4PX -0.08803 -0.22306 -0.11282 0.16619 -0.16916 48 4PY 0.04190 -0.06457 0.11295 -0.10579 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3PY 0.00039 -0.03405 -0.00048 0.04732 0.03164 70 3PZ 0.29825 0.00071 -0.28325 -0.00089 -0.00055 71 4PX 0.00018 -0.13966 -0.00066 0.17537 0.14352 72 4PY 0.00045 -0.04635 -0.00056 0.05957 0.04327 73 4PZ 0.30091 0.00073 -0.28850 -0.00091 -0.00056 74 10 Cl 1S 0.00940 0.00257 -0.00615 0.00400 -0.00384 75 2S -0.02818 -0.01114 0.02251 0.00041 0.01827 76 3PX 0.06635 0.21578 -0.09063 0.18558 -0.15265 77 3PY 0.04734 -0.05464 -0.10953 0.11848 0.12831 78 3PZ 0.13208 -0.10594 -0.10029 0.00369 0.09054 79 4PX 0.08798 0.22327 -0.11245 0.16614 -0.16918 80 4PY 0.04210 -0.06442 -0.11318 0.10576 0.13039 81 4PZ 0.15039 -0.10381 -0.11467 0.01033 0.08288 26 27 28 29 30 O O O O O Eigenvalues -- -0.37230 -0.36320 -0.36081 -0.35756 -0.35595 1 1 Si 1S -0.00699 0.00000 0.00001 0.00001 -0.00001 2 2S -0.00879 0.00008 0.00000 0.00000 -0.00003 3 3PX -0.02815 0.00000 0.00002 0.00001 -0.00002 4 3PY -0.00901 -0.00001 0.00000 -0.00001 0.00002 5 3PZ 0.00001 0.00941 0.00060 0.00035 0.00075 6 4PX -0.00888 0.00019 0.00004 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-0.00034 27 2S 0.01493 -0.02413 -0.01518 0.00576 -0.00615 28 3PX -0.04015 0.18429 0.20033 -0.00588 0.08101 29 3PY 0.23566 -0.11983 -0.07698 -0.21201 0.18272 30 3PZ -0.01206 -0.13649 -0.13977 0.11990 -0.13800 31 4PX -0.03019 0.17992 0.19860 -0.00178 0.07933 32 4PY 0.23175 -0.13589 -0.08717 -0.21619 0.18484 33 4PZ 0.00010 -0.15036 -0.15161 0.12600 -0.14364 34 5 Cl 1S -0.00671 0.00001 0.00000 -0.00001 -0.00001 35 2S -0.05434 0.00001 0.00003 0.00002 0.00000 36 3PX 0.13410 0.00025 -0.00012 -0.00018 -0.00019 37 3PY 0.11249 -0.00004 -0.00005 -0.00013 0.00005 38 3PZ -0.00023 -0.12651 -0.01570 -0.18242 0.19464 39 4PX 0.13545 0.00023 -0.00014 -0.00019 -0.00019 40 4PY 0.14907 -0.00004 -0.00006 -0.00015 0.00005 41 4PZ -0.00025 -0.11253 -0.00513 -0.18672 0.19701 42 6 Cl 1S -0.00208 -0.00021 -0.00086 0.00023 0.00034 43 2S 0.01496 0.02418 0.01518 -0.00579 0.00615 44 3PX -0.04019 -0.18394 -0.20004 0.00597 -0.08087 45 3PY 0.23578 0.11961 0.07663 0.21190 -0.18295 46 3PZ 0.01156 -0.13663 -0.13975 0.11961 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Eigenvalues -- 0.06190 0.21469 0.24996 0.29961 0.30267 1 1 Si 1S 0.15461 -0.00002 -0.03468 -0.02065 0.06101 2 2S 1.18131 0.00004 0.02585 0.26889 0.20375 3 3PX 0.22510 0.00001 -0.18840 0.65995 0.91359 4 3PY -0.21007 -0.00060 -0.82010 0.55947 -0.19249 5 3PZ -0.00018 -0.83509 0.00060 -0.00068 0.00021 6 4PX 1.35861 -0.00007 0.21271 -1.05819 -1.00722 7 4PY -0.74065 0.00097 1.36592 -1.35357 0.46189 8 4PZ -0.00040 1.18440 -0.00086 0.00113 -0.00027 9 2 N 1S 0.00000 0.00000 0.00238 0.00000 0.04024 10 2S 0.00000 -0.00001 -0.02279 0.00000 -0.14306 11 3S 0.00000 0.00021 0.12621 0.00000 0.32929 12 4PX 0.42954 0.00000 0.00000 0.06363 0.00000 13 4PY 0.00000 0.00002 0.10978 0.00000 -0.14960 14 4PZ 0.00001 -0.02120 -0.00002 0.00000 -0.00004 15 5PX 1.27320 0.00001 0.00000 0.48678 0.00000 16 5PY 0.00000 -0.00023 -0.36389 0.00000 -0.03412 17 5PZ 0.00002 -0.29464 0.00019 0.00001 -0.00004 18 3 Si 1S -0.15461 -0.00002 -0.03468 0.02065 0.06101 19 2S -1.18131 0.00002 0.02585 -0.26889 0.20376 20 3PX 0.22510 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-0.12278 -0.05680 -0.11377 -0.03951 -0.06146 81 4PZ -0.01304 0.00210 -0.08492 -0.18064 0.03692 46 47 48 49 50 V V V V V Eigenvalues -- 0.32293 0.35817 0.46682 0.47417 0.61070 1 1 Si 1S 0.00003 -0.02370 -0.00003 -0.01141 -0.05034 2 2S -0.00030 -0.03007 -0.00089 -0.44108 -0.51241 3 3PX -0.00045 -0.74306 -0.00026 -0.11168 -0.10483 4 3PY -0.00047 0.63902 -0.00029 -0.14736 -0.13359 5 3PZ -0.86910 0.00001 -0.04592 0.00009 0.00015 6 4PX 0.00061 0.97701 -0.00042 -0.32018 0.08523 7 4PY 0.00142 -0.90758 -0.00065 -0.29812 -0.20324 8 4PZ 1.64587 -0.00007 -0.52593 0.00136 -0.00018 9 2 N 1S 0.00000 0.00000 -0.00002 -0.00367 0.00022 10 2S -0.00002 0.00000 0.00014 0.07346 0.08603 11 3S 0.00005 0.00000 -0.00005 -0.09868 -0.37836 12 4PX -0.00003 -0.51060 -0.00002 0.00000 0.00000 13 4PY 0.00002 0.00000 -0.00151 -0.67966 -0.20859 14 4PZ 0.00000 0.00001 -0.75520 0.00160 0.00018 15 5PX -0.00059 0.00064 0.00007 0.00000 0.00000 16 5PY -0.00007 0.00000 0.00350 1.81709 0.96818 17 5PZ 0.00000 0.00000 1.20198 -0.00299 -0.00066 18 3 Si 1S -0.00002 0.02370 -0.00002 -0.01141 -0.05034 19 2S 0.00038 0.03007 -0.00099 -0.44108 -0.51240 20 3PX -0.00065 -0.74306 0.00026 0.11168 0.10483 21 3PY 0.00043 -0.63902 -0.00030 -0.14736 -0.13359 22 3PZ 0.86910 -0.00001 -0.04592 0.00022 0.00000 23 4PX 0.00082 0.97701 0.00047 0.32018 -0.08523 24 4PY -0.00130 0.90758 -0.00060 -0.29812 -0.20324 25 4PZ -1.64587 0.00005 -0.52593 0.00108 0.00048 26 4 Cl 1S 0.05185 0.01843 -0.02310 -0.00427 0.01770 27 2S 0.46505 0.05693 -0.16572 -0.03518 0.06603 28 3PX -0.00541 -0.02541 0.19713 0.16615 -0.12942 29 3PY 0.02542 0.06897 -0.17710 0.12261 -0.12578 30 3PZ -0.10823 0.01039 0.04296 -0.13491 -0.00326 31 4PX 0.13979 -0.08601 -0.21995 -0.10643 0.14296 32 4PY 0.08051 0.07818 0.08158 -0.07553 0.17148 33 4PZ 0.07451 0.01637 -0.09082 0.06513 0.04599 34 5 Cl 1S -0.00001 0.03539 0.00005 0.02816 0.07938 35 2S -0.00018 0.32096 0.00032 0.19728 0.16651 36 3PX 0.00003 -0.06926 -0.00056 -0.37688 0.47849 37 3PY -0.00009 0.05276 0.00026 0.09621 0.40659 38 3PZ -0.13556 -0.00002 0.25559 -0.00045 -0.00053 39 4PX -0.00007 -0.05865 0.00049 0.34156 -0.47832 40 4PY 0.00003 -0.07421 -0.00044 -0.23498 -0.56625 41 4PZ -0.13494 0.00010 -0.13006 0.00028 0.00063 42 6 Cl 1S -0.05177 0.01845 0.02315 -0.00439 0.01772 43 2S -0.46468 0.05729 0.16577 -0.03591 0.06623 44 3PX 0.00529 -0.02541 -0.19649 0.16679 -0.12920 45 3PY -0.02563 0.06892 0.17755 0.12218 -0.12628 46 3PZ -0.10824 -0.01036 0.04318 0.13457 0.00364 47 4PX -0.13975 -0.08595 0.21963 -0.10724 0.14284 48 4PY -0.08037 0.07824 -0.08195 -0.07535 0.17195 49 4PZ 0.07438 -0.01652 -0.09105 -0.06465 -0.04647 50 7 Cl 1S 0.00001 0.00000 0.00020 0.10654 0.10377 51 2S 0.00000 0.00000 0.00119 0.76756 0.41403 52 3PX -0.00008 0.05280 0.00008 0.00000 0.00000 53 3PY 0.00001 0.00000 -0.00055 -0.27990 -0.60738 54 3PZ 0.00000 0.00002 -0.30760 0.00060 0.00011 55 4PX 0.00005 0.24408 -0.00006 0.00000 0.00000 56 4PY -0.00001 0.00000 0.00146 0.95276 1.07975 57 4PZ 0.00000 -0.00001 0.09219 -0.00069 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0.19512 -0.10043 76 3PX -0.29518 -0.20438 0.08983 0.36877 0.08830 77 3PY -0.42380 -0.04441 0.21865 -0.12133 0.12299 78 3PZ 0.07727 0.24119 0.02966 0.07868 -0.22206 79 4PX 0.24206 0.15480 -0.05225 -0.53672 -0.07709 80 4PY 0.44761 0.12644 -0.25914 0.17684 -0.18377 81 4PZ -0.10273 -0.32721 0.01616 -0.23956 0.30503 56 57 58 59 60 V V V V V Eigenvalues -- 0.67393 0.68112 0.68458 0.70128 0.70446 1 1 Si 1S 0.00011 0.05868 -0.06172 0.00036 -0.04781 2 2S 0.00053 0.27450 0.38467 -0.00266 0.44276 3 3PX 0.00000 -0.10709 0.16470 -0.00115 0.14955 4 3PY 0.00014 -0.14071 -0.19753 0.00183 -0.27426 5 3PZ -0.13908 0.00016 -0.00009 0.14503 0.00120 6 4PX -0.00067 -0.28002 0.66716 -0.00113 0.25125 7 4PY -0.00053 -0.39732 0.56390 0.00414 -0.42685 8 4PZ -0.62616 0.00043 -0.00072 0.45528 0.00333 9 2 N 1S -0.00001 -0.00207 0.00000 0.00001 0.00000 10 2S 0.00036 0.03264 0.00000 -0.00005 0.00000 11 3S -0.00097 0.00354 0.00000 0.00001 0.00000 12 4PX 0.00010 0.00000 -0.34247 0.00190 -0.29078 13 4PY 0.00005 -0.12167 0.00000 -0.00012 0.00000 14 4PZ -0.18084 0.00010 -0.00001 0.00000 0.00000 15 5PX -0.00033 0.00001 1.09644 -0.00736 1.10991 16 5PY 0.00047 0.39588 0.00000 0.00028 0.00001 17 5PZ 0.53346 -0.00041 0.00006 0.00000 0.00003 18 3 Si 1S 0.00008 0.05868 0.06172 -0.00034 0.04781 19 2S 0.00073 0.27450 -0.38467 0.00263 -0.44275 20 3PX -0.00005 0.10709 0.16470 -0.00102 0.14956 21 3PY -0.00002 -0.14070 0.19753 -0.00193 0.27426 22 3PZ -0.13908 0.00020 0.00003 -0.14503 -0.00122 23 4PX 0.00017 0.28003 0.66716 -0.00119 0.25125 24 4PY -0.00049 -0.39732 -0.56390 -0.00429 0.42685 25 4PZ -0.62616 0.00053 0.00059 -0.45528 -0.00348 26 4 Cl 1S -0.07025 -0.06822 0.06025 0.07422 -0.01655 27 2S -0.20307 -0.15665 0.15340 0.14979 -0.06162 28 3PX 0.17796 0.11644 -0.06289 -0.46576 0.06721 29 3PY 0.25504 -0.00775 -0.00324 -0.18147 -0.24504 30 3PZ 0.33784 0.54051 -0.54459 -0.32424 0.05330 31 4PX -0.28853 -0.17182 0.07694 0.57840 -0.11364 32 4PY -0.34267 -0.00115 -0.01706 0.25446 0.29775 33 4PZ -0.44654 -0.71858 0.71077 0.42981 -0.10002 34 5 Cl 1S -0.00010 0.04959 -0.03518 -0.00068 0.08642 35 2S -0.00002 0.11946 -0.22360 -0.00132 0.13265 36 3PX -0.00039 -0.11549 -0.02822 0.00166 -0.22910 37 3PY -0.00089 0.29201 -0.05470 -0.00519 0.69656 38 3PZ -0.52269 0.00003 -0.00007 0.20389 0.00097 39 4PX 0.00048 0.16909 -0.03618 -0.00168 0.22231 40 4PY 0.00113 -0.39023 0.14194 0.00679 -0.89753 41 4PZ 0.63302 -0.00002 0.00009 -0.28032 -0.00141 42 6 Cl 1S 0.07010 -0.06828 0.06036 -0.07392 -0.01763 43 2S 0.20264 -0.15677 0.15364 -0.14863 -0.06365 44 3PX -0.17820 0.11649 -0.06366 0.46516 0.07413 45 3PY -0.25466 -0.00836 -0.00299 0.18491 -0.24233 46 3PZ 0.33693 -0.54090 0.54497 -0.32310 -0.05783 47 4PX 0.28876 -0.17195 0.07783 -0.57720 -0.12220 48 4PY 0.34202 -0.00036 -0.01740 -0.25866 0.29407 49 4PZ -0.44534 0.71908 -0.71131 0.42788 0.10600 50 7 Cl 1S 0.00011 -0.01238 0.00000 0.00001 0.00000 51 2S 0.00013 0.08256 0.00000 0.00008 0.00000 52 3PX -0.00003 0.00000 0.32419 -0.00048 0.11879 53 3PY -0.00111 0.19527 0.00000 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0.28032 0.00155 74 10 Cl 1S 0.07014 -0.06828 -0.06033 0.07391 0.01764 75 2S 0.20274 -0.15676 -0.15352 0.14864 0.06367 76 3PX 0.17808 -0.11645 -0.06352 0.46503 0.07401 77 3PY -0.25459 -0.00851 0.00283 -0.18479 0.24261 78 3PZ 0.33733 -0.54090 -0.54475 0.32318 0.05794 79 4PX -0.28862 0.17190 0.07762 -0.57704 -0.12208 80 4PY 0.34192 -0.00016 0.01765 0.25852 -0.29438 81 4PZ -0.44588 0.71909 0.71102 -0.42798 -0.10610 61 62 63 64 65 V V V V V Eigenvalues -- 0.70646 0.72027 0.73135 0.74486 0.76764 1 1 Si 1S -0.03464 0.00003 -0.00005 -0.00002 -0.00645 2 2S -0.17540 -0.00054 0.00111 0.00040 0.02012 3 3PX 0.21038 -0.00037 0.00046 0.00004 0.12357 4 3PY 0.08968 0.00012 -0.00008 -0.00003 -0.17605 5 3PZ 0.00006 0.04158 -0.05232 -0.07513 -0.00021 6 4PX -0.30350 0.00000 0.00018 0.00038 -0.33033 7 4PY -0.10633 0.00005 -0.00029 0.00006 0.70000 8 4PZ 0.00017 -0.08219 0.10364 0.27923 0.00055 9 2 N 1S -0.01539 0.00002 -0.00001 0.00001 -0.01740 10 2S 0.11839 -0.00021 0.00010 -0.00008 0.09764 11 3S 0.06299 0.00007 -0.00002 -0.00021 0.33721 12 4PX 0.00000 0.00020 -0.00044 -0.00011 0.00000 13 4PY 0.32685 -0.00037 0.00016 0.00020 0.09360 14 4PZ -0.00033 -0.21772 0.00000 -0.09280 0.00031 15 5PX 0.00001 -0.00083 0.00179 0.00040 0.00000 16 5PY -0.51917 0.00071 -0.00024 -0.00057 -0.37710 17 5PZ 0.00057 0.41799 0.00000 -0.01105 -0.00065 18 3 Si 1S -0.03464 0.00001 0.00003 0.00000 -0.00645 19 2S -0.17541 0.00043 -0.00113 -0.00006 0.02011 20 3PX -0.21037 0.00015 0.00022 0.00010 -0.12357 21 3PY 0.08969 -0.00015 0.00022 0.00016 -0.17605 22 3PZ 0.00001 0.04158 0.05232 -0.07513 -0.00016 23 4PX 0.30351 -0.00069 0.00060 -0.00023 0.33033 24 4PY -0.10632 -0.00026 0.00015 0.00000 0.70000 25 4PZ 0.00002 -0.08219 -0.10364 0.27923 0.00034 26 4 Cl 1S 0.01509 0.00791 0.00181 0.01604 0.00718 27 2S -0.02843 -0.01880 0.02791 0.07840 0.02727 28 3PX -0.22349 -0.34183 -0.16804 -0.37781 -0.28857 29 3PY -0.23638 -0.36921 -0.37508 0.21769 0.48887 30 3PZ -0.03945 0.12763 0.31709 0.25005 -0.00784 31 4PX 0.27811 0.36571 0.18610 0.43459 0.37203 32 4PY 0.26529 0.38581 0.40419 -0.21132 -0.61804 33 4PZ 0.05363 -0.12682 -0.33708 -0.25466 0.03148 34 5 Cl 1S 0.01889 0.00000 0.00000 -0.00001 -0.03595 35 2S 0.07582 0.00001 0.00000 -0.00002 -0.25464 36 3PX -0.54261 0.00037 -0.00031 -0.00003 -0.02166 37 3PY 0.30070 -0.00054 -0.00025 0.00028 0.27446 38 3PZ 0.00002 -0.38472 -0.44148 0.36239 0.00023 39 4PX 0.62320 -0.00041 0.00032 -0.00001 0.06521 40 4PY -0.37658 0.00059 0.00027 -0.00030 -0.20429 41 4PZ -0.00001 0.42077 0.45718 -0.43212 -0.00041 42 6 Cl 1S 0.01502 -0.00791 -0.00183 -0.01604 0.00715 43 2S -0.02851 0.01895 -0.02819 -0.07841 0.02669 44 3PX -0.22289 0.34218 0.16759 0.37827 -0.28847 45 3PY -0.23595 0.36961 0.37470 -0.21769 0.48920 46 3PZ 0.03925 0.12698 0.31682 0.25033 0.00874 47 4PX 0.27742 -0.36607 -0.18570 -0.43518 0.37177 48 4PY 0.26478 -0.38625 -0.40376 0.21138 -0.61860 49 4PZ -0.05336 -0.12618 -0.33668 -0.25495 -0.03229 50 7 Cl 1S 0.00093 0.00000 0.00000 -0.00005 0.01082 51 2S -0.16965 0.00009 -0.00007 -0.00029 0.05242 52 3PX 0.00000 0.00002 0.00019 -0.00005 0.00000 53 3PY -0.30983 0.00029 -0.00016 -0.00057 0.11504 54 3PZ 0.00044 0.16705 0.00000 -0.43874 -0.00013 55 4PX 0.00000 0.00004 -0.00037 -0.00001 0.00000 56 4PY 0.22524 -0.00029 0.00014 0.00038 -0.14760 57 4PZ -0.00044 -0.24662 0.00000 0.45536 0.00029 58 8 Cl 1S 0.01506 0.00790 -0.00180 0.01605 0.00717 59 2S -0.02850 -0.01884 -0.02798 0.07841 0.02726 60 3PX 0.22331 0.34167 -0.16780 0.37770 0.28849 61 3PY -0.23681 -0.36926 0.37478 0.21751 0.48887 62 3PZ -0.03904 0.12767 -0.31719 0.25008 -0.00793 63 4PX -0.27789 -0.36546 0.18580 -0.43449 -0.37194 64 4PY 0.26572 0.38590 -0.40387 -0.21111 -0.61804 65 4PZ 0.05316 -0.12689 0.33717 -0.25469 0.03158 66 9 Cl 1S 0.01889 0.00005 0.00001 -0.00002 -0.03595 67 2S 0.07581 0.00003 0.00005 0.00007 -0.25464 68 3PX 0.54260 -0.00043 0.00030 0.00019 0.02166 69 3PY 0.30069 -0.00017 0.00052 0.00009 0.27446 70 3PZ -0.00063 -0.38472 0.44148 0.36239 0.00018 71 4PX -0.62320 0.00054 -0.00040 -0.00017 -0.06521 72 4PY -0.37656 0.00013 -0.00058 -0.00011 -0.20429 73 4PZ 0.00070 0.42077 -0.45718 -0.43212 -0.00038 74 10 Cl 1S 0.01505 -0.00793 0.00183 -0.01604 0.00716 75 2S -0.02845 0.01891 0.02812 -0.07840 0.02671 76 3PX 0.22307 -0.34234 0.16784 -0.37837 0.28855 77 3PY -0.23551 0.36956 -0.37500 -0.21786 0.48921 78 3PZ 0.03966 0.12693 -0.31672 0.25030 0.00866 79 4PX -0.27764 0.36632 -0.18600 0.43527 -0.37186 80 4PY 0.26434 -0.38615 0.40408 0.21159 -0.61860 81 4PZ -0.05383 -0.12611 0.33659 -0.25492 -0.03219 66 67 68 69 70 V V V V V Eigenvalues -- 0.77265 0.78354 0.79316 0.79460 0.83396 1 1 Si 1S 0.00000 0.00560 -0.00015 0.01932 -0.01781 2 2S -0.00051 0.20031 0.00332 -0.44829 0.72004 3 3PX -0.00014 0.02762 0.00048 -0.03097 0.41888 4 3PY -0.00066 0.29895 0.00009 -0.01150 0.02500 5 3PZ -0.29020 -0.00063 0.22508 0.00156 -0.00012 6 4PX -0.00011 0.15459 0.00339 -0.59176 -0.64969 7 4PY 0.00142 -0.74533 0.00281 -0.41085 -0.59357 8 4PZ 0.75059 0.00172 -0.72148 -0.00444 0.00054 9 2 N 1S 0.00000 0.00000 0.00004 -0.01007 0.00000 10 2S -0.00006 0.00000 0.00027 -0.02731 0.00000 11 3S 0.00013 0.00000 -0.00305 0.52025 0.00000 12 4PX -0.00003 0.01826 -0.00021 0.00000 -0.34582 13 4PY -0.00020 0.00000 0.00380 -0.58920 0.00000 14 4PZ 0.00000 0.00007 -0.35025 -0.00200 0.00015 15 5PX -0.00028 0.16522 0.00077 0.00001 1.17605 16 5PY 0.00051 0.00000 -0.01075 1.63249 0.00000 17 5PZ 0.00000 -0.00021 0.77760 0.00424 -0.00035 18 3 Si 1S 0.00001 -0.00560 -0.00011 0.01932 0.01781 19 2S 0.00022 -0.20031 0.00237 -0.44830 -0.72004 20 3PX -0.00004 0.02762 -0.00005 0.03098 0.41888 21 3PY 0.00065 -0.29895 0.00011 -0.01150 -0.02500 22 3PZ 0.29020 0.00056 0.22509 0.00138 -0.00005 23 4PX 0.00003 0.15459 -0.00376 0.59176 -0.64969 24 4PY -0.00177 0.74533 0.00345 -0.41084 0.59357 25 4PZ -0.75059 -0.00131 -0.72148 -0.00395 0.00012 26 4 Cl 1S 0.02003 -0.00907 0.00024 0.00718 -0.04353 27 2S 0.21143 -0.08557 -0.20830 -0.09642 -0.27305 28 3PX -0.17758 0.10744 -0.16718 -0.40781 -0.41297 29 3PY 0.08230 -0.51267 0.18599 -0.15668 -0.06625 30 3PZ 0.40073 0.01471 -0.42447 0.06245 0.03324 31 4PX 0.26318 -0.16405 0.12651 0.50149 0.46698 32 4PY -0.04090 0.64127 -0.25611 0.19837 0.08092 33 4PZ -0.41770 -0.06112 0.45016 -0.13896 -0.20759 34 5 Cl 1S 0.00001 0.00328 -0.00030 0.03743 0.01853 35 2S -0.00027 0.22775 -0.00168 0.22144 0.09549 36 3PX 0.00037 -0.07580 -0.00008 -0.01648 -0.33880 37 3PY 0.00095 -0.40924 0.00174 -0.27270 -0.13315 38 3PZ 0.57910 0.00147 -0.31190 -0.00189 0.00037 39 4PX -0.00038 0.05757 -0.00041 0.10331 0.46063 40 4PY -0.00109 0.41064 -0.00091 0.17249 0.13067 41 4PZ -0.73097 -0.00179 0.44544 0.00279 -0.00045 42 6 Cl 1S -0.01996 -0.00913 -0.00030 0.00714 -0.04356 43 2S -0.21114 -0.08626 0.20944 -0.09370 -0.27317 44 3PX 0.17722 0.10791 0.17136 -0.40536 -0.41275 45 3PY -0.08046 -0.51322 -0.18357 -0.15925 -0.06656 46 3PZ 0.40082 -0.01293 -0.42331 -0.06775 -0.03302 47 4PX -0.26266 -0.16481 -0.13164 0.49951 0.46666 48 4PY 0.03877 0.64180 0.25287 0.20197 0.08152 49 4PZ -0.41791 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0.00189 -0.27270 0.13315 70 3PZ -0.57910 -0.00116 -0.31191 -0.00159 0.00001 71 4PX -0.00020 0.05757 0.00083 -0.10331 0.46064 72 4PY 0.00130 -0.41064 -0.00101 0.17249 -0.13067 73 4PZ 0.73097 0.00134 0.44544 0.00246 -0.00010 74 10 Cl 1S 0.01997 0.00911 -0.00025 0.00713 0.04355 75 2S 0.21114 0.08610 0.20973 -0.09379 0.27291 76 3PX 0.17735 0.10781 -0.17170 0.40524 -0.41255 77 3PY 0.08034 0.51317 -0.18338 -0.15926 0.06676 78 3PZ -0.40084 0.01308 -0.42328 -0.06753 0.03330 79 4PX -0.26281 -0.16463 0.13199 -0.49935 0.46653 80 4PY -0.03862 -0.64179 0.25262 0.20198 -0.08185 81 4PZ 0.41792 -0.05925 0.44771 0.14432 -0.20763 71 72 73 74 75 V V V V V Eigenvalues -- 0.86485 1.17262 4.16582 6.15315 6.33169 1 1 Si 1S 0.01766 -0.11815 0.96029 0.23044 -0.99183 2 2S 1.19220 -0.73802 -0.57251 -0.23447 -0.14112 3 3PX 0.27432 -0.28427 -0.03723 -0.06441 -0.35281 4 3PY 0.05784 0.08795 0.03737 -0.16724 0.09229 5 3PZ 0.00000 -0.00003 -0.00004 0.00004 0.00007 6 4PX 0.81858 -0.56725 0.15686 -0.41183 0.76216 7 4PY -1.08531 0.17732 0.07415 -0.42606 0.07767 8 4PZ 0.00008 0.00003 0.00007 -0.00006 0.00018 9 2 N 1S 0.00000 0.07990 0.00179 0.00835 0.00000 10 2S 0.00000 -2.09846 0.02429 0.06791 0.00000 11 3S 0.00000 3.58584 0.10184 -0.28386 0.00000 12 4PX -0.35694 0.00000 0.00000 0.00000 0.07774 13 4PY 0.00000 0.00661 0.04528 -0.05070 0.00000 14 4PZ -0.00004 -0.00002 0.00006 0.00007 0.00004 15 5PX 1.74845 0.00000 0.00000 0.00000 -0.97674 16 5PY 0.00000 0.13781 -0.48628 0.92981 0.00000 17 5PZ 0.00010 0.00016 -0.00002 -0.00060 -0.00032 18 3 Si 1S -0.01766 -0.11815 0.96029 0.23043 0.99183 19 2S -1.19220 -0.73802 -0.57251 -0.23447 0.14112 20 3PX 0.27432 0.28427 0.03723 0.06441 -0.35281 21 3PY -0.05784 0.08795 0.03737 -0.16724 -0.09229 22 3PZ 0.00000 -0.00003 -0.00004 0.00005 0.00009 23 4PX 0.81857 0.56725 -0.15687 0.41182 0.76216 24 4PY 1.08531 0.17732 0.07415 -0.42606 -0.07767 25 4PZ -0.00024 0.00007 0.00003 0.00048 0.00090 26 4 Cl 1S -0.02107 0.02819 0.42603 0.64506 -0.65260 27 2S -0.14181 0.02738 -0.34958 -0.83754 0.94306 28 3PX 0.00280 -0.06316 0.04474 0.03247 0.01200 29 3PY -0.13717 0.04537 0.03869 -0.01364 -0.02734 30 3PZ -0.03402 0.03287 0.03986 0.09610 -0.10829 31 4PX -0.13828 0.19139 -0.08797 -0.06222 -0.01538 32 4PY 0.26390 -0.07740 -0.06765 0.03177 0.10995 33 4PZ -0.03712 -0.01729 -0.05643 -0.26700 0.35131 34 5 Cl 1S 0.01921 0.04056 0.38414 -0.69498 -0.69264 35 2S 0.25708 0.03855 -0.37723 1.00027 0.82603 36 3PX 0.74056 -0.07602 -0.01931 0.00962 -0.02041 37 3PY 0.11072 0.01329 -0.05354 0.08299 0.10810 38 3PZ -0.00026 -0.00001 0.00004 -0.00009 0.00001 39 4PX -0.96141 0.20414 0.01743 0.04278 -0.03737 40 4PY -0.22289 -0.09533 0.12658 -0.27204 -0.27688 41 4PZ 0.00041 0.00004 -0.00010 0.00025 0.00000 42 6 Cl 1S -0.02109 0.02819 0.42580 0.64387 -0.65216 43 2S -0.14146 0.02728 -0.34942 -0.83598 0.94245 44 3PX 0.00309 -0.06329 0.04472 0.03233 0.01200 45 3PY -0.13724 0.04534 0.03863 -0.01376 -0.02714 46 3PZ 0.03381 -0.03289 -0.03989 -0.09597 0.10830 47 4PX -0.13857 0.19154 -0.08797 -0.06189 -0.01541 48 4PY 0.26421 -0.07743 -0.06758 0.03218 0.10932 49 4PZ 0.03716 0.01738 0.05651 0.26668 -0.35136 50 7 Cl 1S 0.00000 -0.06891 0.75292 -1.17908 0.00000 51 2S 0.00000 -0.13718 -0.95832 1.74893 0.00001 52 3PX -0.48669 0.00000 0.00000 0.00000 -0.10439 53 3PY 0.00000 -0.21550 0.02484 -0.13775 0.00000 54 3PZ 0.00001 0.00008 -0.00003 0.00017 -0.00003 55 4PX 0.61773 0.00000 0.00000 0.00000 0.34522 56 4PY 0.00000 -0.15126 -0.21726 0.68211 0.00000 57 4PZ -0.00002 0.00014 0.00020 -0.00056 0.00006 58 8 Cl 1S 0.02107 0.02819 0.42610 0.64476 0.65138 59 2S 0.14182 0.02739 -0.34965 -0.83707 -0.94136 60 3PX 0.00278 0.06316 -0.04474 -0.03247 0.01208 61 3PY 0.13701 0.04539 0.03871 -0.01365 0.02729 62 3PZ 0.03400 0.03286 0.03985 0.09608 0.10818 63 4PX -0.13827 -0.19141 0.08797 0.06218 -0.01564 64 4PY -0.26370 -0.07742 -0.06768 0.03179 -0.10979 65 4PZ 0.03715 -0.01728 -0.05641 -0.26693 -0.35098 66 9 Cl 1S -0.01921 0.04056 0.38414 -0.69498 0.69264 67 2S -0.25708 0.03855 -0.37723 1.00028 -0.82602 68 3PX 0.74056 0.07602 0.01931 -0.00962 -0.02041 69 3PY -0.11072 0.01329 -0.05354 0.08299 -0.10810 70 3PZ 0.00007 0.00003 0.00005 -0.00007 0.00012 71 4PX -0.96141 -0.20414 -0.01743 -0.04278 -0.03737 72 4PY 0.22289 -0.09533 0.12658 -0.27204 0.27688 73 4PZ -0.00022 -0.00001 -0.00013 0.00020 -0.00037 74 10 Cl 1S 0.02109 0.02818 0.42573 0.64416 0.65339 75 2S 0.14145 0.02728 -0.34935 -0.83643 -0.94416 76 3PX 0.00311 0.06328 -0.04472 -0.03234 0.01192 77 3PY 0.13739 0.04532 0.03861 -0.01375 0.02720 78 3PZ -0.03383 -0.03290 -0.03990 -0.09599 -0.10841 79 4PX -0.13858 -0.19152 0.08797 0.06193 -0.01515 80 4PY -0.26441 -0.07742 -0.06755 0.03216 -0.10947 81 4PZ -0.03713 0.01739 0.05653 0.26675 0.35169 76 77 78 79 80 V V V V V Eigenvalues -- 6.60792 7.35827 7.52755 8.51965 12.15746 1 1 Si 1S -0.00090 0.00021 -0.05866 -0.03264 -1.19556 2 2S -0.00006 0.00006 -0.24053 -0.77594 3.09698 3 3PX -0.00024 0.00010 -0.08735 -0.13249 0.03715 4 3PY 0.00009 0.00010 0.03460 0.12931 0.11802 5 3PZ -0.14548 0.03110 -0.00011 -0.00002 -0.00003 6 4PX 0.00090 0.00047 0.39692 0.23370 -0.40991 7 4PY -0.00048 0.00158 1.42835 -1.40885 -0.57269 8 4PZ -0.95930 -1.36533 0.00221 0.00053 0.00026 9 2 N 1S 0.00000 0.00000 0.00000 -0.01274 -0.00083 10 2S -0.00004 0.00000 0.00000 -0.23332 0.24234 11 3S -0.00015 0.00000 0.00000 0.66477 -0.80373 12 4PX 0.00006 0.00010 0.05245 0.00000 0.00000 13 4PY 0.00002 0.00004 0.00000 -0.08285 -0.00062 14 4PZ -0.07267 0.00000 0.00002 0.00005 0.00006 15 5PX -0.00071 -0.00021 -0.50065 0.00000 0.00000 16 5PY -0.00024 -0.00032 0.00000 0.07547 -0.47665 17 5PZ 0.56443 0.00000 -0.00014 -0.00005 0.00002 18 3 Si 1S 0.00029 -0.00011 0.05866 -0.03264 -1.19556 19 2S 0.00028 0.00003 0.24053 -0.77594 3.09698 20 3PX -0.00023 0.00003 -0.08735 0.13249 -0.03715 21 3PY -0.00004 -0.00003 -0.03460 0.12931 0.11802 22 3PZ -0.14548 -0.03110 0.00015 -0.00001 -0.00003 23 4PX 0.00019 0.00020 0.39692 -0.23370 0.40991 24 4PY -0.00109 -0.00079 -1.42836 -1.40885 -0.57269 25 4PZ -0.95930 1.36533 -0.00166 0.00122 0.00052 26 4 Cl 1S 1.04036 1.08151 -0.62443 -0.07186 0.79080 27 2S -1.50621 -1.69585 1.03362 0.06783 -1.60614 28 3PX 0.08427 0.11304 -0.02219 0.00511 0.04769 29 3PY 0.06853 0.08100 0.04594 -0.07308 0.03020 30 3PZ 0.09033 0.09851 -0.11467 0.00836 0.13555 31 4PX -0.27852 -0.36966 0.10789 -0.04178 -0.24967 32 4PY -0.21709 -0.26340 -0.16293 0.28786 -0.13337 33 4PZ -0.27377 -0.30792 0.40269 -0.02515 -0.59640 34 5 Cl 1S -0.00027 0.00290 1.26725 -1.27929 0.32433 35 2S 0.00037 -0.00427 -1.98803 2.23467 -0.65571 36 3PX -0.00003 0.00011 0.06168 0.03276 -0.03919 37 3PY 0.00000 -0.00047 -0.16867 0.21349 -0.05568 38 3PZ -0.07834 -0.08893 0.00028 -0.00011 0.00000 39 4PX -0.00003 -0.00024 -0.14060 -0.04656 0.12064 40 4PY -0.00002 0.00142 0.56232 -0.77518 0.31773 41 4PZ 0.25555 0.31318 -0.00096 0.00039 -0.00009 42 6 Cl 1S -1.04196 -1.08329 -0.62033 -0.07181 0.79075 43 2S 1.50854 1.69877 1.02684 0.06803 -1.60606 44 3PX -0.08429 -0.11313 -0.02177 0.00513 0.04771 45 3PY -0.06846 -0.08068 0.04641 -0.07308 0.02996 46 3PZ 0.09069 0.09895 0.11428 -0.00831 -0.13559 47 4PX 0.27858 0.37003 0.10640 -0.04173 -0.24968 48 4PY 0.21693 0.26231 -0.16459 0.28794 -0.13244 49 4PZ -0.27489 -0.30938 -0.40130 0.02479 0.59657 50 7 Cl 1S 0.00058 0.00002 0.00000 1.36329 0.89474 51 2S -0.00107 -0.00008 0.00000 -2.02924 -1.59270 52 3PX -0.00007 0.00033 0.14128 0.00000 0.00000 53 3PY 0.00010 0.00000 0.00000 0.22266 0.17586 54 3PZ 0.06241 0.00000 0.00003 -0.00007 0.00000 55 4PX 0.00020 -0.00085 -0.41028 0.00000 0.00000 56 4PY -0.00051 -0.00008 0.00000 -0.73443 -0.66663 57 4PZ -0.12384 0.00000 -0.00005 0.00028 0.00019 58 8 Cl 1S 1.04123 -1.08171 0.62428 -0.07217 0.79070 59 2S -1.50753 1.69616 -1.03340 0.06832 -1.60600 60 3PX -0.08427 0.11306 -0.02218 -0.00506 -0.04767 61 3PY 0.06857 -0.08101 -0.04591 -0.07307 0.03024 62 3PZ 0.09046 -0.09851 0.11466 0.00834 0.13552 63 4PX 0.27855 -0.36973 0.10788 0.04164 0.24968 64 4PY -0.21725 0.26342 0.16285 0.28788 -0.13352 65 4PZ -0.27419 0.30792 -0.40268 -0.02511 -0.59630 66 9 Cl 1S 0.00040 -0.00234 -1.26725 -1.27929 0.32433 67 2S -0.00039 0.00341 1.98803 2.23467 -0.65570 68 3PX 0.00000 0.00010 0.06168 -0.03276 0.03919 69 3PY -0.00014 0.00040 0.16867 0.21349 -0.05568 70 3PZ -0.07834 0.08893 -0.00034 -0.00014 0.00001 71 4PX -0.00001 -0.00017 -0.14060 0.04656 -0.12064 72 4PY 0.00034 -0.00122 -0.56232 -0.77518 0.31773 73 4PZ 0.25555 -0.31318 0.00111 0.00052 -0.00020 74 10 Cl 1S -1.04109 1.08310 0.62049 -0.07150 0.79085 75 2S 1.50722 -1.69847 -1.02707 0.06754 -1.60621 76 3PX 0.08429 -0.11310 -0.02178 -0.00518 -0.04772 77 3PY -0.06842 0.08067 -0.04643 -0.07308 0.02992 78 3PZ 0.09056 -0.09895 -0.11428 -0.00833 -0.13562 79 4PX -0.27855 0.36996 0.10642 0.04187 0.24968 80 4PY 0.21677 -0.26228 0.16466 0.28792 -0.13228 81 4PZ -0.27447 0.30937 0.40131 0.02483 0.59667 81 V Eigenvalues -- 13.39026 1 1 Si 1S 1.46703 2 2S -3.99782 3 3PX 0.07335 4 3PY -0.01035 5 3PZ 0.00004 6 4PX -0.27216 7 4PY 0.16403 8 4PZ -0.00039 9 2 N 1S 0.00000 10 2S 0.00000 11 3S 0.00000 12 4PX 0.07767 13 4PY 0.00000 14 4PZ -0.00001 15 5PX -0.82971 16 5PY 0.00000 17 5PZ 0.00002 18 3 Si 1S -1.46703 19 2S 3.99782 20 3PX 0.07335 21 3PY 0.01035 22 3PZ -0.00004 23 4PX -0.27216 24 4PY -0.16404 25 4PZ 0.00041 26 4 Cl 1S -0.68174 27 2S 1.42731 28 3PX -0.07019 29 3PY -0.04252 30 3PZ -0.10120 31 4PX 0.32873 32 4PY 0.19033 33 4PZ 0.49549 34 5 Cl 1S -0.61517 35 2S 1.29635 36 3PX -0.01383 37 3PY 0.10831 38 3PZ -0.00002 39 4PX 0.03987 40 4PY -0.55332 41 4PZ 0.00024 42 6 Cl 1S -0.68205 43 2S 1.42794 44 3PX -0.07029 45 3PY -0.04234 46 3PZ 0.10130 47 4PX 0.32902 48 4PY 0.18962 49 4PZ -0.49587 50 7 Cl 1S 0.00000 51 2S 0.00000 52 3PX 0.11208 53 3PY 0.00000 54 3PZ 0.00002 55 4PX -0.35763 56 4PY 0.00000 57 4PZ -0.00004 58 8 Cl 1S 0.68172 59 2S -1.42729 60 3PX -0.07020 61 3PY 0.04256 62 3PZ 0.10118 63 4PX 0.32878 64 4PY -0.19046 65 4PZ -0.49539 66 9 Cl 1S 0.61517 67 2S -1.29635 68 3PX -0.01383 69 3PY -0.10831 70 3PZ 0.00007 71 4PX 0.03987 72 4PY 0.55332 73 4PZ -0.00043 74 10 Cl 1S 0.68207 75 2S -1.42797 76 3PX -0.07029 77 3PY 0.04231 78 3PZ -0.10132 79 4PX 0.32898 80 4PY -0.18948 81 4PZ 0.49597 Density Matrix: 1 2 3 4 5 1 1 Si 1S 0.32172 2 2S 0.27183 0.33688 3 3PX -0.03695 -0.08863 0.20274 4 3PY 0.01249 0.02694 0.01590 0.23846 5 3PZ 0.00001 -0.00002 -0.00001 0.00002 0.24909 6 4PX 0.00905 0.08895 0.04191 0.00415 0.00002 7 4PY -0.00754 -0.03095 0.00360 0.03826 0.00000 8 4PZ 0.00001 -0.00001 0.00002 -0.00001 0.04545 9 2 N 1S -0.01837 0.02008 -0.04443 0.01567 0.00000 10 2S 0.04114 -0.02892 0.09470 -0.03388 -0.00001 11 3S -0.01926 -0.10558 0.09429 -0.03301 0.00000 12 4PX -0.14659 0.04028 -0.21209 0.08411 -0.00001 13 4PY 0.05586 0.01695 0.09232 0.01386 0.00004 14 4PZ 0.00002 0.00002 0.00002 0.00002 0.12759 15 5PX -0.03158 0.13050 -0.09967 0.03544 -0.00002 16 5PY 0.01977 -0.00476 0.04083 -0.00528 0.00002 17 5PZ 0.00002 0.00002 0.00000 0.00001 0.05796 18 3 Si 1S -0.01457 -0.01370 -0.02296 0.00700 0.00000 19 2S -0.01370 -0.08496 0.00063 -0.00640 0.00001 20 3PX 0.02296 -0.00063 0.04521 -0.01759 0.00000 21 3PY 0.00700 -0.00640 0.01759 -0.00710 0.00000 22 3PZ 0.00000 0.00001 0.00000 0.00000 0.00339 23 4PX 0.02771 0.08937 -0.00721 -0.00060 0.00000 24 4PY -0.01586 0.00610 -0.00169 0.00641 0.00000 25 4PZ 0.00000 0.00002 0.00000 0.00000 0.00859 26 4 Cl 1S -0.01557 -0.05266 -0.00133 -0.01170 -0.01756 27 2S -0.06309 -0.08506 0.02581 -0.00321 0.01101 28 3PX 0.06636 0.13221 -0.00661 -0.05559 -0.11483 29 3PY 0.04209 0.02128 -0.05659 0.01996 -0.08329 30 3PZ 0.10927 0.11791 -0.11748 -0.08849 -0.15073 31 4PX 0.04185 0.10286 -0.00098 -0.05265 -0.10175 32 4PY 0.02824 0.01226 -0.04796 0.01638 -0.07522 33 4PZ 0.07150 0.08639 -0.09731 -0.08362 -0.13631 34 5 Cl 1S -0.01649 -0.06096 0.00659 0.02246 -0.00001 35 2S -0.06059 -0.08959 0.01768 -0.01382 0.00000 36 3PX 0.00311 0.07799 0.06764 0.00258 0.00000 37 3PY -0.13046 -0.14625 0.00349 -0.26440 0.00016 38 3PZ 0.00005 0.00003 0.00000 0.00014 0.04986 39 4PX 0.00328 0.07108 0.06138 0.00083 0.00000 40 4PY -0.08545 -0.10341 -0.00766 -0.23761 0.00015 41 4PZ 0.00003 0.00001 0.00000 0.00013 0.04368 42 6 Cl 1S -0.01557 -0.05269 -0.00134 -0.01168 0.01757 43 2S -0.06310 -0.08508 0.02580 -0.00323 -0.01101 44 3PX 0.06637 0.13227 -0.00658 -0.05546 0.11492 45 3PY 0.04193 0.02101 -0.05645 0.02018 0.08306 46 3PZ -0.10933 -0.11789 0.11756 0.08827 -0.15096 47 4PX 0.04185 0.10292 -0.00095 -0.05253 0.10183 48 4PY 0.02812 0.01202 -0.04784 0.01658 0.07501 49 4PZ -0.07153 -0.08633 0.09738 0.08342 -0.13652 50 7 Cl 1S -0.00735 -0.00659 -0.00441 0.01520 -0.00001 51 2S -0.00851 -0.01148 0.00647 0.01418 -0.00001 52 3PX 0.03158 0.09592 0.04626 -0.00864 -0.00001 53 3PY -0.02460 -0.01042 -0.04278 0.00374 -0.00001 54 3PZ 0.00001 -0.00001 0.00001 -0.00002 -0.03428 55 4PX 0.04951 0.10595 0.05380 -0.00955 -0.00001 56 4PY -0.02460 -0.01199 -0.03255 0.00582 -0.00002 57 4PZ 0.00000 -0.00001 0.00000 -0.00002 -0.04225 58 8 Cl 1S -0.00069 -0.01417 -0.00011 0.00184 0.00249 59 2S -0.00530 -0.01410 0.00229 0.00285 0.00585 60 3PX -0.01226 0.02941 -0.02109 0.00395 -0.01411 61 3PY -0.00179 0.01942 0.00385 0.00270 0.00311 62 3PZ 0.00939 -0.01253 0.01194 -0.00547 0.00667 63 4PX -0.01766 0.01779 -0.02258 0.00462 -0.01731 64 4PY -0.00143 0.01790 0.00326 0.00281 0.00494 65 4PZ 0.00544 -0.01887 0.01472 -0.00446 0.00978 66 9 Cl 1S 0.00103 0.00677 -0.00109 -0.00118 0.00000 67 2S 0.00756 0.01256 -0.00090 -0.00345 0.00000 68 3PX -0.00040 0.07610 0.01691 0.00642 -0.00001 69 3PY 0.00066 0.02040 -0.00293 0.00765 -0.00001 70 3PZ 0.00000 0.00003 0.00001 -0.00001 -0.00542 71 4PX -0.00307 0.07071 0.01720 0.01040 -0.00001 72 4PY -0.00429 0.01288 -0.00167 0.00651 -0.00001 73 4PZ 0.00000 0.00003 0.00001 -0.00001 -0.00725 74 10 Cl 1S -0.00069 -0.01414 -0.00011 0.00184 -0.00249 75 2S -0.00529 -0.01409 0.00229 0.00284 -0.00586 76 3PX -0.01223 0.02950 -0.02104 0.00395 0.01411 77 3PY -0.00181 0.01953 0.00385 0.00271 -0.00309 78 3PZ -0.00938 0.01250 -0.01193 0.00546 0.00668 79 4PX -0.01763 0.01788 -0.02253 0.00462 0.01732 80 4PY -0.00144 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0.00013 0.00037 0.47051 0.43871 60 3PX -0.00005 0.00001 0.00000 0.00000 0.52877 61 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 62 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 63 4PX -0.00050 0.00058 0.00000 0.00000 0.33258 64 4PY 0.00002 -0.00034 0.00000 0.00000 0.00000 65 4PZ 0.00008 0.00023 0.00000 0.00000 0.00000 66 9 Cl 1S 0.00000 0.00000 0.00000 0.00002 0.00000 67 2S -0.00001 0.00000 0.00002 0.00022 -0.00001 68 3PX 0.00000 0.00000 0.00000 -0.00004 0.00000 69 3PY 0.00000 0.00000 0.00000 -0.00014 0.00000 70 3PZ 0.00000 0.00000 0.00000 -0.00018 0.00000 71 4PX 0.00011 0.00000 -0.00003 -0.00039 0.00000 72 4PY 0.00020 0.00000 -0.00011 -0.00129 -0.00010 73 4PZ 0.00000 0.00000 -0.00011 -0.00192 -0.00008 74 10 Cl 1S 0.00001 0.00001 0.00000 0.00002 0.00000 75 2S 0.00013 0.00037 0.00002 0.00028 0.00000 76 3PX -0.00005 0.00001 0.00000 0.00000 0.00000 77 3PY 0.00000 -0.00003 0.00000 0.00000 0.00000 78 3PZ 0.00000 0.00001 0.00000 -0.00039 0.00000 79 4PX -0.00050 0.00058 0.00000 0.00000 -0.00002 80 4PY 0.00002 -0.00034 0.00000 0.00000 0.00000 81 4PZ 0.00008 0.00023 -0.00027 -0.00401 0.00000 61 62 63 64 65 61 3PY 0.54408 62 3PZ 0.00000 0.45194 63 4PX 0.00000 0.00000 0.52161 64 4PY 0.34682 0.00000 0.00000 0.54664 65 4PZ 0.00000 0.27738 0.00000 0.00000 0.42906 66 9 Cl 1S 0.00000 0.00000 -0.00001 -0.00024 -0.00001 67 2S -0.00038 0.00001 -0.00013 -0.00392 0.00019 68 3PX 0.00000 0.00000 0.00000 -0.00011 -0.00011 69 3PY 0.00000 0.00000 -0.00012 -0.00073 -0.00037 70 3PZ 0.00000 0.00000 -0.00012 -0.00034 -0.00012 71 4PX -0.00008 -0.00009 -0.00034 -0.00083 -0.00126 72 4PY -0.00111 -0.00027 -0.00127 -0.00965 -0.00313 73 4PZ -0.00026 -0.00004 -0.00133 -0.00287 -0.00068 74 10 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00027 75 2S 0.00000 -0.00039 0.00000 0.00000 -0.00401 76 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 77 3PY 0.00000 0.00000 0.00000 -0.00004 0.00000 78 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00207 79 4PX 0.00000 0.00000 -0.00039 0.00000 0.00000 80 4PY -0.00004 0.00000 0.00000 -0.00075 0.00000 81 4PZ 0.00000 -0.00207 0.00000 0.00000 -0.02192 66 67 68 69 70 66 9 Cl 1S 0.74034 67 2S 0.47263 0.44328 68 3PX 0.00000 0.00000 0.56329 69 3PY 0.00000 0.00000 0.00000 0.39760 70 3PZ 0.00000 0.00000 0.00000 0.00000 0.56533 71 4PX 0.00000 0.00000 0.35971 0.00000 0.00000 72 4PY 0.00000 0.00000 0.00000 0.23471 0.00000 73 4PZ 0.00000 0.00000 0.00000 0.00000 0.36146 74 10 Cl 1S 0.00000 0.00002 0.00000 0.00000 0.00000 75 2S 0.00002 0.00023 -0.00004 -0.00014 -0.00018 76 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 77 3PY 0.00000 -0.00038 0.00000 0.00000 0.00000 78 3PZ 0.00000 0.00001 0.00000 0.00000 0.00000 79 4PX -0.00001 -0.00013 0.00000 -0.00012 -0.00012 80 4PY -0.00024 -0.00392 -0.00011 -0.00073 -0.00035 81 4PZ -0.00001 0.00018 -0.00011 -0.00037 -0.00012 71 72 73 74 75 71 4PX 0.56815 72 4PY 0.00000 0.35469 73 4PZ 0.00000 0.00000 0.56931 74 10 Cl 1S -0.00003 -0.00011 -0.00011 0.73942 75 2S -0.00039 -0.00129 -0.00193 0.47052 0.43872 76 3PX 0.00000 -0.00010 -0.00008 0.00000 0.00000 77 3PY -0.00007 -0.00111 -0.00026 0.00000 0.00000 78 3PZ -0.00009 -0.00028 -0.00004 0.00000 0.00000 79 4PX -0.00034 -0.00127 -0.00133 0.00000 0.00000 80 4PY -0.00083 -0.00961 -0.00289 0.00000 0.00000 81 4PZ -0.00127 -0.00315 -0.00069 0.00000 0.00000 76 77 78 79 80 76 3PX 0.52877 77 3PY 0.00000 0.54427 78 3PZ 0.00000 0.00000 0.45176 79 4PX 0.33258 0.00000 0.00000 0.52161 80 4PY 0.00000 0.34694 0.00000 0.00000 0.54682 81 4PZ 0.00000 0.00000 0.27724 0.00000 0.00000 81 81 4PZ 0.42884 Gross orbital populations: 1 1 1 Si 1S 0.68001 2 2S 0.45556 3 3PX 0.45354 4 3PY 0.47725 5 3PZ 0.49400 6 4PX 0.15086 7 4PY 0.12614 8 4PZ 0.12810 9 2 N 1S 1.99866 10 2S 0.79614 11 3S 0.95281 12 4PX 1.00766 13 4PY 0.73749 14 4PZ 1.23801 15 5PX 0.37208 16 5PY 0.34968 17 5PZ 0.59903 18 3 Si 1S 0.68001 19 2S 0.45556 20 3PX 0.45354 21 3PY 0.47725 22 3PZ 0.49400 23 4PX 0.15086 24 4PY 0.12614 25 4PZ 0.12810 26 4 Cl 1S 1.18125 27 2S 0.81251 28 3PX 0.88977 29 3PY 0.91154 30 3PZ 0.78017 31 4PX 0.90596 32 4PY 0.93541 33 4PZ 0.78353 34 5 Cl 1S 1.18215 35 2S 0.81585 36 3PX 0.93797 37 3PY 0.70281 38 3PZ 0.94116 39 4PX 0.96064 40 4PY 0.69337 41 4PZ 0.96625 42 6 Cl 1S 1.18125 43 2S 0.81251 44 3PX 0.88974 45 3PY 0.91174 46 3PZ 0.78002 47 4PX 0.90592 48 4PY 0.93559 49 4PZ 0.78334 50 7 Cl 1S 1.18684 51 2S 0.79643 52 3PX 0.99086 53 3PY 0.52938 54 3PZ 1.01306 55 4PX 0.95757 56 4PY 0.36305 57 4PZ 0.97945 58 8 Cl 1S 1.18125 59 2S 0.81251 60 3PX 0.88975 61 3PY 0.91151 62 3PZ 0.78022 63 4PX 0.90594 64 4PY 0.93537 65 4PZ 0.78359 66 9 Cl 1S 1.18215 67 2S 0.81585 68 3PX 0.93797 69 3PY 0.70281 70 3PZ 0.94116 71 4PX 0.96064 72 4PY 0.69337 73 4PZ 0.96625 74 10 Cl 1S 1.18125 75 2S 0.81251 76 3PX 0.88976 77 3PY 0.91177 78 3PZ 0.77997 79 4PX 0.90594 80 4PY 0.93562 81 4PZ 0.78328 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Si 2.311975 0.026324 -0.110317 0.267493 0.252786 0.267479 2 N 0.026324 8.157354 0.026324 -0.046432 -0.030216 -0.046402 3 Si -0.110317 0.026324 2.311975 -0.003069 -0.005562 -0.003072 4 Cl 0.267493 -0.046432 -0.003069 7.054794 -0.033861 -0.036339 5 Cl 0.252786 -0.030216 -0.005562 -0.033861 7.059029 -0.033897 6 Cl 0.267479 -0.046402 -0.003072 -0.036339 -0.033897 7.054780 7 Cl -0.038581 0.087659 -0.038581 -0.002458 0.000398 -0.002451 8 Cl -0.003069 -0.046428 0.267492 0.000011 0.000000 -0.000002 9 Cl -0.005562 -0.030216 0.252786 0.000000 -0.008481 0.000000 10 Cl -0.003072 -0.046406 0.267480 -0.000002 0.000000 0.000011 7 8 9 10 1 Si -0.038581 -0.003069 -0.005562 -0.003072 2 N 0.087659 -0.046428 -0.030216 -0.046406 3 Si -0.038581 0.267492 0.252786 0.267480 4 Cl -0.002458 0.000011 0.000000 -0.000002 5 Cl 0.000398 0.000000 -0.008481 0.000000 6 Cl -0.002451 -0.000002 0.000000 0.000011 7 Cl 6.815167 -0.002461 0.000398 -0.002448 8 Cl -0.002461 7.054797 -0.033862 -0.036339 9 Cl 0.000398 -0.033862 7.059029 -0.033896 10 Cl -0.002448 -0.036339 -0.033896 7.054777 Mulliken atomic charges: 1 1 Si 1.034543 2 N -1.051563 3 Si 1.034543 4 Cl -0.200137 5 Cl -0.200196 6 Cl -0.200107 7 Cl 0.183358 8 Cl -0.200139 9 Cl -0.200196 10 Cl -0.200105 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Si 1.034543 2 N -1.051563 3 Si 1.034543 4 Cl -0.200137 5 Cl -0.200196 6 Cl -0.200107 7 Cl 0.183358 8 Cl -0.200139 9 Cl -0.200196 10 Cl -0.200105 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 Si 2.021959 2 N -1.162646 3 Si 2.021959 4 Cl -0.485411 5 Cl -0.447947 6 Cl -0.485443 7 Cl -0.043669 8 Cl -0.485396 9 Cl -0.447947 10 Cl -0.485458 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Si 2.021959 2 N -1.162646 3 Si 2.021959 4 Cl -0.485411 5 Cl -0.447947 6 Cl -0.485443 7 Cl -0.043669 8 Cl -0.485396 9 Cl -0.447947 10 Cl -0.485458 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 1948.6654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.5021 Z= 0.0013 Tot= 0.5021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.0387 YY= -116.1282 ZZ= -120.5244 XY= 0.0000 XZ= -0.0001 YZ= -0.0044 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1416 YY= 3.7689 ZZ= -0.6273 XY= 0.0000 XZ= -0.0001 YZ= -0.0044 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -23.5216 ZZZ= -0.0044 XYY= 0.0000 XXY= 3.7794 XXZ= 0.0005 XZZ= 0.0000 YZZ= 3.0012 YYZ= 0.0186 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3125.7084 YYYY= -1302.0461 ZZZZ= -1014.0257 XXXY= 0.0000 XXXZ= 0.0002 YYYX= 0.0000 YYYZ= -0.0330 ZZZX= -0.0045 ZZZY= -0.0009 XXYY= -751.5873 XXZZ= -712.5378 YYZZ= -396.9223 XXYZ= -0.0203 YYXZ= 0.0023 ZZXY= 0.0000 N-N= 2.810582725257D+02 E-N=-9.143687527935D+02 KE= 9.717115466895D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.449936 22.055827 2 O -0.989212 1.269138 3 O -0.898853 0.456075 4 O -0.896415 0.492031 5 O -0.865768 0.553070 6 O -0.863332 0.561115 7 O -0.859076 0.553098 8 O -0.858722 0.556393 9 O -0.820315 1.121499 10 O -0.638952 0.903660 11 O -0.558321 0.808929 12 O -0.513990 0.968913 13 O -0.507466 0.874083 14 O -0.484121 0.862338 15 O -0.457426 0.797700 16 O -0.455509 0.770809 17 O -0.451772 0.865894 18 O -0.420205 0.942979 19 O -0.402126 0.855978 20 O -0.389670 0.918956 21 O -0.382639 0.876190 22 O -0.381361 0.843670 23 O -0.379999 0.868558 24 O -0.376367 0.930625 25 O -0.373881 0.909888 26 O -0.372300 0.881737 27 O -0.363202 0.909458 28 O -0.360812 0.925473 29 O -0.357558 0.943252 30 O -0.355945 0.938813 31 O -0.353870 0.979577 32 O -0.331579 1.389852 33 V -0.159813 1.626454 34 V -0.114921 1.181096 35 V -0.096435 1.172784 36 V -0.029409 0.971459 37 V -0.027042 0.992073 38 V -0.026011 1.106073 39 V -0.000768 1.123982 40 V 0.020624 1.315069 41 V 0.061902 1.183598 42 V 0.214691 0.860309 43 V 0.249962 0.907595 44 V 0.299611 0.952843 45 V 0.302673 1.096032 46 V 0.322927 0.917930 47 V 0.358167 1.505823 48 V 0.466817 1.996570 49 V 0.474165 1.902370 50 V 0.610699 1.593703 51 V 0.625868 1.620118 52 V 0.628697 1.648674 53 V 0.629837 1.706477 54 V 0.639559 1.849271 55 V 0.656274 1.596917 56 V 0.673930 1.638525 57 V 0.681121 1.626752 58 V 0.684578 1.731189 59 V 0.701280 1.654706 60 V 0.704464 1.707264 61 V 0.706460 1.749653 62 V 0.720265 1.721290 63 V 0.731346 1.691019 64 V 0.744859 1.706749 65 V 0.767645 1.706855 66 V 0.772651 1.693136 67 V 0.783538 1.706597 68 V 0.793158 1.841066 69 V 0.794599 2.050730 70 V 0.833961 1.870753 71 V 0.864847 1.907844 72 V 1.172619 3.268335 73 V 4.165821 1.759459 74 V 6.153153 2.503945 75 V 6.331694 2.408960 76 V 6.607921 2.640397 77 V 7.358269 2.860345 78 V 7.527545 2.903167 79 V 8.519652 3.082640 80 V 12.157463 3.199736 81 V 13.390263 3.234313 Total kinetic energy from orbitals= 9.717115466895D+01 Exact polarizability: 91.008 0.000 119.125 0.000 0.003 99.247 Approx polarizability: 105.621 0.000 199.296 -0.001 0.001 154.499 ******************************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: SiNSi Frequency Storage needed: 20074 in NPA, 26596 in NBO ( 33554084 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Si 1 S Val( 3S) 0.86969 -0.24896 2 Si 1 S Ryd( 4S) 0.00177 6.37362 3 Si 1 px Val( 3p) 0.47994 -0.08481 4 Si 1 px Ryd( 4p) 0.00978 0.43177 5 Si 1 py Val( 3p) 0.53798 -0.12838 6 Si 1 py Ryd( 4p) 0.01474 0.49631 7 Si 1 pz Val( 3p) 0.55312 -0.13114 8 Si 1 pz Ryd( 4p) 0.01407 0.45017 9 N 2 S Cor( 1S) 1.99950 -14.31250 10 N 2 S Val( 2S) 1.59528 -0.83292 11 N 2 S Ryd( 3S) 0.00149 1.22460 12 N 2 px Val( 2p) 1.72520 -0.44020 13 N 2 px Ryd( 3p) 0.00440 1.25869 14 N 2 py Val( 2p) 1.18951 -0.36490 15 N 2 py Ryd( 3p) 0.00187 0.94376 16 N 2 pz Val( 2p) 1.87205 -0.37079 17 N 2 pz Ryd( 3p) 0.00214 0.58730 18 Si 3 S Val( 3S) 0.86969 -0.24896 19 Si 3 S Ryd( 4S) 0.00177 6.37362 20 Si 3 px Val( 3p) 0.47994 -0.08481 21 Si 3 px Ryd( 4p) 0.00978 0.43177 22 Si 3 py Val( 3p) 0.53798 -0.12838 23 Si 3 py Ryd( 4p) 0.01474 0.49631 24 Si 3 pz Val( 3p) 0.55312 -0.13114 25 Si 3 pz Ryd( 4p) 0.01407 0.45017 26 Cl 4 S Val( 3S) 1.89770 -0.77945 27 Cl 4 S Ryd( 4S) 0.00025 7.75540 28 Cl 4 px Val( 3p) 1.85357 -0.35990 29 Cl 4 px Ryd( 4p) 0.00035 0.86784 30 Cl 4 py Val( 3p) 1.88777 -0.36066 31 Cl 4 py Ryd( 4p) 0.00012 0.76553 32 Cl 4 pz Val( 3p) 1.66994 -0.36228 33 Cl 4 pz Ryd( 4p) 0.00032 0.96913 34 Cl 5 S Val( 3S) 1.89518 -0.78599 35 Cl 5 S Ryd( 4S) 0.00028 7.63172 36 Cl 5 px Val( 3p) 1.92699 -0.36871 37 Cl 5 px Ryd( 4p) 0.00018 0.74792 38 Cl 5 py Val( 3p) 1.53921 -0.37110 39 Cl 5 py Ryd( 4p) 0.00045 1.02887 40 Cl 5 pz Val( 3p) 1.93338 -0.36760 41 Cl 5 pz Ryd( 4p) 0.00006 0.72582 42 Cl 6 S Val( 3S) 1.89769 -0.77946 43 Cl 6 S Ryd( 4S) 0.00025 7.75578 44 Cl 6 px Val( 3p) 1.85352 -0.35992 45 Cl 6 px Ryd( 4p) 0.00035 0.86792 46 Cl 6 py Val( 3p) 1.88809 -0.36068 47 Cl 6 py Ryd( 4p) 0.00012 0.76534 48 Cl 6 pz Val( 3p) 1.66969 -0.36231 49 Cl 6 pz Ryd( 4p) 0.00032 0.96932 50 Cl 7 S Val( 3S) 1.90426 -0.80242 51 Cl 7 S Ryd( 4S) 0.00135 7.42793 52 Cl 7 px Val( 3p) 1.96631 -0.38716 53 Cl 7 px Ryd( 4p) 0.00115 0.94819 54 Cl 7 py Val( 3p) 0.94073 -0.33317 55 Cl 7 py Ryd( 4p) 0.00161 0.68098 56 Cl 7 pz Val( 3p) 1.99819 -0.38191 57 Cl 7 pz Ryd( 4p) 0.00130 0.65283 58 Cl 8 S Val( 3S) 1.89770 -0.77945 59 Cl 8 S Ryd( 4S) 0.00025 7.75534 60 Cl 8 px Val( 3p) 1.85354 -0.35991 61 Cl 8 px Ryd( 4p) 0.00035 0.86784 62 Cl 8 py Val( 3p) 1.88772 -0.36066 63 Cl 8 py Ryd( 4p) 0.00012 0.76555 64 Cl 8 pz Val( 3p) 1.67002 -0.36228 65 Cl 8 pz Ryd( 4p) 0.00032 0.96906 66 Cl 9 S Val( 3S) 1.89518 -0.78599 67 Cl 9 S Ryd( 4S) 0.00028 7.63171 68 Cl 9 px Val( 3p) 1.92699 -0.36871 69 Cl 9 px Ryd( 4p) 0.00018 0.74792 70 Cl 9 py Val( 3p) 1.53921 -0.37110 71 Cl 9 py Ryd( 4p) 0.00045 1.02887 72 Cl 9 pz Val( 3p) 1.93338 -0.36760 73 Cl 9 pz Ryd( 4p) 0.00006 0.72582 74 Cl 10 S Val( 3S) 1.89769 -0.77946 75 Cl 10 S Ryd( 4S) 0.00025 7.75584 76 Cl 10 px Val( 3p) 1.85355 -0.35992 77 Cl 10 px Ryd( 4p) 0.00035 0.86791 78 Cl 10 py Val( 3p) 1.88814 -0.36068 79 Cl 10 py Ryd( 4p) 0.00012 0.76531 80 Cl 10 pz Val( 3p) 1.66960 -0.36231 81 Cl 10 pz Ryd( 4p) 0.00032 0.96939 [ 90 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Si 1 1.51892 10.00000 2.44073 0.04035 12.48108 N 2 -1.39143 1.99950 6.38203 0.00990 8.39143 Si 3 1.51892 10.00000 2.44073 0.04035 12.48108 Cl 4 -0.31002 10.00000 7.30898 0.00103 17.31002 Cl 5 -0.29572 10.00000 7.29476 0.00096 17.29572 Cl 6 -0.31001 10.00000 7.30898 0.00103 17.31001 Cl 7 0.18510 10.00000 6.80949 0.00541 16.81490 Cl 8 -0.31002 10.00000 7.30898 0.00103 17.31002 Cl 9 -0.29572 10.00000 7.29476 0.00096 17.29572 Cl 10 -0.31001 10.00000 7.30898 0.00103 17.31001 ======================================================================= * Total * 0.00000 91.99950 61.89843 0.10207 154.00000 Natural Population -------------------------------------------------------- Effective Core 90.00000 Core 1.99950 ( 99.9750% of 2) Valence 61.89843 ( 99.8362% of 62) Natural Minimal Basis 153.89793 ( 99.9337% of 154) Natural Rydberg Basis 0.10207 ( 0.0663% of 154) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Si 1 [core]3S( 0.87)3p( 1.57)4p( 0.04) N 2 [core]2S( 1.60)2p( 4.79)3p( 0.01) Si 3 [core]3S( 0.87)3p( 1.57)4p( 0.04) Cl 4 [core]3S( 1.90)3p( 5.41) Cl 5 [core]3S( 1.90)3p( 5.40) Cl 6 [core]3S( 1.90)3p( 5.41) Cl 7 [core]3S( 1.90)3p( 4.91) Cl 8 [core]3S( 1.90)3p( 5.41) Cl 9 [core]3S( 1.90)3p( 5.40) Cl 10 [core]3S( 1.90)3p( 5.41) 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) 1.90 152.35160 1.64840 1 10 0 21 2 9 0.07 2(2) 1.90 152.35160 1.64840 1 10 0 21 2 9 0.07 3(1) 1.80 152.62863 1.37137 1 9 0 22 0 8 0.07 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 90.00000 Core 1.99950 ( 99.975% of 2) Valence Lewis 60.62913 ( 97.789% of 62) ================== ============================ Total Lewis 152.62863 ( 99.110% of 154) ----------------------------------------------------- Valence non-Lewis 1.27009 ( 0.825% of 154) Rydberg non-Lewis 0.10128 ( 0.066% of 154) ================== ============================ Total non-Lewis 1.37137 ( 0.890% of 154) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97874) BD ( 1)Si 1 - N 2 ( 16.38%) 0.4047*Si 1 s( 28.94%)p 2.46( 71.06%) -0.5353 -0.0534 -0.7985 -0.0176 0.2692 0.0165 -0.0001 0.0000 ( 83.62%) 0.9144* N 2 s( 43.49%)p 1.30( 56.51%) 0.0002 -0.6594 -0.0044 0.7066 -0.0254 -0.2551 0.0051 -0.0001 0.0000 2. (1.96536) BD ( 1)Si 1 -Cl 4 ( 27.93%) 0.5285*Si 1 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 -0.4227 -0.0249 -0.2880 -0.0125 -0.7053 -0.0478 ( 72.07%) 0.8489*Cl 4 s( 16.42%)p 5.09( 83.58%) 0.4052 0.0038 0.4198 0.0039 0.3063 0.0015 0.7521 0.0044 3. (1.96254) BD ( 1)Si 1 -Cl 5 ( 28.05%) 0.5296*Si 1 s( 23.78%)p 3.20( 76.22%) -0.4874 0.0146 0.0309 0.0099 -0.8709 -0.0518 0.0005 0.0000 ( 71.95%) 0.8482*Cl 5 s( 16.50%)p 5.06( 83.50%) -0.4062 -0.0046 -0.0298 -0.0002 0.9133 0.0059 -0.0004 0.0000 4. (1.96536) BD ( 1)Si 1 -Cl 6 ( 27.93%) 0.5285*Si 1 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 -0.4226 -0.0249 -0.2872 -0.0125 0.7057 0.0478 ( 72.07%) 0.8489*Cl 6 s( 16.43%)p 5.09( 83.57%) 0.4053 0.0038 0.4198 0.0039 0.3052 0.0015 -0.7525 -0.0044 5. (1.97874) BD ( 1) N 2 -Si 3 ( 83.62%) 0.9144* N 2 s( 43.49%)p 1.30( 56.51%) -0.0002 0.6594 0.0044 0.7066 -0.0254 0.2551 -0.0051 0.0001 0.0000 ( 16.38%) 0.4047*Si 3 s( 28.94%)p 2.46( 71.06%) 0.5353 0.0534 -0.7985 -0.0176 -0.2692 -0.0165 0.0001 0.0000 6. (1.97944) BD ( 1) N 2 -Cl 7 ( 57.37%) 0.7574* N 2 s( 13.00%)p 6.69( 87.00%) 0.0003 -0.3606 0.0034 0.0000 0.0000 0.9324 0.0239 -0.0005 0.0000 ( 42.63%) 0.6529*Cl 7 s( 7.19%)p12.90( 92.81%) -0.2657 0.0369 0.0000 0.0000 -0.9625 -0.0409 0.0006 0.0000 7. (1.96536) BD ( 1)Si 3 -Cl 8 ( 27.93%) 0.5285*Si 3 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 0.4228 0.0249 -0.2882 -0.0125 -0.7052 -0.0478 ( 72.07%) 0.8489*Cl 8 s( 16.42%)p 5.09( 83.58%) 0.4052 0.0038 -0.4198 -0.0039 0.3065 0.0015 0.7520 0.0044 8. (1.96254) BD ( 1)Si 3 -Cl 9 ( 28.05%) 0.5296*Si 3 s( 23.78%)p 3.20( 76.22%) -0.4874 0.0146 -0.0309 -0.0099 -0.8709 -0.0518 0.0007 0.0000 ( 71.95%) 0.8482*Cl 9 s( 16.50%)p 5.06( 83.50%) -0.4062 -0.0046 0.0298 0.0002 0.9133 0.0059 -0.0007 0.0000 9. (1.96536) BD ( 1)Si 3 -Cl 10 ( 27.93%) 0.5285*Si 3 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 0.4225 0.0249 -0.2870 -0.0125 0.7058 0.0478 ( 72.07%) 0.8489*Cl 10 s( 16.43%)p 5.09( 83.57%) 0.4053 0.0038 -0.4198 -0.0039 0.3050 0.0015 -0.7526 -0.0044 10. (1.99950) CR ( 1) N 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0004 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 11. (1.87326) LP ( 1) N 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.0000 0.0000 -0.0004 0.0000 -0.9997 -0.0255 12. (1.98370) LP ( 1)Cl 4 s( 83.35%)p 0.20( 16.65%) 0.9130 -0.0020 -0.2311 0.0000 -0.1351 0.0002 -0.3079 0.0005 13. (1.93498) LP ( 2)Cl 4 s( 0.21%)p99.99( 99.79%) 0.0456 0.0009 0.8736 -0.0001 -0.2704 0.0000 -0.4020 0.0004 14. (1.93053) LP ( 3)Cl 4 s( 0.02%)p99.99( 99.98%) 0.0128 -0.0004 0.0847 -0.0004 0.9027 -0.0012 -0.4217 0.0004 15. (1.98223) LP ( 1)Cl 5 s( 83.47%)p 0.20( 16.53%) 0.9136 -0.0021 0.0070 -0.0001 0.4065 -0.0003 -0.0003 0.0000 16. (1.93338) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 -0.0018 0.0000 0.0004 0.0000 1.0000 -0.0010 17. (1.92748) LP ( 3)Cl 5 s( 0.03%)p99.99( 99.97%) 0.0185 -0.0007 -0.9995 0.0009 -0.0244 -0.0003 -0.0018 0.0000 18. (1.98369) LP ( 1)Cl 6 s( 83.35%)p 0.20( 16.65%) 0.9130 -0.0020 -0.2310 0.0000 -0.1348 0.0002 0.3081 -0.0005 19. (1.93495) LP ( 2)Cl 6 s( 0.21%)p99.99( 99.79%) 0.0454 0.0009 0.8735 -0.0001 -0.2712 0.0000 0.4018 -0.0004 20. (1.93054) LP ( 3)Cl 6 s( 0.02%)p99.99( 99.98%) 0.0130 -0.0004 0.0860 -0.0004 0.9028 -0.0012 0.4211 -0.0004 21. (1.99829) LP ( 1)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 0.0000 0.0000 -0.0007 0.0000 -1.0000 0.0072 22. (1.98464) LP ( 2)Cl 7 s( 92.94%)p 0.08( 7.06%) 0.9640 0.0043 0.0000 0.0000 -0.2657 -0.0051 0.0004 0.0000 23. (1.96654) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9999 -0.0108 0.0000 0.0000 0.0000 0.0000 24. (1.98370) LP ( 1)Cl 8 s( 83.35%)p 0.20( 16.65%) 0.9130 -0.0020 0.2312 0.0000 -0.1352 0.0002 -0.3078 0.0005 25. (1.93498) LP ( 2)Cl 8 s( 0.21%)p99.99( 99.79%) 0.0456 0.0009 -0.8736 0.0001 -0.2705 0.0000 -0.4020 0.0004 26. (1.93054) LP ( 3)Cl 8 s( 0.02%)p99.99( 99.98%) 0.0128 -0.0004 -0.0847 0.0004 0.9026 -0.0012 -0.4220 0.0004 27. (1.98223) LP ( 1)Cl 9 s( 83.47%)p 0.20( 16.53%) 0.9136 -0.0021 -0.0070 0.0001 0.4065 -0.0003 -0.0004 0.0000 28. (1.93338) LP ( 2)Cl 9 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.0019 0.0000 0.0007 0.0000 1.0000 -0.0010 29. (1.92748) LP ( 3)Cl 9 s( 0.03%)p99.99( 99.97%) 0.0185 -0.0007 0.9995 -0.0009 -0.0244 -0.0003 -0.0019 0.0000 30. (1.98369) LP ( 1)Cl 10 s( 83.35%)p 0.20( 16.65%) 0.9130 -0.0020 0.2310 0.0000 -0.1347 0.0002 0.3082 -0.0005 31. (1.93495) LP ( 2)Cl 10 s( 0.21%)p99.99( 99.79%) 0.0454 0.0009 -0.8735 0.0001 -0.2711 0.0000 0.4017 -0.0004 32. (1.93054) LP ( 3)Cl 10 s( 0.02%)p99.99( 99.98%) 0.0129 -0.0004 -0.0860 0.0004 0.9030 -0.0012 0.4208 -0.0004 33. (0.01659) RY*( 1)Si 1 s( 0.26%)p99.99( 99.74%) 0.0025 0.0513 -0.0046 -0.0673 0.0577 -0.9947 0.0000 -0.0001 34. (0.01486) RY*( 2)Si 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0007 0.0000 -0.0001 -0.0676 0.9977 35. (0.01106) RY*( 3)Si 1 s( 4.63%)p20.58( 95.37%) 0.0176 0.2146 -0.0466 0.9739 0.0065 -0.0542 0.0000 0.0006 36. (0.00134) RY*( 4)Si 1 s( 94.81%)p 0.05( 5.19%) -0.0128 0.9736 -0.0452 -0.2129 0.0155 0.0657 0.0000 -0.0001 37. (0.00178) RY*( 1) N 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0359 0.9994 0.0000 0.0000 0.0000 0.0000 38. (0.00151) RY*( 2) N 2 s( 94.18%)p 0.06( 5.82%) 0.0000 -0.0081 0.9704 0.0000 0.0000 -0.0005 -0.2412 0.0000 -0.0006 39. (0.00117) RY*( 3) N 2 s( 5.84%)p16.13( 94.16%) 0.0000 0.0138 0.2412 0.0000 0.0000 -0.0204 0.9702 0.0000 -0.0007 40. (0.00093) RY*( 4) N 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0006 -0.0255 0.9997 41. (0.01659) RY*( 1)Si 3 s( 0.26%)p99.99( 99.74%) 0.0025 0.0513 0.0046 0.0673 0.0577 -0.9947 0.0000 0.0000 42. (0.01486) RY*( 2)Si 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0676 0.9977 43. (0.01106) RY*( 3)Si 3 s( 4.63%)p20.58( 95.37%) 0.0176 0.2146 0.0466 -0.9739 0.0065 -0.0542 0.0000 0.0006 44. (0.00134) RY*( 4)Si 3 s( 94.81%)p 0.05( 5.19%) -0.0128 0.9736 0.0452 0.2129 0.0155 0.0657 0.0000 -0.0001 45. (0.00072) RY*( 1)Cl 4 s( 25.03%)p 3.00( 74.97%) 0.0026 0.5003 0.0009 -0.5898 0.0009 -0.1599 0.0022 -0.6134 46. (0.00018) RY*( 2)Cl 4 s( 1.52%)p64.89( 98.48%) 0.0003 0.1232 -0.0002 0.6967 -0.0004 -0.5672 -0.0005 -0.4216 47. (0.00007) RY*( 3)Cl 4 s( 1.19%)p83.36( 98.81%) 48. (0.00001) RY*( 4)Cl 4 s( 72.27%)p 0.38( 27.73%) 49. (0.00066) RY*( 1)Cl 5 s( 27.98%)p 2.57( 72.02%) 0.0023 0.5290 -0.0008 -0.2587 -0.0017 0.8082 0.0000 -0.0003 50. (0.00014) RY*( 2)Cl 5 s( 4.96%)p19.15( 95.04%) 0.0004 0.2228 0.0006 0.9613 0.0005 0.1619 0.0000 -0.0002 51. (0.00006) RY*( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 52. (0.00003) RY*( 4)Cl 5 s( 67.05%)p 0.49( 32.95%) 53. (0.00072) RY*( 1)Cl 6 s( 25.03%)p 3.00( 74.97%) 0.0026 0.5003 0.0009 -0.5898 0.0009 -0.1591 -0.0022 0.6136 54. (0.00018) RY*( 2)Cl 6 s( 1.52%)p64.76( 98.48%) 0.0003 0.1233 -0.0002 0.6967 -0.0004 -0.5667 0.0005 0.4222 55. (0.00007) RY*( 3)Cl 6 s( 1.19%)p83.18( 98.81%) 56. (0.00001) RY*( 4)Cl 6 s( 72.26%)p 0.38( 27.74%) 57. (0.00120) RY*( 1)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 0.0001 0.0000 -0.0008 -0.0072 -1.0000 58. (0.00092) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0108 0.9999 0.0000 0.0000 0.0000 0.0001 59. (0.00032) RY*( 3)Cl 7 s( 43.71%)p 1.29( 56.29%) 0.0082 0.6611 0.0000 0.0000 0.0549 -0.7483 0.0000 0.0008 60. (0.00004) RY*( 4)Cl 7 s( 56.16%)p 0.78( 43.84%) 61. (0.00072) RY*( 1)Cl 8 s( 25.03%)p 3.00( 74.97%) 0.0026 0.5003 -0.0009 0.5899 0.0009 -0.1601 0.0022 -0.6133 62. (0.00018) RY*( 2)Cl 8 s( 1.52%)p64.82( 98.48%) 0.0003 0.1233 0.0002 -0.6966 -0.0004 -0.5674 -0.0005 -0.4215 63. (0.00007) RY*( 3)Cl 8 s( 1.19%)p83.37( 98.81%) 64. (0.00001) RY*( 4)Cl 8 s( 72.27%)p 0.38( 27.73%) 65. (0.00066) RY*( 1)Cl 9 s( 27.98%)p 2.57( 72.02%) 0.0023 0.5290 0.0008 0.2587 -0.0017 0.8082 0.0000 -0.0005 66. (0.00014) RY*( 2)Cl 9 s( 4.96%)p19.15( 95.04%) 0.0004 0.2228 -0.0006 -0.9613 0.0005 0.1619 0.0000 -0.0003 67. (0.00006) RY*( 3)Cl 9 s( 0.00%)p 1.00(100.00%) 68. (0.00003) RY*( 4)Cl 9 s( 67.05%)p 0.49( 32.95%) 69. (0.00072) RY*( 1)Cl 10 s( 25.03%)p 3.00( 74.97%) 0.0026 0.5003 -0.0009 0.5897 0.0009 -0.1589 -0.0022 0.6138 70. (0.00018) RY*( 2)Cl 10 s( 1.52%)p64.84( 98.48%) 0.0003 0.1232 0.0002 -0.6968 -0.0004 -0.5665 0.0005 0.4223 71. (0.00007) RY*( 3)Cl 10 s( 1.19%)p83.18( 98.81%) 72. (0.00001) RY*( 4)Cl 10 s( 72.26%)p 0.38( 27.74%) 73. (0.16572) BD*( 1)Si 1 - N 2 ( 83.62%) 0.9144*Si 1 s( 28.94%)p 2.46( 71.06%) -0.5353 -0.0534 -0.7985 -0.0176 0.2692 0.0165 -0.0001 0.0000 ( 16.38%) -0.4047* N 2 s( 43.49%)p 1.30( 56.51%) 0.0002 -0.6594 -0.0044 0.7066 -0.0254 -0.2551 0.0051 -0.0001 0.0000 74. (0.15548) BD*( 1)Si 1 -Cl 4 ( 72.07%) 0.8489*Si 1 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 -0.4227 -0.0249 -0.2880 -0.0125 -0.7053 -0.0478 ( 27.93%) -0.5285*Cl 4 s( 16.42%)p 5.09( 83.58%) 0.4052 0.0038 0.4198 0.0039 0.3063 0.0015 0.7521 0.0044 75. (0.14171) BD*( 1)Si 1 -Cl 5 ( 71.95%) 0.8482*Si 1 s( 23.78%)p 3.20( 76.22%) -0.4874 0.0146 0.0309 0.0099 -0.8709 -0.0518 0.0005 0.0000 ( 28.05%) -0.5296*Cl 5 s( 16.50%)p 5.06( 83.50%) -0.4062 -0.0046 -0.0298 -0.0002 0.9133 0.0059 -0.0004 0.0000 76. (0.15547) BD*( 1)Si 1 -Cl 6 ( 72.07%) 0.8489*Si 1 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 -0.4226 -0.0249 -0.2872 -0.0125 0.7057 0.0478 ( 27.93%) -0.5285*Cl 6 s( 16.43%)p 5.09( 83.57%) 0.4053 0.0038 0.4198 0.0039 0.3052 0.0015 -0.7525 -0.0044 77. (0.16572) BD*( 1) N 2 -Si 3 ( 16.38%) 0.4047* N 2 s( 43.49%)p 1.30( 56.51%) 0.0002 -0.6594 -0.0044 -0.7066 0.0254 -0.2551 0.0051 -0.0001 0.0000 ( 83.62%) -0.9144*Si 3 s( 28.94%)p 2.46( 71.06%) -0.5353 -0.0534 0.7985 0.0176 0.2692 0.0165 -0.0001 0.0000 78. (0.03333) BD*( 1) N 2 -Cl 7 ( 42.63%) 0.6529* N 2 s( 13.00%)p 6.69( 87.00%) -0.0003 0.3606 -0.0034 0.0000 0.0000 -0.9324 -0.0239 0.0005 0.0000 ( 57.37%) -0.7574*Cl 7 s( 7.19%)p12.90( 92.81%) 0.2657 -0.0369 0.0000 0.0000 0.9625 0.0409 -0.0006 0.0000 79. (0.15547) BD*( 1)Si 3 -Cl 8 ( 72.07%) 0.8489*Si 3 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 0.4228 0.0249 -0.2882 -0.0125 -0.7052 -0.0478 ( 27.93%) -0.5285*Cl 8 s( 16.42%)p 5.09( 83.58%) 0.4052 0.0038 -0.4198 -0.0039 0.3065 0.0015 0.7520 0.0044 80. (0.14171) BD*( 1)Si 3 -Cl 9 ( 71.95%) 0.8482*Si 3 s( 23.78%)p 3.20( 76.22%) -0.4874 0.0146 -0.0309 -0.0099 -0.8709 -0.0518 0.0007 0.0000 ( 28.05%) -0.5296*Cl 9 s( 16.50%)p 5.06( 83.50%) -0.4062 -0.0046 0.0298 0.0002 0.9133 0.0059 -0.0007 0.0000 81. (0.15548) BD*( 1)Si 3 -Cl 10 ( 72.07%) 0.8489*Si 3 s( 23.79%)p 3.20( 76.21%) 0.4875 -0.0132 0.4225 0.0249 -0.2870 -0.0125 0.7058 0.0478 ( 27.93%) -0.5285*Cl 10 s( 16.43%)p 5.09( 83.57%) 0.4053 0.0038 -0.4198 -0.0039 0.3050 0.0015 -0.7526 -0.0044 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 2. BD ( 1)Si 1 -Cl 4 144.3 215.2 -- -- -- 34.7 36.0 1.1 4. BD ( 1)Si 1 -Cl 6 35.6 215.1 -- -- -- 145.4 35.9 1.1 7. BD ( 1)Si 3 -Cl 8 144.3 324.8 -- -- -- 34.7 144.0 1.1 9. BD ( 1)Si 3 -Cl 10 35.6 324.9 -- -- -- 145.4 144.1 1.1 11. LP ( 1) N 2 -- -- 180.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 113.7 342.8 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 115.0 84.7 -- -- -- -- 16. LP ( 2)Cl 5 -- -- 0.1 166.9 -- -- -- -- 17. LP ( 3)Cl 5 -- -- 90.1 181.4 -- -- -- -- 19. LP ( 2)Cl 6 -- -- 66.3 342.7 -- -- -- -- 20. LP ( 3)Cl 6 -- -- 65.1 84.6 -- -- -- -- 21. LP ( 1)Cl 7 -- -- 180.0 0.0 -- -- -- -- 23. LP ( 3)Cl 7 -- -- 90.0 0.0 -- -- -- -- 25. LP ( 2)Cl 8 -- -- 113.7 197.2 -- -- -- -- 26. LP ( 3)Cl 8 -- -- 115.0 95.3 -- -- -- -- 28. LP ( 2)Cl 9 -- -- 0.1 20.7 -- -- -- -- 29. LP ( 3)Cl 9 -- -- 90.1 358.6 -- -- -- -- 31. LP ( 2)Cl 10 -- -- 66.3 197.2 -- -- -- -- 32. LP ( 3)Cl 10 -- -- 65.1 95.4 -- -- -- -- 74. BD*( 1)Si 1 -Cl 4 144.3 215.2 -- -- -- 34.7 36.0 1.1 76. BD*( 1)Si 1 -Cl 6 35.6 215.1 -- -- -- 145.4 35.9 1.1 79. BD*( 1)Si 3 -Cl 8 144.3 324.8 -- -- -- 34.7 144.0 1.1 81. BD*( 1)Si 3 -Cl 10 35.6 324.9 -- -- -- 145.4 144.1 1.1 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 - N 2 / 43. RY*( 3)Si 3 0.77 1.63 0.032 1. BD ( 1)Si 1 - N 2 / 74. BD*( 1)Si 1 -Cl 4 1.18 0.77 0.028 1. BD ( 1)Si 1 - N 2 / 75. BD*( 1)Si 1 -Cl 5 1.09 0.77 0.027 1. BD ( 1)Si 1 - N 2 / 76. BD*( 1)Si 1 -Cl 6 1.18 0.77 0.028 1. BD ( 1)Si 1 - N 2 / 77. BD*( 1) N 2 -Si 3 1.76 1.03 0.040 2. BD ( 1)Si 1 -Cl 4 / 35. RY*( 3)Si 1 0.79 1.47 0.031 2. BD ( 1)Si 1 -Cl 4 / 36. RY*( 4)Si 1 1.09 6.48 0.076 2. BD ( 1)Si 1 -Cl 4 / 73. BD*( 1)Si 1 - N 2 3.45 0.87 0.051 2. BD ( 1)Si 1 -Cl 4 / 75. BD*( 1)Si 1 -Cl 5 2.69 0.61 0.037 2. BD ( 1)Si 1 -Cl 4 / 76. BD*( 1)Si 1 -Cl 6 3.29 0.61 0.041 3. BD ( 1)Si 1 -Cl 5 / 33. RY*( 1)Si 1 0.54 1.17 0.023 3. BD ( 1)Si 1 -Cl 5 / 35. RY*( 3)Si 1 0.63 1.48 0.027 3. BD ( 1)Si 1 -Cl 5 / 36. RY*( 4)Si 1 1.09 6.50 0.076 3. BD ( 1)Si 1 -Cl 5 / 73. BD*( 1)Si 1 - N 2 3.62 0.88 0.052 3. BD ( 1)Si 1 -Cl 5 / 74. BD*( 1)Si 1 -Cl 4 2.83 0.62 0.039 3. BD ( 1)Si 1 -Cl 5 / 76. BD*( 1)Si 1 -Cl 6 2.83 0.62 0.039 3. BD ( 1)Si 1 -Cl 5 / 78. BD*( 1) N 2 -Cl 7 1.68 0.55 0.027 4. BD ( 1)Si 1 -Cl 6 / 35. RY*( 3)Si 1 0.79 1.47 0.031 4. BD ( 1)Si 1 -Cl 6 / 36. RY*( 4)Si 1 1.09 6.48 0.076 4. BD ( 1)Si 1 -Cl 6 / 73. BD*( 1)Si 1 - N 2 3.45 0.87 0.051 4. BD ( 1)Si 1 -Cl 6 / 74. BD*( 1)Si 1 -Cl 4 3.29 0.61 0.041 4. BD ( 1)Si 1 -Cl 6 / 75. BD*( 1)Si 1 -Cl 5 2.69 0.61 0.037 5. BD ( 1) N 2 -Si 3 / 35. RY*( 3)Si 1 0.77 1.63 0.032 5. BD ( 1) N 2 -Si 3 / 73. BD*( 1)Si 1 - N 2 1.76 1.03 0.040 5. BD ( 1) N 2 -Si 3 / 79. BD*( 1)Si 3 -Cl 8 1.18 0.77 0.028 5. BD ( 1) N 2 -Si 3 / 80. BD*( 1)Si 3 -Cl 9 1.09 0.77 0.027 5. BD ( 1) N 2 -Si 3 / 81. BD*( 1)Si 3 -Cl 10 1.18 0.77 0.028 6. BD ( 1) N 2 -Cl 7 / 35. RY*( 3)Si 1 0.54 1.51 0.025 6. BD ( 1) N 2 -Cl 7 / 43. RY*( 3)Si 3 0.54 1.51 0.025 6. BD ( 1) N 2 -Cl 7 / 75. BD*( 1)Si 1 -Cl 5 3.11 0.65 0.041 6. BD ( 1) N 2 -Cl 7 / 80. BD*( 1)Si 3 -Cl 9 3.11 0.65 0.041 7. BD ( 1)Si 3 -Cl 8 / 43. RY*( 3)Si 3 0.79 1.47 0.031 7. BD ( 1)Si 3 -Cl 8 / 44. RY*( 4)Si 3 1.09 6.48 0.076 7. BD ( 1)Si 3 -Cl 8 / 77. BD*( 1) N 2 -Si 3 3.45 0.87 0.051 7. BD ( 1)Si 3 -Cl 8 / 80. BD*( 1)Si 3 -Cl 9 2.69 0.61 0.037 7. BD ( 1)Si 3 -Cl 8 / 81. BD*( 1)Si 3 -Cl 10 3.29 0.61 0.041 8. BD ( 1)Si 3 -Cl 9 / 41. RY*( 1)Si 3 0.54 1.17 0.023 8. BD ( 1)Si 3 -Cl 9 / 43. RY*( 3)Si 3 0.63 1.48 0.027 8. BD ( 1)Si 3 -Cl 9 / 44. RY*( 4)Si 3 1.09 6.50 0.076 8. BD ( 1)Si 3 -Cl 9 / 77. BD*( 1) N 2 -Si 3 3.62 0.88 0.052 8. BD ( 1)Si 3 -Cl 9 / 78. BD*( 1) N 2 -Cl 7 1.68 0.55 0.027 8. BD ( 1)Si 3 -Cl 9 / 79. BD*( 1)Si 3 -Cl 8 2.83 0.62 0.039 8. BD ( 1)Si 3 -Cl 9 / 81. BD*( 1)Si 3 -Cl 10 2.83 0.62 0.039 9. BD ( 1)Si 3 -Cl 10 / 43. RY*( 3)Si 3 0.79 1.47 0.031 9. BD ( 1)Si 3 -Cl 10 / 44. RY*( 4)Si 3 1.10 6.48 0.076 9. BD ( 1)Si 3 -Cl 10 / 77. BD*( 1) N 2 -Si 3 3.45 0.87 0.051 9. BD ( 1)Si 3 -Cl 10 / 79. BD*( 1)Si 3 -Cl 8 3.29 0.61 0.041 9. BD ( 1)Si 3 -Cl 10 / 80. BD*( 1)Si 3 -Cl 9 2.69 0.61 0.037 10. CR ( 1) N 2 / 35. RY*( 3)Si 1 1.75 15.16 0.146 10. CR ( 1) N 2 / 43. RY*( 3)Si 3 1.75 15.16 0.146 10. CR ( 1) N 2 / 78. BD*( 1) N 2 -Cl 7 1.50 14.22 0.132 11. LP ( 1) N 2 / 57. RY*( 1)Cl 7 0.57 1.02 0.022 11. LP ( 1) N 2 / 74. BD*( 1)Si 1 -Cl 4 8.41 0.36 0.049 11. LP ( 1) N 2 / 76. BD*( 1)Si 1 -Cl 6 8.41 0.36 0.049 11. LP ( 1) N 2 / 79. BD*( 1)Si 3 -Cl 8 8.40 0.36 0.049 11. LP ( 1) N 2 / 81. BD*( 1)Si 3 -Cl 10 8.41 0.36 0.049 12. LP ( 1)Cl 4 / 33. RY*( 1)Si 1 1.05 1.23 0.032 12. LP ( 1)Cl 4 / 34. RY*( 2)Si 1 3.48 1.16 0.057 12. LP ( 1)Cl 4 / 36. RY*( 4)Si 1 1.41 6.56 0.086 12. LP ( 1)Cl 4 / 73. BD*( 1)Si 1 - N 2 0.74 0.95 0.025 13. LP ( 2)Cl 4 / 73. BD*( 1)Si 1 - N 2 7.72 0.61 0.063 13. LP ( 2)Cl 4 / 75. BD*( 1)Si 1 -Cl 5 0.89 0.35 0.016 13. LP ( 2)Cl 4 / 76. BD*( 1)Si 1 -Cl 6 4.69 0.35 0.037 14. LP ( 3)Cl 4 / 33. RY*( 1)Si 1 1.21 0.89 0.030 14. LP ( 3)Cl 4 / 49. RY*( 1)Cl 5 0.70 4.52 0.051 14. LP ( 3)Cl 4 / 52. RY*( 4)Cl 5 0.76 4.43 0.053 14. LP ( 3)Cl 4 / 75. BD*( 1)Si 1 -Cl 5 10.30 0.35 0.054 14. LP ( 3)Cl 4 / 76. BD*( 1)Si 1 -Cl 6 6.09 0.35 0.042 15. LP ( 1)Cl 5 / 33. RY*( 1)Si 1 4.49 1.24 0.067 15. LP ( 1)Cl 5 / 36. RY*( 4)Si 1 1.24 6.57 0.081 15. LP ( 1)Cl 5 / 73. BD*( 1)Si 1 - N 2 0.57 0.95 0.022 16. LP ( 2)Cl 5 / 34. RY*( 2)Si 1 1.53 0.82 0.032 16. LP ( 2)Cl 5 / 48. RY*( 4)Cl 4 0.57 4.87 0.048 16. LP ( 2)Cl 5 / 56. RY*( 4)Cl 6 0.58 4.87 0.048 16. LP ( 2)Cl 5 / 74. BD*( 1)Si 1 -Cl 4 8.32 0.36 0.050 16. LP ( 2)Cl 5 / 76. BD*( 1)Si 1 -Cl 6 8.35 0.36 0.050 17. LP ( 3)Cl 5 / 73. BD*( 1)Si 1 - N 2 7.25 0.61 0.061 17. LP ( 3)Cl 5 / 74. BD*( 1)Si 1 -Cl 4 2.66 0.36 0.028 17. LP ( 3)Cl 5 / 76. BD*( 1)Si 1 -Cl 6 2.62 0.36 0.028 18. LP ( 1)Cl 6 / 33. RY*( 1)Si 1 1.05 1.23 0.032 18. LP ( 1)Cl 6 / 34. RY*( 2)Si 1 3.49 1.16 0.057 18. LP ( 1)Cl 6 / 36. RY*( 4)Si 1 1.41 6.56 0.086 18. LP ( 1)Cl 6 / 73. BD*( 1)Si 1 - N 2 0.74 0.95 0.025 19. LP ( 2)Cl 6 / 73. BD*( 1)Si 1 - N 2 7.73 0.61 0.063 19. LP ( 2)Cl 6 / 74. BD*( 1)Si 1 -Cl 4 4.68 0.35 0.037 19. LP ( 2)Cl 6 / 75. BD*( 1)Si 1 -Cl 5 0.90 0.35 0.016 20. LP ( 3)Cl 6 / 33. RY*( 1)Si 1 1.21 0.89 0.030 20. LP ( 3)Cl 6 / 49. RY*( 1)Cl 5 0.70 4.52 0.051 20. LP ( 3)Cl 6 / 52. RY*( 4)Cl 5 0.76 4.43 0.053 20. LP ( 3)Cl 6 / 74. BD*( 1)Si 1 -Cl 4 6.10 0.35 0.042 20. LP ( 3)Cl 6 / 75. BD*( 1)Si 1 -Cl 5 10.29 0.35 0.054 22. LP ( 2)Cl 7 / 33. RY*( 1)Si 1 0.57 1.31 0.024 22. LP ( 2)Cl 7 / 41. RY*( 1)Si 3 0.57 1.31 0.024 22. LP ( 2)Cl 7 / 73. BD*( 1)Si 1 - N 2 2.31 1.03 0.045 22. LP ( 2)Cl 7 / 75. BD*( 1)Si 1 -Cl 5 0.68 0.77 0.021 22. LP ( 2)Cl 7 / 77. BD*( 1) N 2 -Si 3 2.31 1.03 0.045 22. LP ( 2)Cl 7 / 80. BD*( 1)Si 3 -Cl 9 0.68 0.77 0.021 23. LP ( 3)Cl 7 / 33. RY*( 1)Si 1 0.65 0.92 0.022 23. LP ( 3)Cl 7 / 41. RY*( 1)Si 3 0.65 0.92 0.022 23. LP ( 3)Cl 7 / 74. BD*( 1)Si 1 -Cl 4 0.56 0.38 0.013 23. LP ( 3)Cl 7 / 75. BD*( 1)Si 1 -Cl 5 2.64 0.38 0.029 23. LP ( 3)Cl 7 / 76. BD*( 1)Si 1 -Cl 6 0.56 0.38 0.013 23. LP ( 3)Cl 7 / 79. BD*( 1)Si 3 -Cl 8 0.56 0.38 0.013 23. LP ( 3)Cl 7 / 80. BD*( 1)Si 3 -Cl 9 2.64 0.38 0.029 23. LP ( 3)Cl 7 / 81. BD*( 1)Si 3 -Cl 10 0.56 0.38 0.013 24. LP ( 1)Cl 8 / 41. RY*( 1)Si 3 1.05 1.23 0.032 24. LP ( 1)Cl 8 / 42. RY*( 2)Si 3 3.48 1.16 0.057 24. LP ( 1)Cl 8 / 44. RY*( 4)Si 3 1.41 6.56 0.086 24. LP ( 1)Cl 8 / 77. BD*( 1) N 2 -Si 3 0.74 0.95 0.025 25. LP ( 2)Cl 8 / 77. BD*( 1) N 2 -Si 3 7.72 0.61 0.063 25. LP ( 2)Cl 8 / 80. BD*( 1)Si 3 -Cl 9 0.89 0.35 0.016 25. LP ( 2)Cl 8 / 81. BD*( 1)Si 3 -Cl 10 4.69 0.35 0.037 26. LP ( 3)Cl 8 / 41. RY*( 1)Si 3 1.21 0.89 0.030 26. LP ( 3)Cl 8 / 65. RY*( 1)Cl 9 0.70 4.52 0.051 26. LP ( 3)Cl 8 / 68. RY*( 4)Cl 9 0.76 4.43 0.053 26. LP ( 3)Cl 8 / 80. BD*( 1)Si 3 -Cl 9 10.30 0.35 0.054 26. LP ( 3)Cl 8 / 81. BD*( 1)Si 3 -Cl 10 6.09 0.35 0.042 27. LP ( 1)Cl 9 / 41. RY*( 1)Si 3 4.49 1.24 0.067 27. LP ( 1)Cl 9 / 44. RY*( 4)Si 3 1.24 6.57 0.081 27. LP ( 1)Cl 9 / 77. BD*( 1) N 2 -Si 3 0.57 0.95 0.022 28. LP ( 2)Cl 9 / 42. RY*( 2)Si 3 1.53 0.82 0.032 28. LP ( 2)Cl 9 / 64. RY*( 4)Cl 8 0.57 4.87 0.048 28. LP ( 2)Cl 9 / 72. RY*( 4)Cl 10 0.58 4.87 0.048 28. LP ( 2)Cl 9 / 79. BD*( 1)Si 3 -Cl 8 8.32 0.36 0.050 28. LP ( 2)Cl 9 / 81. BD*( 1)Si 3 -Cl 10 8.35 0.36 0.050 29. LP ( 3)Cl 9 / 77. BD*( 1) N 2 -Si 3 7.25 0.61 0.061 29. LP ( 3)Cl 9 / 79. BD*( 1)Si 3 -Cl 8 2.66 0.36 0.028 29. LP ( 3)Cl 9 / 81. BD*( 1)Si 3 -Cl 10 2.62 0.36 0.028 30. LP ( 1)Cl 10 / 41. RY*( 1)Si 3 1.05 1.23 0.032 30. LP ( 1)Cl 10 / 42. RY*( 2)Si 3 3.49 1.16 0.057 30. LP ( 1)Cl 10 / 44. RY*( 4)Si 3 1.41 6.56 0.086 30. LP ( 1)Cl 10 / 77. BD*( 1) N 2 -Si 3 0.74 0.95 0.025 31. LP ( 2)Cl 10 / 77. BD*( 1) N 2 -Si 3 7.73 0.61 0.063 31. LP ( 2)Cl 10 / 79. BD*( 1)Si 3 -Cl 8 4.68 0.35 0.037 31. LP ( 2)Cl 10 / 80. BD*( 1)Si 3 -Cl 9 0.90 0.35 0.016 32. LP ( 3)Cl 10 / 41. RY*( 1)Si 3 1.21 0.89 0.030 32. LP ( 3)Cl 10 / 65. RY*( 1)Cl 9 0.70 4.52 0.051 32. LP ( 3)Cl 10 / 68. RY*( 4)Cl 9 0.76 4.43 0.053 32. LP ( 3)Cl 10 / 79. BD*( 1)Si 3 -Cl 8 6.10 0.35 0.042 32. LP ( 3)Cl 10 / 80. BD*( 1)Si 3 -Cl 9 10.30 0.35 0.054 73. BD*( 1)Si 1 - N 2 / 33. RY*( 1)Si 1 3.00 0.28 0.086 73. BD*( 1)Si 1 - N 2 / 35. RY*( 3)Si 1 27.41 0.60 0.384 73. BD*( 1)Si 1 - N 2 / 36. RY*( 4)Si 1 20.74 5.61 1.054 73. BD*( 1)Si 1 - N 2 / 37. RY*( 1) N 2 6.58 1.00 0.251 73. BD*( 1)Si 1 - N 2 / 38. RY*( 2) N 2 2.17 0.99 0.143 73. BD*( 1)Si 1 - N 2 / 41. RY*( 1)Si 3 0.53 0.28 0.036 73. BD*( 1)Si 1 - N 2 / 43. RY*( 3)Si 3 11.12 0.60 0.245 73. BD*( 1)Si 1 - N 2 / 44. RY*( 4)Si 3 4.91 5.61 0.513 73. BD*( 1)Si 1 - N 2 / 45. RY*( 1)Cl 4 1.98 3.85 0.270 73. BD*( 1)Si 1 - N 2 / 48. RY*( 4)Cl 4 0.82 4.26 0.184 73. BD*( 1)Si 1 - N 2 / 49. RY*( 1)Cl 5 1.06 3.92 0.199 73. BD*( 1)Si 1 - N 2 / 52. RY*( 4)Cl 5 0.56 3.83 0.144 73. BD*( 1)Si 1 - N 2 / 53. RY*( 1)Cl 6 1.98 3.85 0.270 73. BD*( 1)Si 1 - N 2 / 56. RY*( 4)Cl 6 0.82 4.26 0.184 73. BD*( 1)Si 1 - N 2 / 58. RY*( 2)Cl 7 5.70 0.70 0.196 73. BD*( 1)Si 1 - N 2 / 59. RY*( 3)Cl 7 1.46 3.09 0.208 73. BD*( 1)Si 1 - N 2 / 60. RY*( 4)Cl 7 0.89 4.51 0.197 73. BD*( 1)Si 1 - N 2 / 62. RY*( 2)Cl 8 0.60 0.67 0.062 73. BD*( 1)Si 1 - N 2 / 63. RY*( 3)Cl 8 0.56 0.60 0.056 73. BD*( 1)Si 1 - N 2 / 70. RY*( 2)Cl 10 0.60 0.67 0.062 73. BD*( 1)Si 1 - N 2 / 71. RY*( 3)Cl 10 0.56 0.60 0.056 74. BD*( 1)Si 1 -Cl 4 / 35. RY*( 3)Si 1 0.86 0.85 0.084 74. BD*( 1)Si 1 -Cl 4 / 36. RY*( 4)Si 1 0.80 5.87 0.218 74. BD*( 1)Si 1 -Cl 4 / 37. RY*( 1) N 2 0.54 1.26 0.083 74. BD*( 1)Si 1 -Cl 4 / 45. RY*( 1)Cl 4 5.48 4.11 0.479 74. BD*( 1)Si 1 -Cl 4 / 46. RY*( 2)Cl 4 1.13 0.93 0.103 74. BD*( 1)Si 1 -Cl 4 / 48. RY*( 4)Cl 4 4.12 4.52 0.437 74. BD*( 1)Si 1 -Cl 4 / 77. BD*( 1) N 2 -Si 3 1.29 0.26 0.041 75. BD*( 1)Si 1 -Cl 5 / 33. RY*( 1)Si 1 0.81 0.54 0.066 75. BD*( 1)Si 1 -Cl 5 / 36. RY*( 4)Si 1 0.69 5.87 0.212 75. BD*( 1)Si 1 -Cl 5 / 49. RY*( 1)Cl 5 4.92 4.18 0.480 75. BD*( 1)Si 1 -Cl 5 / 50. RY*( 2)Cl 5 1.97 1.19 0.162 75. BD*( 1)Si 1 -Cl 5 / 52. RY*( 4)Cl 5 3.59 4.09 0.406 76. BD*( 1)Si 1 -Cl 6 / 35. RY*( 3)Si 1 0.86 0.85 0.084 76. BD*( 1)Si 1 -Cl 6 / 36. RY*( 4)Si 1 0.80 5.87 0.218 76. BD*( 1)Si 1 -Cl 6 / 37. RY*( 1) N 2 0.54 1.26 0.083 76. BD*( 1)Si 1 -Cl 6 / 53. RY*( 1)Cl 6 5.48 4.11 0.479 76. BD*( 1)Si 1 -Cl 6 / 54. RY*( 2)Cl 6 1.13 0.93 0.103 76. BD*( 1)Si 1 -Cl 6 / 56. RY*( 4)Cl 6 4.13 4.52 0.437 76. BD*( 1)Si 1 -Cl 6 / 77. BD*( 1) N 2 -Si 3 1.28 0.26 0.040 77. BD*( 1) N 2 -Si 3 / 33. RY*( 1)Si 1 0.53 0.28 0.036 77. BD*( 1) N 2 -Si 3 / 35. RY*( 3)Si 1 11.12 0.60 0.245 77. BD*( 1) N 2 -Si 3 / 36. RY*( 4)Si 1 4.91 5.61 0.513 77. BD*( 1) N 2 -Si 3 / 37. RY*( 1) N 2 6.58 1.00 0.251 77. BD*( 1) N 2 -Si 3 / 38. RY*( 2) N 2 2.17 0.99 0.143 77. BD*( 1) N 2 -Si 3 / 41. RY*( 1)Si 3 3.00 0.28 0.086 77. BD*( 1) N 2 -Si 3 / 43. RY*( 3)Si 3 27.41 0.60 0.384 77. BD*( 1) N 2 -Si 3 / 44. RY*( 4)Si 3 20.74 5.61 1.054 77. BD*( 1) N 2 -Si 3 / 46. RY*( 2)Cl 4 0.60 0.67 0.062 77. BD*( 1) N 2 -Si 3 / 47. RY*( 3)Cl 4 0.56 0.60 0.056 77. BD*( 1) N 2 -Si 3 / 54. RY*( 2)Cl 6 0.60 0.67 0.062 77. BD*( 1) N 2 -Si 3 / 55. RY*( 3)Cl 6 0.56 0.60 0.056 77. BD*( 1) N 2 -Si 3 / 58. RY*( 2)Cl 7 5.70 0.70 0.196 77. BD*( 1) N 2 -Si 3 / 59. RY*( 3)Cl 7 1.46 3.09 0.208 77. BD*( 1) N 2 -Si 3 / 60. RY*( 4)Cl 7 0.89 4.51 0.197 77. BD*( 1) N 2 -Si 3 / 61. RY*( 1)Cl 8 1.98 3.85 0.270 77. BD*( 1) N 2 -Si 3 / 64. RY*( 4)Cl 8 0.82 4.26 0.184 77. BD*( 1) N 2 -Si 3 / 65. RY*( 1)Cl 9 1.06 3.92 0.199 77. BD*( 1) N 2 -Si 3 / 68. RY*( 4)Cl 9 0.56 3.83 0.144 77. BD*( 1) N 2 -Si 3 / 69. RY*( 1)Cl 10 1.98 3.85 0.270 77. BD*( 1) N 2 -Si 3 / 72. RY*( 4)Cl 10 0.82 4.26 0.184 79. BD*( 1)Si 3 -Cl 8 / 37. RY*( 1) N 2 0.54 1.26 0.083 79. BD*( 1)Si 3 -Cl 8 / 43. RY*( 3)Si 3 0.86 0.85 0.084 79. BD*( 1)Si 3 -Cl 8 / 44. RY*( 4)Si 3 0.80 5.87 0.218 79. BD*( 1)Si 3 -Cl 8 / 61. RY*( 1)Cl 8 5.48 4.11 0.479 79. BD*( 1)Si 3 -Cl 8 / 62. RY*( 2)Cl 8 1.13 0.93 0.103 79. BD*( 1)Si 3 -Cl 8 / 64. RY*( 4)Cl 8 4.12 4.52 0.437 79. BD*( 1)Si 3 -Cl 8 / 73. BD*( 1)Si 1 - N 2 1.29 0.26 0.041 80. BD*( 1)Si 3 -Cl 9 / 41. RY*( 1)Si 3 0.81 0.54 0.066 80. BD*( 1)Si 3 -Cl 9 / 44. RY*( 4)Si 3 0.69 5.87 0.212 80. BD*( 1)Si 3 -Cl 9 / 65. RY*( 1)Cl 9 4.92 4.18 0.480 80. BD*( 1)Si 3 -Cl 9 / 66. RY*( 2)Cl 9 1.97 1.19 0.162 80. BD*( 1)Si 3 -Cl 9 / 68. RY*( 4)Cl 9 3.59 4.09 0.406 81. BD*( 1)Si 3 -Cl 10 / 37. RY*( 1) N 2 0.54 1.26 0.083 81. BD*( 1)Si 3 -Cl 10 / 43. RY*( 3)Si 3 0.86 0.85 0.084 81. BD*( 1)Si 3 -Cl 10 / 44. RY*( 4)Si 3 0.80 5.87 0.218 81. BD*( 1)Si 3 -Cl 10 / 69. RY*( 1)Cl 10 5.48 4.11 0.479 81. BD*( 1)Si 3 -Cl 10 / 70. RY*( 2)Cl 10 1.13 0.93 0.103 81. BD*( 1)Si 3 -Cl 10 / 72. RY*( 4)Cl 10 4.13 4.52 0.437 81. BD*( 1)Si 3 -Cl 10 / 73. BD*( 1)Si 1 - N 2 1.28 0.26 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (NSi2Cl7) 1. BD ( 1)Si 1 - N 2 1.97874 -0.78666 77(g),74(g),76(g),75(g) 43(v) 2. BD ( 1)Si 1 -Cl 4 1.96536 -0.62514 73(g),76(g),75(g),36(g) 35(g) 3. BD ( 1)Si 1 -Cl 5 1.96254 -0.63618 73(g),76(g),74(g),78(v) 36(g),35(g),33(g) 4. BD ( 1)Si 1 -Cl 6 1.96536 -0.62519 73(g),74(g),75(g),36(g) 35(g) 5. BD ( 1) N 2 -Si 3 1.97874 -0.78666 73(g),79(g),81(g),80(g) 35(v) 6. BD ( 1) N 2 -Cl 7 1.97944 -0.66378 75(v),80(v),35(v),43(v) 7. BD ( 1)Si 3 -Cl 8 1.96536 -0.62514 77(g),81(g),80(g),44(g) 43(g) 8. BD ( 1)Si 3 -Cl 9 1.96254 -0.63618 77(g),81(g),79(g),78(v) 44(g),43(g),41(g) 9. BD ( 1)Si 3 -Cl 10 1.96536 -0.62519 77(g),79(g),80(g),44(g) 43(g) 10. CR ( 1) N 2 1.99950 -14.31336 35(v),43(v),78(g) 11. LP ( 1) N 2 1.87326 -0.37155 81(v),76(v),74(v),79(v) 57(v) 12. LP ( 1)Cl 4 1.98370 -0.70243 34(v),36(v),33(v),73(v) 13. LP ( 2)Cl 4 1.93498 -0.36078 73(v),76(v),75(v) 14. LP ( 3)Cl 4 1.93053 -0.35995 75(v),76(v),33(v),52(r) 49(r) 15. LP ( 1)Cl 5 1.98223 -0.70937 33(v),36(v),73(v) 16. LP ( 2)Cl 5 1.93338 -0.36761 76(v),74(v),34(v),56(r) 48(r) 17. LP ( 3)Cl 5 1.92748 -0.36874 73(v),74(v),76(v) 18. LP ( 1)Cl 6 1.98369 -0.70244 34(v),36(v),33(v),73(v) 19. LP ( 2)Cl 6 1.93495 -0.36079 73(v),74(v),75(v) 20. LP ( 3)Cl 6 1.93054 -0.35997 75(v),74(v),33(v),52(r) 49(r) 21. LP ( 1)Cl 7 1.99829 -0.38193 22. LP ( 2)Cl 7 1.98464 -0.78423 73(v),77(v),75(r),80(r) 33(r),41(r) 23. LP ( 3)Cl 7 1.96654 -0.38724 75(r),80(r),33(r),41(r) 79(r),74(r),76(r),81(r) 24. LP ( 1)Cl 8 1.98370 -0.70243 42(v),44(v),41(v),77(v) 25. LP ( 2)Cl 8 1.93498 -0.36078 77(v),81(v),80(v) 26. LP ( 3)Cl 8 1.93054 -0.35995 80(v),81(v),41(v),68(r) 65(r) 27. LP ( 1)Cl 9 1.98223 -0.70937 41(v),44(v),77(v) 28. LP ( 2)Cl 9 1.93338 -0.36761 81(v),79(v),42(v),72(r) 64(r) 29. LP ( 3)Cl 9 1.92748 -0.36874 77(v),79(v),81(v) 30. LP ( 1)Cl 10 1.98369 -0.70244 42(v),44(v),41(v),77(v) 31. LP ( 2)Cl 10 1.93495 -0.36079 77(v),79(v),80(v) 32. LP ( 3)Cl 10 1.93054 -0.35997 80(v),79(v),41(v),68(r) 65(r) 33. RY*( 1)Si 1 0.01659 0.52982 34. RY*( 2)Si 1 0.01486 0.45738 35. RY*( 3)Si 1 0.01106 0.84238 36. RY*( 4)Si 1 0.00134 5.85923 37. RY*( 1) N 2 0.00178 1.24972 38. RY*( 2) N 2 0.00151 1.23360 39. RY*( 3) N 2 0.00117 0.93645 40. RY*( 4) N 2 0.00093 0.58806 41. RY*( 1)Si 3 0.01659 0.52982 42. RY*( 2)Si 3 0.01486 0.45738 43. RY*( 3)Si 3 0.01106 0.84238 44. RY*( 4)Si 3 0.00134 5.85923 45. RY*( 1)Cl 4 0.00072 4.09659 46. RY*( 2)Cl 4 0.00018 0.91511 47. RY*( 3)Cl 4 0.00007 0.84094 48. RY*( 4)Cl 4 0.00001 4.50657 49. RY*( 1)Cl 5 0.00066 4.16329 50. RY*( 2)Cl 5 0.00014 1.17332 51. RY*( 3)Cl 5 0.00006 0.72583 52. RY*( 4)Cl 5 0.00003 4.07376 53. RY*( 1)Cl 6 0.00072 4.09721 54. RY*( 2)Cl 6 0.00018 0.91522 55. RY*( 3)Cl 6 0.00007 0.84113 56. RY*( 4)Cl 6 0.00001 4.50610 57. RY*( 1)Cl 7 0.00120 0.65285 58. RY*( 2)Cl 7 0.00092 0.94828 59. RY*( 3)Cl 7 0.00032 3.33445 60. RY*( 4)Cl 7 0.00004 4.75057 61. RY*( 1)Cl 8 0.00072 4.09647 62. RY*( 2)Cl 8 0.00018 0.91527 63. RY*( 3)Cl 8 0.00007 0.84093 64. RY*( 4)Cl 8 0.00001 4.50644 65. RY*( 1)Cl 9 0.00066 4.16328 66. RY*( 2)Cl 9 0.00014 1.17332 67. RY*( 3)Cl 9 0.00006 0.72583 68. RY*( 4)Cl 9 0.00003 4.07376 69. RY*( 1)Cl 10 0.00072 4.09733 70. RY*( 2)Cl 10 0.00018 0.91507 71. RY*( 3)Cl 10 0.00007 0.84114 72. RY*( 4)Cl 10 0.00001 4.50623 73. BD*( 1)Si 1 - N 2 0.16572 0.24551 77(g),35(g),36(g),43(v) 37(g),58(v),44(v),33(g) 38(g),45(v),53(v),59(v) 49(v),60(v),48(v),56(v) 78(g),79(v),81(v),70(r) 62(r),52(v),63(r),71(r) 74. BD*( 1)Si 1 -Cl 4 0.15548 -0.01192 76(g),75(g),79(r),81(r) 45(g),48(g),46(g),35(g) 36(g),77(v),37(v) 75. BD*( 1)Si 1 -Cl 5 0.14171 -0.01174 80(r),76(g),74(g),49(g) 52(g),50(g),78(v),33(g) 36(g) 76. BD*( 1)Si 1 -Cl 6 0.15547 -0.01189 74(g),81(r),75(g),79(r) 53(g),56(g),54(g),35(g) 36(g),77(v),37(v) 77. BD*( 1) N 2 -Si 3 0.16572 0.24551 73(g),43(g),44(g),35(v) 37(g),58(v),36(v),41(g) 38(g),69(v),61(v),59(v) 65(v),60(v),64(v),72(v) 78(g),74(v),76(v),46(r) 54(r),68(v),47(r),55(r) 78. BD*( 1) N 2 -Cl 7 0.03333 -0.08860 79. BD*( 1)Si 3 -Cl 8 0.15547 -0.01192 81(g),80(g),74(r),76(r) 61(g),64(g),62(g),43(g) 44(g),73(v),37(v) 80. BD*( 1)Si 3 -Cl 9 0.14171 -0.01174 75(r),81(g),79(g),65(g) 68(g),66(g),78(v),41(g) 44(g) 81. BD*( 1)Si 3 -Cl 10 0.15548 -0.01189 79(g),76(r),80(g),74(r) 69(g),72(g),70(g),43(g) 44(g),73(v),37(v) ------------------------------- Total Lewis 152.62863 ( 99.1095%) Valence non-Lewis 1.27009 ( 0.8247%) Rydberg non-Lewis 0.10128 ( 0.0658%) ------------------------------- Total unit 1 154.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 861 NPrTT= 2461 LenC2= 862 LenP2D= 2461. 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 --- -6.3105 -2.6548 0.0004 0.0004 0.0005 4.8791 Low frequencies --- 10.7345 21.0654 93.5215 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 -- 9.9846 20.9764 93.5199 Red. masses -- 34.9307 33.4289 34.0225 Frc consts -- 0.0021 0.0087 0.1753 IR Inten -- 0.0000 0.2157 0.2361 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 -0.14 2 7 0.00 0.00 0.00 0.00 0.00 -0.27 0.00 0.00 -0.18 3 14 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 -0.14 4 17 0.07 0.33 -0.13 -0.31 -0.07 0.21 -0.31 0.21 -0.04 5 17 0.00 0.00 0.49 0.00 0.00 -0.08 0.00 0.00 -0.05 6 17 -0.07 -0.33 -0.12 0.31 0.07 0.21 0.31 -0.21 -0.04 7 17 0.00 0.00 0.00 0.00 0.00 -0.56 0.00 0.00 0.58 8 17 0.07 -0.33 0.13 0.31 -0.07 0.21 0.31 0.21 -0.05 9 17 0.00 0.00 -0.49 0.00 0.00 -0.08 0.00 0.00 -0.05 10 17 -0.07 0.33 0.12 -0.31 0.07 0.21 -0.32 -0.21 -0.04 4 5 6 A A A Frequencies -- 94.9857 107.8716 114.5495 Red. masses -- 34.5340 33.1072 34.7598 Frc consts -- 0.1836 0.2270 0.2687 IR Inten -- 0.3248 1.8751 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.07 0.15 0.00 0.04 -0.10 0.00 0.00 0.00 0.12 2 7 0.05 0.00 0.00 0.00 -0.28 0.00 0.00 0.00 0.00 3 14 0.07 -0.15 0.00 -0.04 -0.10 0.00 0.00 0.00 -0.12 4 17 0.26 0.13 -0.10 -0.23 0.19 0.04 0.31 -0.29 0.07 5 17 -0.48 0.14 0.00 0.47 -0.10 0.00 0.00 0.00 0.34 6 17 0.27 0.13 0.10 -0.23 0.19 -0.04 -0.31 0.29 0.07 7 17 -0.23 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 8 17 0.26 -0.13 0.10 0.23 0.19 0.04 0.31 0.29 -0.07 9 17 -0.48 -0.14 0.00 -0.47 -0.10 0.00 0.00 0.00 -0.34 10 17 0.26 -0.13 -0.10 0.23 0.19 -0.04 -0.31 -0.29 -0.07 7 8 9 A A A Frequencies -- 122.7672 154.2827 160.0904 Red. masses -- 34.2085 34.7825 31.7128 Frc consts -- 0.3038 0.4878 0.4789 IR Inten -- 0.2150 2.5257 6.0697 Atom AN X Y Z X Y Z X Y Z 1 14 0.10 -0.04 0.00 0.04 -0.06 0.00 0.00 0.00 -0.25 2 7 0.00 -0.17 0.00 0.07 0.00 0.00 0.00 0.00 -0.34 3 14 -0.10 -0.04 0.00 0.04 0.06 0.00 0.00 0.00 -0.25 4 17 0.39 0.09 -0.20 -0.12 0.25 -0.03 -0.09 -0.28 -0.11 5 17 0.26 -0.04 0.00 -0.19 -0.05 0.00 0.00 0.00 0.43 6 17 0.39 0.09 0.20 -0.12 0.25 0.03 0.09 0.28 -0.11 7 17 0.00 -0.15 0.00 0.77 0.00 0.00 0.00 0.00 0.12 8 17 -0.39 0.09 -0.20 -0.12 -0.25 0.03 0.09 -0.28 -0.11 9 17 -0.26 -0.04 0.00 -0.19 0.05 0.00 0.00 0.00 0.43 10 17 -0.39 0.09 0.20 -0.12 -0.25 -0.03 -0.09 0.27 -0.11 10 11 12 A A A Frequencies -- 162.9441 180.3481 186.8095 Red. masses -- 33.4501 32.6674 33.2475 Frc consts -- 0.5233 0.6260 0.6836 IR Inten -- 6.6990 16.6298 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.02 0.18 0.00 -0.25 -0.23 0.00 0.00 0.00 0.35 2 7 0.00 0.22 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 3 14 -0.02 0.18 0.00 -0.25 0.23 0.00 0.00 0.00 -0.35 4 17 0.06 -0.26 0.18 0.07 0.08 -0.36 0.26 0.21 0.18 5 17 0.40 0.20 0.00 0.13 -0.27 0.00 0.00 0.00 -0.30 6 17 0.06 -0.26 -0.17 0.07 0.08 0.36 -0.26 -0.21 0.18 7 17 0.00 0.27 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 8 17 -0.06 -0.26 0.18 0.07 -0.08 0.36 0.26 -0.21 -0.18 9 17 -0.40 0.20 0.00 0.13 0.27 0.00 0.00 0.00 0.30 10 17 -0.06 -0.26 -0.17 0.07 -0.08 -0.35 -0.26 0.21 -0.18 13 14 15 A A A Frequencies -- 241.9694 261.8812 324.7708 Red. masses -- 30.2013 30.4579 34.0779 Frc consts -- 1.0418 1.2307 2.1178 IR Inten -- 30.7904 0.3763 0.6211 Atom AN X Y Z X Y Z X Y Z 1 14 -0.33 0.23 0.00 -0.23 -0.09 0.00 -0.15 0.07 0.00 2 7 -0.34 0.00 0.00 0.00 0.42 0.00 0.00 -0.16 0.00 3 14 -0.33 -0.23 0.00 0.23 -0.09 0.00 0.15 0.07 0.00 4 17 0.04 -0.13 -0.12 -0.10 -0.04 -0.27 -0.12 -0.13 -0.26 5 17 0.08 0.38 0.00 0.14 -0.19 0.00 0.02 0.43 0.00 6 17 0.04 -0.13 0.12 -0.10 -0.04 0.27 -0.12 -0.13 0.26 7 17 0.34 0.00 0.00 0.00 0.51 0.00 0.00 -0.40 0.00 8 17 0.04 0.13 0.12 0.10 -0.04 -0.27 0.12 -0.13 -0.26 9 17 0.08 -0.38 0.00 -0.14 -0.19 0.00 -0.02 0.43 0.00 10 17 0.04 0.13 -0.12 0.10 -0.04 0.27 0.12 -0.13 0.26 16 17 18 A A A Frequencies -- 366.7864 408.7463 535.4780 Red. masses -- 16.0787 29.4377 29.8979 Frc consts -- 1.2745 2.8978 5.0510 IR Inten -- 15.2714 92.9764 0.0000 Atom AN X Y Z X Y Z X Y Z 1 14 0.00 0.00 0.02 0.39 -0.10 0.00 0.00 0.00 0.60 2 7 0.00 0.00 0.95 0.39 0.00 0.00 0.00 0.00 0.00 3 14 0.00 0.00 0.02 0.39 0.10 0.00 0.00 0.00 -0.60 4 17 -0.11 -0.04 -0.10 -0.17 -0.10 -0.25 -0.12 -0.08 -0.22 5 17 0.00 0.00 0.02 -0.02 0.23 0.00 0.00 0.00 -0.02 6 17 0.11 0.04 -0.10 -0.17 -0.10 0.25 0.12 0.08 -0.22 7 17 0.00 0.00 -0.07 -0.06 0.00 0.00 0.00 0.00 0.00 8 17 0.11 -0.04 -0.10 -0.17 0.10 0.25 -0.12 0.08 0.22 9 17 0.00 0.00 0.02 -0.02 -0.23 0.00 0.00 0.00 0.02 10 17 -0.11 0.04 -0.10 -0.17 0.10 -0.25 0.12 -0.08 0.22 19 20 21 A A A Frequencies -- 538.7148 549.9453 569.2437 Red. masses -- 26.4789 29.7954 27.3112 Frc consts -- 4.5276 5.3093 5.2142 IR Inten -- 5.6594 19.4629 374.9848 Atom AN X Y Z X Y Z X Y Z 1 14 0.55 -0.10 0.00 0.13 0.59 0.00 0.00 0.00 0.58 2 7 0.00 -0.45 0.00 -0.03 0.00 0.00 0.00 0.00 -0.38 3 14 -0.55 -0.10 0.00 0.13 -0.59 0.00 0.00 0.00 0.58 4 17 -0.08 -0.04 -0.10 -0.06 -0.06 -0.10 -0.09 -0.07 -0.19 5 17 -0.03 0.09 0.00 0.00 -0.31 0.00 0.00 0.00 -0.02 6 17 -0.08 -0.04 0.10 -0.06 -0.06 0.10 0.09 0.07 -0.19 7 17 0.00 0.31 0.00 0.05 0.00 0.00 0.00 0.00 0.02 8 17 0.08 -0.04 -0.10 -0.06 0.06 0.10 0.09 -0.07 -0.19 9 17 0.03 0.09 0.00 0.00 0.31 0.00 0.00 0.00 -0.02 10 17 0.08 -0.04 0.10 -0.06 0.06 -0.10 -0.09 0.07 -0.19 22 23 24 A A A Frequencies -- 581.8200 750.5261 1011.0825 Red. masses -- 29.6305 16.7546 15.4973 Frc consts -- 5.9097 5.5605 9.3343 IR Inten -- 186.7469 59.8189 546.2508 Atom AN X Y Z X Y Z X Y Z 1 14 0.17 0.59 0.00 0.22 -0.13 0.00 -0.22 0.06 0.00 2 7 0.00 0.08 0.00 0.00 0.91 0.00 0.95 0.00 0.00 3 14 -0.17 0.59 0.00 -0.22 -0.13 0.00 -0.22 -0.06 0.00 4 17 -0.06 -0.06 -0.09 -0.01 0.00 -0.01 0.00 0.00 0.00 5 17 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 0.00 0.00 6 17 -0.06 -0.06 0.09 -0.01 0.00 0.01 0.00 0.00 0.00 7 17 0.00 -0.19 0.00 0.00 -0.20 0.00 -0.01 0.00 0.00 8 17 0.06 -0.06 -0.09 0.01 0.00 -0.01 0.00 0.00 0.00 9 17 0.00 -0.28 0.00 0.00 0.02 0.00 0.00 0.00 0.00 10 17 0.06 -0.06 0.09 0.01 0.00 0.01 0.00 0.00 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 7 and mass 14.00307 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 Molecular mass: 314.73890 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3665.786106399.300277018.73982 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) 0.02363 0.01353 0.01234 Rotational constants (GHZ): 0.49232 0.28202 0.25713 Zero-point vibrational energy 45159.6 (Joules/Mol) 10.79340 (Kcal/Mol) Warning -- explicit consideration of 22 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.37 30.18 134.55 136.66 155.20 (Kelvin) 164.81 176.63 221.98 230.33 234.44 259.48 268.78 348.14 376.79 467.27 527.72 588.09 770.43 775.09 791.25 819.01 837.11 1079.84 1454.72 Zero-point correction= 0.017200 (Hartree/Particle) Thermal correction to Energy= 0.031584 Thermal correction to Enthalpy= 0.032528 Thermal correction to Gibbs Free Energy= -0.029181 Sum of electronic and zero-point Energies= -167.284217 Sum of electronic and thermal Energies= -167.269833 Sum of electronic and thermal Enthalpies= -167.268889 Sum of electronic and thermal Free Energies= -167.330598 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 19.819 43.934 129.878 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.136 Rotational 0.889 2.981 33.465 Vibrational 18.042 37.972 53.278 Vibration 1 0.593 1.987 8.014 Vibration 2 0.593 1.986 6.540 Vibration 3 0.603 1.954 3.585 Vibration 4 0.603 1.953 3.555 Vibration 5 0.606 1.943 3.307 Vibration 6 0.607 1.937 3.190 Vibration 7 0.610 1.930 3.056 Vibration 8 0.620 1.898 2.619 Vibration 9 0.622 1.891 2.549 Vibration 10 0.623 1.888 2.515 Vibration 11 0.629 1.866 2.325 Vibration 12 0.632 1.858 2.259 Vibration 13 0.658 1.776 1.788 Vibration 14 0.669 1.743 1.649 Vibration 15 0.709 1.626 1.286 Vibration 16 0.740 1.541 1.093 Vibration 17 0.773 1.451 0.931 Vibration 18 0.890 1.172 0.575 Vibration 19 0.894 1.164 0.568 Vibration 20 0.905 1.140 0.544 Vibration 21 0.925 1.098 0.506 Vibration 22 0.939 1.071 0.482 Q Log10(Q) Ln(Q) Total Bot 0.264523D+14 13.422464 30.906365 Total V=0 0.215810D+22 21.334072 49.123517 Vib (Bot) 0.262396D-01 -1.581043 -3.640486 Vib (Bot) 1 0.207524D+02 1.317068 3.032662 Vib (Bot) 2 0.987471D+01 0.994525 2.289977 Vib (Bot) 3 0.219715D+01 0.341859 0.787159 Vib (Bot) 4 0.216266D+01 0.334988 0.771339 Vib (Bot) 5 0.189951D+01 0.278643 0.641598 Vib (Bot) 6 0.178621D+01 0.251933 0.580098 Vib (Bot) 7 0.166352D+01 0.221027 0.508933 Vib (Bot) 8 0.131262D+01 0.118140 0.272027 Vib (Bot) 9 0.126279D+01 0.101330 0.233321 Vib (Bot) 10 0.123957D+01 0.093272 0.214767 Vib (Bot) 11 0.111355D+01 0.046710 0.107553 Vib (Bot) 12 0.107259D+01 0.030436 0.070080 Vib (Bot) 13 0.809624D+00 -0.091716 -0.211185 Vib (Bot) 14 0.740991D+00 -0.130187 -0.299767 Vib (Bot) 15 0.577157D+00 -0.238706 -0.549642 Vib (Bot) 16 0.497448D+00 -0.303252 -0.698264 Vib (Bot) 17 0.433247D+00 -0.363265 -0.836448 Vib (Bot) 18 0.297139D+00 -0.527040 -1.213554 Vib (Bot) 19 0.294455D+00 -0.530981 -1.222628 Vib (Bot) 20 0.285375D+00 -0.544584 -1.253950 Vib (Bot) 21 0.270570D+00 -0.567720 -1.307224 Vib (Bot) 22 0.261428D+00 -0.582647 -1.341595 Vib (V=0) 0.214075D+07 6.330566 14.576666 Vib (V=0) 1 0.212584D+02 1.327531 3.056753 Vib (V=0) 2 0.103874D+02 1.016505 2.340590 Vib (V=0) 3 0.275332D+01 0.439857 1.012807 Vib (V=0) 4 0.271971D+01 0.434522 1.000524 Vib (V=0) 5 0.246422D+01 0.391679 0.901875 Vib (V=0) 6 0.235487D+01 0.371968 0.856487 Vib (V=0) 7 0.223703D+01 0.349673 0.805151 Vib (V=0) 8 0.190463D+01 0.279810 0.644287 Vib (V=0) 9 0.185817D+01 0.269086 0.619593 Vib (V=0) 10 0.183662D+01 0.264018 0.607924 Vib (V=0) 11 0.172065D+01 0.235693 0.542704 Vib (V=0) 12 0.168341D+01 0.226190 0.520821 Vib (V=0) 13 0.145157D+01 0.161839 0.372648 Vib (V=0) 14 0.139391D+01 0.144233 0.332110 Vib (V=0) 15 0.126362D+01 0.101615 0.233978 Vib (V=0) 16 0.120530D+01 0.081097 0.186732 Vib (V=0) 17 0.116159D+01 0.065053 0.149791 Vib (V=0) 18 0.108163D+01 0.034078 0.078468 Vib (V=0) 19 0.108026D+01 0.033529 0.077204 Vib (V=0) 20 0.107571D+01 0.031694 0.072979 Vib (V=0) 21 0.106851D+01 0.028780 0.066269 Vib (V=0) 22 0.106422D+01 0.027032 0.062243 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.219473D+09 8.341381 19.206739 Rotational 0.459331D+07 6.662126 15.340112 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 14 -0.000021938 -0.000014056 -0.000028960 2 7 -0.000000052 0.000004476 0.000034991 3 14 0.000021934 -0.000013905 -0.000029145 4 17 -0.000002468 0.000014085 0.000014082 5 17 0.000001163 0.000010826 -0.000008248 6 17 -0.000002270 -0.000008465 0.000006350 7 17 -0.000000020 -0.000009264 -0.000001734 8 17 0.000002425 0.000014045 0.000014066 9 17 -0.000001177 0.000010711 -0.000007870 10 17 0.000002403 -0.000008453 0.000006467 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034991 RMS 0.000013880 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 --- 0.00013 0.00056 0.01127 0.01179 0.01454 Eigenvalues --- 0.01726 0.01958 0.03070 0.03131 0.03378 Eigenvalues --- 0.04014 0.04386 0.06719 0.07878 0.09026 Eigenvalues --- 0.13586 0.19312 0.29390 0.32699 0.34360 Eigenvalues --- 0.35407 0.38105 0.42852 0.65097 Angle between quadratic step and forces= 73.77 degrees. Linear search not attempted -- first point. TrRot= 0.000000 0.000004 0.000004 0.000000 0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -3.13132 -0.00002 0.00000 -0.00011 -0.00011 -3.13143 Y1 0.27080 -0.00001 0.00000 -0.00008 -0.00007 0.27072 Z1 -0.00017 -0.00003 0.00000 -0.00015 -0.00014 -0.00031 X2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y2 -0.83950 0.00000 0.00000 -0.00003 -0.00003 -0.83952 Z2 -0.00024 0.00003 0.00000 0.00089 0.00089 0.00066 X3 3.13132 0.00002 0.00000 0.00011 0.00011 3.13143 Y3 0.27080 -0.00001 0.00000 -0.00008 -0.00007 0.27072 Z3 -0.00015 -0.00003 0.00000 -0.00002 -0.00002 -0.00017 X4 -5.06800 0.00000 0.00000 0.00001 0.00001 -5.06799 Y4 -1.09365 0.00001 0.00000 0.00019 0.00019 -1.09346 Z4 -3.29926 0.00001 0.00000 -0.00020 -0.00019 -3.29945 X5 -3.24149 0.00000 0.00000 0.00005 0.00005 -3.24144 Y5 4.30978 0.00001 0.00000 0.00001 0.00001 4.30979 Z5 -0.00210 -0.00001 0.00000 -0.00079 -0.00079 -0.00288 X6 -5.06799 0.00000 0.00000 -0.00057 -0.00056 -5.06855 Y6 -1.08919 -0.00001 0.00000 -0.00006 -0.00006 -1.08925 Z6 3.30059 0.00001 0.00000 -0.00035 -0.00035 3.30024 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 -4.35423 -0.00001 0.00000 -0.00011 -0.00010 -4.35433 Z7 0.00187 0.00000 0.00000 0.00137 0.00137 0.00324 X8 5.06833 0.00000 0.00000 -0.00017 -0.00017 5.06816 Y8 -1.09450 0.00001 0.00000 0.00096 0.00097 -1.09354 Z8 -3.29869 0.00001 0.00000 -0.00049 -0.00049 -3.29918 X9 3.24150 0.00000 0.00000 -0.00005 -0.00005 3.24144 Y9 4.30978 0.00001 0.00000 0.00001 0.00001 4.30979 Z9 -0.00320 -0.00001 0.00000 0.00036 0.00036 -0.00284 X10 5.06765 0.00000 0.00000 0.00073 0.00073 5.06838 Y10 -1.08833 -0.00001 0.00000 -0.00084 -0.00084 -1.08917 Z10 3.30116 0.00001 0.00000 -0.00064 -0.00064 3.30051 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.001371 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-2.782916D-08 Optimization completed. -- Stationary point found. 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0,0.00025692,-0.00031166,-0.00012211,0.00058137,-0.00100466,-0.0001755 7,-0.00045499,-0.00272704,0.00242976,-0.01070564,-0.00223787,0.0019749 8,-0.00076490,0.05276623,-0.03648130,0.10321947||0.00002194,0.00001406 ,0.00002896,0.00000005,-0.00000448,-0.00003499,-0.00002193,0.00001390, 0.00002914,0.00000247,-0.00001408,-0.00001408,-0.00000116,-0.00001083, 0.00000825,0.00000227,0.00000847,-0.00000635,0.00000002,0.00000926,0.0 0000173,-0.00000242,-0.00001404,-0.00001407,0.00000118,-0.00001071,0.0 0000787,-0.00000240,0.00000845,-0.00000647|||@ Mondays are the potholes in the road of life. -- Tom Wilson Job cpu time: 0 days 0 hours 6 minutes 13.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 01 15:03:24 2010.