Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/402322/Gau-29681.inp" -scrdir="/scratch/webmo-13362/402322/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 29682. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 29-Aug-2019 ****************************************** %NProcShared=7 Will use up to 7 processors via shared memory. ------------------------------------------------------------------ #N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity ------------------------------------------------------------------ 1/38=1,57=2,163=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=10,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2,113=1,114=1,124=2103/1,12; 99/5=1,9=1/99; ---------- SCl6 (oct) ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Cl 1 B4 3 A3 2 D2 0 Cl 1 B5 2 A4 3 D3 0 Cl 1 B6 2 A5 3 D4 0 Variables: B1 2.21067 B2 2.21067 B3 2.21067 B4 2.21067 B5 2.21067 B6 2.21067 A1 90. A2 90. A3 90. A4 90. A5 90. D1 -90. D2 180. D3 90. D4 180. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 2.210673 0.000000 0.000000 4 17 0 0.000000 2.210673 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 0.000000 -2.210673 0.000000 7 17 0 -2.210673 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 S 0.000000 2 Cl 2.210673 0.000000 3 Cl 2.210673 3.126364 0.000000 4 Cl 2.210673 3.126364 3.126364 0.000000 5 Cl 2.210673 4.421346 3.126364 3.126364 0.000000 6 Cl 2.210673 3.126364 3.126364 4.421346 3.126364 7 Cl 2.210673 3.126364 4.421346 3.126364 3.126364 6 7 6 Cl 0.000000 7 Cl 3.126364 0.000000 Stoichiometry Cl6S Framework group OH[O(S),3C4(Cl.Cl)] Deg. of freedom 1 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 16 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 2.210673 3 17 0 0.000000 2.210673 0.000000 4 17 0 -2.210673 0.000000 0.000000 5 17 0 0.000000 0.000000 -2.210673 6 17 0 2.210673 0.000000 0.000000 7 17 0 0.000000 -2.210673 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7393104 0.7393104 0.7393104 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2191710000D+05 0.1869240849D-02 0.3301490000D+04 0.1423030646D-01 0.7541460000D+03 0.6969623166D-01 0.2127110000D+03 0.2384871083D+00 0.6798960000D+02 0.4833072195D+00 0.2305150000D+02 0.3380741536D+00 SP 6 1.00 0.000000000000 0.4237350000D+03 -0.2376770499D-02 0.4061009982D-02 0.1007100000D+03 -0.3169300665D-01 0.3068129986D-01 0.3215990000D+02 -0.1133170238D+00 0.1304519994D+00 0.1180790000D+02 0.5609001177D-01 0.3272049985D+00 0.4631100000D+01 0.5922551243D+00 0.4528509980D+00 0.1870250000D+01 0.4550060955D+00 0.2560419989D+00 SP 3 1.00 0.000000000000 0.2615840000D+01 -0.2503731142D+00 -0.1451048955D-01 0.9221670000D+00 0.6695676310D-01 0.3102627765D+00 0.3412870000D+00 0.1054506269D+01 0.7544824565D+00 SP 1 1.00 0.000000000000 0.1171670000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 10 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 21 symmetry adapted cartesian basis functions of B1U symmetry. There are 21 symmetry adapted cartesian basis functions of B2U symmetry. There are 21 symmetry adapted cartesian basis functions of B3U symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 10 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 21 symmetry adapted basis functions of B1U symmetry. There are 21 symmetry adapted basis functions of B2U symmetry. There are 21 symmetry adapted basis functions of B3U symmetry. 133 basis functions, 364 primitive gaussians, 133 cartesian basis functions 59 alpha electrons 59 beta electrons nuclear repulsion energy 1081.4301279429 Hartrees. NAtoms= 7 NActive= 7 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 133 RedAO= T EigKep= 2.63D-02 NBF= 37 10 10 10 3 21 21 21 NBsUse= 133 1.00D-06 EigRej= -1.00D+00 NBFU= 37 10 10 10 3 21 21 21 ExpMin= 1.17D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (EG) (EG) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state of the initial guess is 1-A1G. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -3159.16980129 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T1G) (T1G) (T1G) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1G) (T1G) (T1G) Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (A1G) (EG) (EG) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (T1U) (T1U) (T1U) (EG) (EG) (T1G) (T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2U) (T2U) (T2U) (A2U) (EU) (EU) (A2G) (T2G) (T2G) (T2G) (T2U) (T2U) (T2U) (T2G) (T2G) (T2G) (T1G) (T1G) (T1G) (EG) (EG) (T1U) (T1U) (T1U) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (A1G) (A1G) (T1U) (T1U) (T1U) (EG) (EG) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -101.59139-101.59139-101.59139-101.59139-101.59139 Alpha occ. eigenvalues -- -101.59139 -89.19770 -9.50859 -9.50859 -9.50858 Alpha occ. eigenvalues -- -9.50858 -9.50858 -9.50855 -8.22907 -7.27458 Alpha occ. eigenvalues -- -7.27455 -7.27455 -7.27454 -7.27454 -7.27454 Alpha occ. eigenvalues -- -7.26144 -7.26144 -7.26144 -7.26143 -7.26143 Alpha occ. eigenvalues -- -7.26143 -7.26143 -7.26143 -7.26143 -7.26142 Alpha occ. eigenvalues -- -7.26142 -7.26142 -6.19215 -6.19215 -6.19215 Alpha occ. eigenvalues -- -1.01044 -0.87099 -0.87099 -0.87099 -0.83869 Alpha occ. eigenvalues -- -0.83869 -0.74745 -0.54605 -0.54605 -0.54605 Alpha occ. eigenvalues -- -0.40551 -0.40551 -0.40551 -0.38362 -0.38362 Alpha occ. eigenvalues -- -0.35574 -0.35574 -0.35574 -0.35335 -0.35335 Alpha occ. eigenvalues -- -0.35335 -0.32498 -0.32498 -0.32498 Alpha virt. eigenvalues -- -0.25931 -0.13718 -0.13718 -0.13718 0.23145 Alpha virt. eigenvalues -- 0.30318 0.30318 0.30318 0.34164 0.34164 Alpha virt. eigenvalues -- 0.34164 0.34942 0.35073 0.35073 0.36266 Alpha virt. eigenvalues -- 0.36266 0.36266 0.46724 0.46724 0.46724 Alpha virt. eigenvalues -- 0.47156 0.47156 0.47156 0.49696 0.49696 Alpha virt. eigenvalues -- 0.53482 0.53482 0.53482 0.57016 0.57016 Alpha virt. eigenvalues -- 0.57016 0.57517 0.57517 0.65106 0.65106 Alpha virt. eigenvalues -- 0.65106 0.65769 0.80211 0.80211 0.80211 Alpha virt. eigenvalues -- 0.82951 0.83088 0.83088 0.83308 0.83363 Alpha virt. eigenvalues -- 0.83363 0.83363 0.86334 0.86334 0.86334 Alpha virt. eigenvalues -- 0.86398 0.86398 0.86398 0.87271 0.87271 Alpha virt. eigenvalues -- 0.87271 0.88360 0.88360 0.99327 0.99327 Alpha virt. eigenvalues -- 0.99327 1.18740 1.18740 1.20965 1.20965 Alpha virt. eigenvalues -- 1.20965 1.25395 3.74472 4.10831 4.22015 Alpha virt. eigenvalues -- 4.22015 4.22015 4.23521 4.23521 Molecular Orbital Coefficients: 1 2 3 4 5 (EG)--O (EG)--O (A1G)--O (T1U)--O (T1U)--O Eigenvalues -- 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107 4PY 0.00000 0.00000 0.00000 -0.01738 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01738 109 5XX 0.00006 -0.00561 0.00000 0.00000 0.00000 110 5YY 0.00006 -0.00345 0.00000 0.00000 0.00000 111 5ZZ 0.00006 -0.00345 0.00000 0.00000 0.00000 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00000 117 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 3S 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 122 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 123 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4S 0.00000 0.00001 0.00001 0.00002 0.00000 125 4PX 0.00000 0.00007 0.00005 0.00004 0.00000 126 4PY 0.00000 0.00003 0.00012 0.00005 0.00000 127 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 128 5XX 0.00000 0.00000 0.00000 0.00000 0.00000 129 5YY 0.00000 0.00000 0.00000 0.00000 0.00000 130 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 3S 1.26872 102 3PX 0.00000 0.64822 103 3PY 0.00000 0.00000 1.10867 104 3PZ 0.00000 0.00000 0.00000 1.10867 105 4S 0.44908 0.00000 0.00000 0.00000 0.27086 106 4PX 0.00000 0.17189 0.00000 0.00000 0.00000 107 4PY 0.00000 0.00000 0.36408 0.00000 0.00000 108 4PZ 0.00000 0.00000 0.00000 0.36408 0.00000 109 5XX 0.00302 0.00000 0.00000 0.00000 -0.00260 110 5YY -0.01750 0.00000 0.00000 0.00000 -0.00428 111 5ZZ -0.01750 0.00000 0.00000 0.00000 -0.00428 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00000 0.00000 0.00000 0.00000 0.00001 117 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 118 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 119 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 3S 0.00000 -0.00001 -0.00007 0.00000 -0.00006 121 3PX -0.00007 -0.00016 -0.00025 0.00000 -0.00075 122 3PY -0.00001 -0.00049 -0.00016 0.00000 -0.00063 123 3PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 124 4S -0.00006 -0.00063 -0.00075 0.00000 0.00002 125 4PX -0.00117 -0.00213 -0.00190 0.00000 -0.00146 126 4PY -0.00010 -0.00551 -0.00193 0.00000 -0.00137 127 4PZ 0.00000 0.00000 0.00000 -0.00022 0.00000 128 5XX 0.00000 0.00001 0.00001 0.00000 0.00004 129 5YY 0.00000 -0.00001 -0.00001 0.00000 -0.00009 130 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00001 131 5XY 0.00000 0.00001 0.00001 0.00000 -0.00005 132 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 4PX 0.13621 107 4PY 0.00000 0.30992 108 4PZ 0.00000 0.00000 0.30992 109 5XX 0.00000 0.00000 0.00000 0.00665 110 5YY 0.00000 0.00000 0.00000 -0.00038 0.00162 111 5ZZ 0.00000 0.00000 0.00000 -0.00038 0.00045 112 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 116 2S 0.00003 0.00007 0.00000 0.00000 0.00000 117 2PX 0.00005 0.00004 0.00000 0.00000 0.00000 118 2PY 0.00012 0.00005 0.00000 0.00000 0.00000 119 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 3S -0.00010 -0.00117 0.00000 0.00000 0.00000 121 3PX -0.00193 -0.00190 0.00000 -0.00001 0.00001 122 3PY -0.00551 -0.00213 0.00000 -0.00001 0.00001 123 3PZ 0.00000 0.00000 -0.00022 0.00000 0.00000 124 4S -0.00137 -0.00146 0.00000 -0.00009 0.00004 125 4PX -0.00375 -0.00255 0.00000 -0.00021 0.00022 126 4PY -0.01171 -0.00375 0.00000 -0.00032 0.00014 127 4PZ 0.00000 0.00000 -0.00072 0.00000 0.00000 128 5XX 0.00014 0.00022 0.00000 0.00000 0.00000 129 5YY -0.00032 -0.00021 0.00000 0.00000 0.00000 130 5ZZ 0.00002 -0.00002 0.00000 0.00000 0.00000 131 5XY 0.00002 0.00013 0.00000 0.00000 0.00000 132 5XZ 0.00000 0.00000 0.00001 0.00000 0.00000 133 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 5ZZ 0.00162 112 5XY 0.00000 0.00096 113 5XZ 0.00000 0.00000 0.00096 114 5YZ 0.00000 0.00000 0.00000 0.00003 115 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.16114 116 2S 0.00000 0.00000 0.00000 0.00000 -0.16559 117 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 3S 0.00000 0.00000 0.00000 0.00000 0.00059 121 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 122 3PY 0.00000 0.00001 0.00000 0.00000 0.00000 123 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 124 4S 0.00001 -0.00005 0.00000 0.00000 0.00244 125 4PX -0.00002 0.00013 0.00000 0.00000 0.00000 126 4PY 0.00002 0.00002 0.00000 0.00000 0.00000 127 4PZ 0.00000 0.00000 0.00000 0.00001 0.00000 128 5XX 0.00000 0.00000 0.00000 0.00000 0.00006 129 5YY 0.00000 0.00000 0.00000 0.00000 0.00006 130 5ZZ 0.00000 0.00000 0.00000 0.00000 0.00006 131 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 2S 2.39715 117 2PX 0.00000 2.13157 118 2PY 0.00000 0.00000 2.06179 119 2PZ 0.00000 0.00000 0.00000 2.13157 120 3S -0.15708 0.00000 0.00000 0.00000 1.26872 121 3PX 0.00000 -0.12158 0.00000 0.00000 0.00000 122 3PY 0.00000 0.00000 -0.06291 0.00000 0.00000 123 3PZ 0.00000 0.00000 0.00000 -0.12158 0.00000 124 4S -0.07706 0.00000 0.00000 0.00000 0.44908 125 4PX 0.00000 -0.01738 0.00000 0.00000 0.00000 126 4PY 0.00000 0.00000 -0.00902 0.00000 0.00000 127 4PZ 0.00000 0.00000 0.00000 -0.01738 0.00000 128 5XX -0.00345 0.00000 0.00000 0.00000 -0.01750 129 5YY -0.00561 0.00000 0.00000 0.00000 0.00302 130 5ZZ -0.00345 0.00000 0.00000 0.00000 -0.01750 131 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 125 121 3PX 1.10867 122 3PY 0.00000 0.64822 123 3PZ 0.00000 0.00000 1.10867 124 4S 0.00000 0.00000 0.00000 0.27086 125 4PX 0.36408 0.00000 0.00000 0.00000 0.30992 126 4PY 0.00000 0.17189 0.00000 0.00000 0.00000 127 4PZ 0.00000 0.00000 0.36408 0.00000 0.00000 128 5XX 0.00000 0.00000 0.00000 -0.00428 0.00000 129 5YY 0.00000 0.00000 0.00000 -0.00260 0.00000 130 5ZZ 0.00000 0.00000 0.00000 -0.00428 0.00000 131 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 126 127 128 129 130 126 4PY 0.13621 127 4PZ 0.00000 0.30992 128 5XX 0.00000 0.00000 0.00162 129 5YY 0.00000 0.00000 -0.00038 0.00665 130 5ZZ 0.00000 0.00000 0.00045 -0.00038 0.00162 131 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 132 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 133 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 131 132 133 131 5XY 0.00096 132 5XZ 0.00000 0.00003 133 5YZ 0.00000 0.00000 0.00096 Gross orbital populations: 1 1 1 S 1S 1.99861 2 2S 1.99107 3 2PX 1.98815 4 2PY 1.98815 5 2PZ 1.98815 6 3S 1.40029 7 3PX 0.89124 8 3PY 0.89124 9 3PZ 0.89124 10 4S 0.54633 11 4PX 0.38619 12 4PY 0.38619 13 4PZ 0.38619 14 5XX 0.05492 15 5YY 0.05492 16 5ZZ 0.05492 17 5XY 0.02147 18 5XZ 0.02147 19 5YZ 0.02147 20 2 Cl 1S 1.99866 21 2S 1.98846 22 2PX 1.99261 23 2PY 1.99261 24 2PZ 1.98751 25 3S 1.49627 26 3PX 1.34789 27 3PY 1.34789 28 3PZ 0.84512 29 4S 0.52136 30 4PX 0.63213 31 4PY 0.63213 32 4PZ 0.25417 33 5XX -0.02439 34 5YY -0.02439 35 5ZZ 0.01419 36 5XY 0.00009 37 5XZ 0.00201 38 5YZ 0.00201 39 3 Cl 1S 1.99866 40 2S 1.98846 41 2PX 1.99261 42 2PY 1.98751 43 2PZ 1.99261 44 3S 1.49627 45 3PX 1.34789 46 3PY 0.84512 47 3PZ 1.34789 48 4S 0.52136 49 4PX 0.63213 50 4PY 0.25417 51 4PZ 0.63213 52 5XX -0.02439 53 5YY 0.01419 54 5ZZ -0.02439 55 5XY 0.00201 56 5XZ 0.00009 57 5YZ 0.00201 58 4 Cl 1S 1.99866 59 2S 1.98846 60 2PX 1.98751 61 2PY 1.99261 62 2PZ 1.99261 63 3S 1.49627 64 3PX 0.84512 65 3PY 1.34789 66 3PZ 1.34789 67 4S 0.52136 68 4PX 0.25417 69 4PY 0.63213 70 4PZ 0.63213 71 5XX 0.01419 72 5YY -0.02439 73 5ZZ -0.02439 74 5XY 0.00201 75 5XZ 0.00201 76 5YZ 0.00009 77 5 Cl 1S 1.99866 78 2S 1.98846 79 2PX 1.99261 80 2PY 1.99261 81 2PZ 1.98751 82 3S 1.49627 83 3PX 1.34789 84 3PY 1.34789 85 3PZ 0.84512 86 4S 0.52136 87 4PX 0.63213 88 4PY 0.63213 89 4PZ 0.25417 90 5XX -0.02439 91 5YY -0.02439 92 5ZZ 0.01419 93 5XY 0.00009 94 5XZ 0.00201 95 5YZ 0.00201 96 6 Cl 1S 1.99866 97 2S 1.98846 98 2PX 1.98751 99 2PY 1.99261 100 2PZ 1.99261 101 3S 1.49627 102 3PX 0.84512 103 3PY 1.34789 104 3PZ 1.34789 105 4S 0.52136 106 4PX 0.25417 107 4PY 0.63213 108 4PZ 0.63213 109 5XX 0.01419 110 5YY -0.02439 111 5ZZ -0.02439 112 5XY 0.00201 113 5XZ 0.00201 114 5YZ 0.00009 115 7 Cl 1S 1.99866 116 2S 1.98846 117 2PX 1.99261 118 2PY 1.98751 119 2PZ 1.99261 120 3S 1.49627 121 3PX 1.34789 122 3PY 0.84512 123 3PZ 1.34789 124 4S 0.52136 125 4PX 0.63213 126 4PY 0.25417 127 4PZ 0.63213 128 5XX -0.02439 129 5YY 0.01419 130 5ZZ -0.02439 131 5XY 0.00201 132 5XZ 0.00009 133 5YZ 0.00201 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 S 15.496371 0.077637 0.077637 0.077637 0.077637 0.077637 2 Cl 0.077637 17.149812 -0.057449 -0.057449 0.008646 -0.057449 3 Cl 0.077637 -0.057449 17.149812 -0.057449 -0.057449 -0.057449 4 Cl 0.077637 -0.057449 -0.057449 17.149812 -0.057449 0.008646 5 Cl 0.077637 0.008646 -0.057449 -0.057449 17.149812 -0.057449 6 Cl 0.077637 -0.057449 -0.057449 0.008646 -0.057449 17.149812 7 Cl 0.077637 -0.057449 0.008646 -0.057449 -0.057449 -0.057449 7 1 S 0.077637 2 Cl -0.057449 3 Cl 0.008646 4 Cl -0.057449 5 Cl -0.057449 6 Cl -0.057449 7 Cl 17.149812 Mulliken charges: 1 1 S 0.037806 2 Cl -0.006301 3 Cl -0.006301 4 Cl -0.006301 5 Cl -0.006301 6 Cl -0.006301 7 Cl -0.006301 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 0.037806 2 Cl -0.006301 3 Cl -0.006301 4 Cl -0.006301 5 Cl -0.006301 6 Cl -0.006301 7 Cl -0.006301 Electronic spatial extent (au): = 1978.4800 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -88.9380 YY= -88.9380 ZZ= -88.9380 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -767.3948 YYYY= -767.3948 ZZZZ= -767.3948 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -284.0119 XXZZ= -284.0119 YYZZ= -284.0119 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.081430127943D+03 E-N=-9.666919651561D+03 KE= 3.149691576795D+03 Symmetry AG KE= 1.387838885928D+03 Symmetry B1G KE= 9.166273900766D+01 Symmetry B2G KE= 9.166273900766D+01 Symmetry B3G KE= 9.166273900766D+01 Symmetry AU KE= 8.830344933991D-21 Symmetry B1U KE= 4.956214912812D+02 Symmetry B2U KE= 4.956214912812D+02 Symmetry B3U KE= 4.956214912812D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (EG)--O -101.591392 136.906924 2 (EG)--O -101.591392 136.906924 3 (A1G)--O -101.591392 136.907038 4 (T1U)--O -101.591392 136.906993 5 (T1U)--O -101.591392 136.906993 6 (T1U)--O -101.591392 136.906993 7 (A1G)--O -89.197696 120.981082 8 (EG)--O -9.508587 21.546802 9 (EG)--O -9.508587 21.546802 10 (T1U)--O -9.508582 21.546852 11 (T1U)--O -9.508582 21.546852 12 (T1U)--O -9.508582 21.546852 13 (A1G)--O -9.508550 21.546567 14 (A1G)--O -8.229071 18.519732 15 (A1G)--O -7.274582 20.532457 16 (EG)--O -7.274547 20.535089 17 (EG)--O -7.274547 20.535089 18 (T1U)--O -7.274540 20.536882 19 (T1U)--O -7.274540 20.536882 20 (T1U)--O -7.274540 20.536882 21 (T1G)--O -7.261436 20.550310 22 (T1G)--O -7.261436 20.550310 23 (T1G)--O -7.261436 20.550310 24 (T1U)--O -7.261427 20.553061 25 (T1U)--O -7.261427 20.553061 26 (T1U)--O -7.261427 20.553061 27 (T2U)--O -7.261425 20.553113 28 (T2U)--O -7.261425 20.553113 29 (T2U)--O -7.261425 20.553113 30 (T2G)--O -7.261415 20.555836 31 (T2G)--O -7.261415 20.555836 32 (T2G)--O -7.261415 20.555836 33 (T1U)--O -6.192154 17.518968 34 (T1U)--O -6.192154 17.518968 35 (T1U)--O -6.192154 17.518968 36 (A1G)--O -1.010444 2.359849 37 (T1U)--O -0.870987 2.968183 38 (T1U)--O -0.870987 2.968183 39 (T1U)--O -0.870987 2.968183 40 (EG)--O -0.838687 3.311069 41 (EG)--O -0.838687 3.311069 42 (A1G)--O -0.747453 3.455505 43 (T1U)--O -0.546048 2.339998 44 (T1U)--O -0.546048 2.339998 45 (T1U)--O -0.546048 2.339998 46 (T2G)--O -0.405507 2.034659 47 (T2G)--O -0.405507 2.034659 48 (T2G)--O -0.405507 2.034659 49 (EG)--O -0.383616 2.508723 50 (EG)--O -0.383616 2.508723 51 (T1U)--O -0.355739 2.441633 52 (T1U)--O -0.355739 2.441633 53 (T1U)--O -0.355739 2.441633 54 (T2U)--O -0.353350 2.445063 55 (T2U)--O -0.353350 2.445063 56 (T2U)--O -0.353350 2.445063 57 (T1G)--O -0.324980 2.690564 58 (T1G)--O -0.324980 2.690564 59 (T1G)--O -0.324980 2.690564 60 (A1G)--V -0.259310 3.088227 61 (T1U)--V -0.137184 3.162977 62 (T1U)--V -0.137184 3.162977 63 (T1U)--V -0.137184 3.162977 64 (A1G)--V 0.231451 2.018931 65 (T1U)--V 0.303176 2.510800 66 (T1U)--V 0.303176 2.510800 67 (T1U)--V 0.303176 2.510800 68 (T2G)--V 0.341638 2.895653 69 (T2G)--V 0.341638 2.895653 70 (T2G)--V 0.341638 2.895653 71 (A1G)--V 0.349416 2.157623 72 (EG)--V 0.350732 2.248138 73 (EG)--V 0.350732 2.248138 74 (T1U)--V 0.362663 2.358756 75 (T1U)--V 0.362663 2.358756 76 (T1U)--V 0.362663 2.358756 77 (T2U)--V 0.467245 2.712743 78 (T2U)--V 0.467245 2.712743 79 (T2U)--V 0.467245 2.712743 80 (T1U)--V 0.471557 2.658823 81 (T1U)--V 0.471557 2.658823 82 (T1U)--V 0.471557 2.658823 83 (EG)--V 0.496962 2.618016 84 (EG)--V 0.496962 2.618016 85 (T1G)--V 0.534820 2.607503 86 (T1G)--V 0.534820 2.607503 87 (T1G)--V 0.534820 2.607503 88 (T2G)--V 0.570162 2.294655 89 (T2G)--V 0.570162 2.294655 90 (T2G)--V 0.570162 2.294655 91 (EG)--V 0.575172 2.762089 92 (EG)--V 0.575172 2.762089 93 (T1U)--V 0.651061 2.719968 94 (T1U)--V 0.651061 2.719968 95 (T1U)--V 0.651061 2.719968 96 (A1G)--V 0.657687 3.538901 97 (T2U)--V 0.802108 2.628429 98 (T2U)--V 0.802108 2.628429 99 (T2U)--V 0.802108 2.628429 100 (A2U)--V 0.829511 2.624019 101 (EU)--V 0.830877 2.625491 102 (EU)--V 0.830877 2.625491 103 (A2G)--V 0.833084 2.627988 104 (T2G)--V 0.833633 2.632207 105 (T2G)--V 0.833633 2.632207 106 (T2G)--V 0.833633 2.632207 107 (T2U)--V 0.863342 2.700263 108 (T2U)--V 0.863342 2.700263 109 (T2U)--V 0.863342 2.700263 110 (T2G)--V 0.863978 2.708679 111 (T2G)--V 0.863978 2.708679 112 (T2G)--V 0.863978 2.708679 113 (T1G)--V 0.872710 2.797923 114 (T1G)--V 0.872710 2.797923 115 (T1G)--V 0.872710 2.797923 116 (EG)--V 0.883600 2.850206 117 (EG)--V 0.883600 2.850206 118 (T1U)--V 0.993265 3.228312 119 (T1U)--V 0.993265 3.228312 120 (T1U)--V 0.993265 3.228312 121 (EG)--V 1.187396 3.093700 122 (EG)--V 1.187396 3.093700 123 (T1U)--V 1.209647 2.971437 124 (T1U)--V 1.209647 2.971437 125 (T1U)--V 1.209647 2.971437 126 (A1G)--V 1.253955 3.060793 127 (A1G)--V 3.744725 12.776660 128 (A1G)--V 4.108312 15.004871 129 (T1U)--V 4.220151 14.889163 130 (T1U)--V 4.220151 14.889163 131 (T1U)--V 4.220151 14.889163 132 (EG)--V 4.235214 14.888871 133 (EG)--V 4.235214 14.888871 Total kinetic energy from orbitals= 3.149691576795D+03 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/402322/Gau-29682.EIn" output file "/scratch/webmo-13362/402322/Gau-29682.EOu" message file "/scratch/webmo-13362/402322/Gau-29682.EMs" fchk file "/scratch/webmo-13362/402322/Gau-29682.EFC" mat. el file "/scratch/webmo-13362/402322/Gau-29682.EUF" Writing Wrt12E file "/scratch/webmo-13362/402322/Gau-29682.EUF" Gaussian matrix elements Version 1 NLab= 7 Len12L=8 Len4L=8 Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OVERLAP from file 514 offset 0 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 515 offset 0 to matrix element file. Write CORE HAMILTONIAN BETA from file 515 offset 8911 to matrix element file. Write KINETIC ENERGY from file 516 offset 0 to matrix element file. Write ORTHOGONAL BASIS from file 685 offset 0 to matrix element file. Write DIPOLE INTEGRALS from file 518 offset 0 to matrix element file. Array DIP VEL INTEGRALS on file 572 does not exist. Array R X DEL INTEGRALS on file 572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 10528 offset 0 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 to matrix element file. No 2e integrals to process. Perform NBO analysis... *********************************** NBO 6.0 *********************************** 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 ***************************** UW-Madison (100035) ***************************** (c) Copyright 1996-2017 Board of Regents of the University of Wisconsin System on behalf of the Theoretical Chemistry Institute. All rights reserved. Cite this program as: NBO 6.0. E. D. Glendening, J. K. Badenhoop, A. E. Reed, J. E. Carpenter, J. A. Bohmann, C. M. Morales, C. R. Landis, and F. Weinhold (Theoretical Chemistry Institute, University of Wisconsin, Madison, WI, 2013); http://nbo6.chem.wisc.edu/ /NRT / : Natural Resonance Theory Analysis /AOPNAO / : Write the AO to PNAO transformation to lfn32 /AOPNHO / : Write the AO to PNHO transformation to lfn34 /AOPNBO / : Write the AO to PNBO transformation to lfn36 /DMNAO / : Write the NAO density matrix to lfn82 /DMNHO / : Write the NHO density matrix to lfn84 /DMNBO / : Write the NBO density matrix to lfn86 /FNAO / : Write the NAO Fock matrix to lfn92 /FNHO / : Write the NHO Fock matrix to lfn94 /FNBO / : Write the NBO Fock matrix to lfn96 /FILE / : Set to NBODATA Filename set to NBODATA Job title: SCl6 (oct) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 S 1 s Cor( 1s) 2.00000 -88.57687 2 S 1 s Cor( 2s) 1.99998 -8.84948 3 S 1 s Val( 3s) 1.62604 -0.79679 4 S 1 s Ryd( 4s) 0.00040 0.97804 5 S 1 s Ryd( 5s) 0.00000 3.26440 6 S 1 px Cor( 2p) 1.99998 -6.19204 7 S 1 px Val( 3p) 1.19302 -0.42646 8 S 1 px Ryd( 4p) 0.00940 0.49775 9 S 1 py Cor( 2p) 1.99998 -6.19204 10 S 1 py Val( 3p) 1.19302 -0.42646 11 S 1 py Ryd( 4p) 0.00940 0.49775 12 S 1 pz Cor( 2p) 1.99998 -6.19204 13 S 1 pz Val( 3p) 1.19302 -0.42646 14 S 1 pz Ryd( 4p) 0.00940 0.49775 15 S 1 dxy Ryd( 3d) 0.00861 0.56666 16 S 1 dxz Ryd( 3d) 0.00861 0.56666 17 S 1 dyz Ryd( 3d) 0.00861 0.56666 18 S 1 dx2y2 Ryd( 3d) 0.04159 0.65000 19 S 1 dz2 Ryd( 3d) 0.04159 0.65000 20 Cl 2 s Cor( 1s) 2.00000 -101.46924 21 Cl 2 s Cor( 2s) 1.99999 -9.63046 22 Cl 2 s Val( 3s) 1.94571 -0.80555 23 Cl 2 s Ryd( 4s) 0.00373 0.53170 24 Cl 2 s Ryd( 5s) 0.00001 4.20280 25 Cl 2 px Cor( 2p) 2.00000 -7.26140 26 Cl 2 px Val( 3p) 1.98172 -0.35899 27 Cl 2 px Ryd( 4p) 0.00099 0.48334 28 Cl 2 py Cor( 2p) 2.00000 -7.26140 29 Cl 2 py Val( 3p) 1.98172 -0.35899 30 Cl 2 py Ryd( 4p) 0.00099 0.48334 31 Cl 2 pz Cor( 2p) 1.99999 -7.27454 32 Cl 2 pz Val( 3p) 1.18518 -0.34210 33 Cl 2 pz Ryd( 4p) 0.00261 0.50874 34 Cl 2 dxy Ryd( 3d) 0.00003 0.83126 35 Cl 2 dxz Ryd( 3d) 0.00096 0.85427 36 Cl 2 dyz Ryd( 3d) 0.00096 0.85427 37 Cl 2 dx2y2 Ryd( 3d) 0.00017 0.84446 38 Cl 2 dz2 Ryd( 3d) 0.00478 0.95581 39 Cl 3 s Cor( 1s) 2.00000 -101.46924 40 Cl 3 s Cor( 2s) 1.99999 -9.63046 41 Cl 3 s Val( 3s) 1.94571 -0.80555 42 Cl 3 s Ryd( 4s) 0.00373 0.53170 43 Cl 3 s Ryd( 5s) 0.00001 4.20280 44 Cl 3 px Cor( 2p) 2.00000 -7.26140 45 Cl 3 px Val( 3p) 1.98172 -0.35899 46 Cl 3 px Ryd( 4p) 0.00099 0.48334 47 Cl 3 py Cor( 2p) 1.99999 -7.27454 48 Cl 3 py Val( 3p) 1.18518 -0.34210 49 Cl 3 py Ryd( 4p) 0.00261 0.50874 50 Cl 3 pz Cor( 2p) 2.00000 -7.26140 51 Cl 3 pz Val( 3p) 1.98172 -0.35899 52 Cl 3 pz Ryd( 4p) 0.00099 0.48334 53 Cl 3 dxy Ryd( 3d) 0.00096 0.85427 54 Cl 3 dxz Ryd( 3d) 0.00003 0.83126 55 Cl 3 dyz Ryd( 3d) 0.00096 0.85427 56 Cl 3 dx2y2 Ryd( 3d) 0.00363 0.92797 57 Cl 3 dz2 Ryd( 3d) 0.00132 0.87230 58 Cl 4 s Cor( 1s) 2.00000 -101.46924 59 Cl 4 s Cor( 2s) 1.99999 -9.63046 60 Cl 4 s Val( 3s) 1.94571 -0.80555 61 Cl 4 s Ryd( 4s) 0.00373 0.53170 62 Cl 4 s Ryd( 5s) 0.00001 4.20280 63 Cl 4 px Cor( 2p) 1.99999 -7.27454 64 Cl 4 px Val( 3p) 1.18518 -0.34210 65 Cl 4 px Ryd( 4p) 0.00261 0.50874 66 Cl 4 py Cor( 2p) 2.00000 -7.26140 67 Cl 4 py Val( 3p) 1.98172 -0.35899 68 Cl 4 py Ryd( 4p) 0.00099 0.48334 69 Cl 4 pz Cor( 2p) 2.00000 -7.26140 70 Cl 4 pz Val( 3p) 1.98172 -0.35899 71 Cl 4 pz Ryd( 4p) 0.00099 0.48334 72 Cl 4 dxy Ryd( 3d) 0.00096 0.85427 73 Cl 4 dxz Ryd( 3d) 0.00096 0.85427 74 Cl 4 dyz Ryd( 3d) 0.00003 0.83126 75 Cl 4 dx2y2 Ryd( 3d) 0.00363 0.92797 76 Cl 4 dz2 Ryd( 3d) 0.00132 0.87230 77 Cl 5 s Cor( 1s) 2.00000 -101.46924 78 Cl 5 s Cor( 2s) 1.99999 -9.63046 79 Cl 5 s Val( 3s) 1.94571 -0.80555 80 Cl 5 s Ryd( 4s) 0.00373 0.53170 81 Cl 5 s Ryd( 5s) 0.00001 4.20280 82 Cl 5 px Cor( 2p) 2.00000 -7.26140 83 Cl 5 px Val( 3p) 1.98172 -0.35899 84 Cl 5 px Ryd( 4p) 0.00099 0.48334 85 Cl 5 py Cor( 2p) 2.00000 -7.26140 86 Cl 5 py Val( 3p) 1.98172 -0.35899 87 Cl 5 py Ryd( 4p) 0.00099 0.48334 88 Cl 5 pz Cor( 2p) 1.99999 -7.27454 89 Cl 5 pz Val( 3p) 1.18518 -0.34210 90 Cl 5 pz Ryd( 4p) 0.00261 0.50874 91 Cl 5 dxy Ryd( 3d) 0.00003 0.83126 92 Cl 5 dxz Ryd( 3d) 0.00096 0.85427 93 Cl 5 dyz Ryd( 3d) 0.00096 0.85427 94 Cl 5 dx2y2 Ryd( 3d) 0.00017 0.84446 95 Cl 5 dz2 Ryd( 3d) 0.00478 0.95581 96 Cl 6 s Cor( 1s) 2.00000 -101.46924 97 Cl 6 s Cor( 2s) 1.99999 -9.63046 98 Cl 6 s Val( 3s) 1.94571 -0.80555 99 Cl 6 s Ryd( 4s) 0.00373 0.53170 100 Cl 6 s Ryd( 5s) 0.00001 4.20280 101 Cl 6 px Cor( 2p) 1.99999 -7.27454 102 Cl 6 px Val( 3p) 1.18518 -0.34210 103 Cl 6 px Ryd( 4p) 0.00261 0.50874 104 Cl 6 py Cor( 2p) 2.00000 -7.26140 105 Cl 6 py Val( 3p) 1.98172 -0.35899 106 Cl 6 py Ryd( 4p) 0.00099 0.48334 107 Cl 6 pz Cor( 2p) 2.00000 -7.26140 108 Cl 6 pz Val( 3p) 1.98172 -0.35899 109 Cl 6 pz Ryd( 4p) 0.00099 0.48334 110 Cl 6 dxy Ryd( 3d) 0.00096 0.85427 111 Cl 6 dxz Ryd( 3d) 0.00096 0.85427 112 Cl 6 dyz Ryd( 3d) 0.00003 0.83126 113 Cl 6 dx2y2 Ryd( 3d) 0.00363 0.92797 114 Cl 6 dz2 Ryd( 3d) 0.00132 0.87230 115 Cl 7 s Cor( 1s) 2.00000 -101.46924 116 Cl 7 s Cor( 2s) 1.99999 -9.63046 117 Cl 7 s Val( 3s) 1.94571 -0.80555 118 Cl 7 s Ryd( 4s) 0.00373 0.53170 119 Cl 7 s Ryd( 5s) 0.00001 4.20280 120 Cl 7 px Cor( 2p) 2.00000 -7.26140 121 Cl 7 px Val( 3p) 1.98172 -0.35899 122 Cl 7 px Ryd( 4p) 0.00099 0.48334 123 Cl 7 py Cor( 2p) 1.99999 -7.27454 124 Cl 7 py Val( 3p) 1.18518 -0.34210 125 Cl 7 py Ryd( 4p) 0.00261 0.50874 126 Cl 7 pz Cor( 2p) 2.00000 -7.26140 127 Cl 7 pz Val( 3p) 1.98172 -0.35899 128 Cl 7 pz Ryd( 4p) 0.00099 0.48334 129 Cl 7 dxy Ryd( 3d) 0.00096 0.85427 130 Cl 7 dxz Ryd( 3d) 0.00003 0.83126 131 Cl 7 dyz Ryd( 3d) 0.00096 0.85427 132 Cl 7 dx2y2 Ryd( 3d) 0.00363 0.92797 133 Cl 7 dz2 Ryd( 3d) 0.00132 0.87230 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- S 1 0.65737 9.99992 5.20510 0.13761 15.34263 Cl 2 -0.10956 9.99998 7.09434 0.01525 17.10956 Cl 3 -0.10956 9.99998 7.09434 0.01525 17.10956 Cl 4 -0.10956 9.99998 7.09434 0.01525 17.10956 Cl 5 -0.10956 9.99998 7.09434 0.01525 17.10956 Cl 6 -0.10956 9.99998 7.09434 0.01525 17.10956 Cl 7 -0.10956 9.99998 7.09434 0.01525 17.10956 ==================================================================== * Total * 0.00000 69.99980 47.77112 0.22908 118.00000 Natural Population --------------------------------------------------------- Core 69.99980 ( 99.9997% of 70) Valence 47.77112 ( 99.5232% of 48) Natural Minimal Basis 117.77092 ( 99.8059% of 118) Natural Rydberg Basis 0.22908 ( 0.1941% of 118) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- S 1 [core]3s( 1.63)3p( 3.58)3d( 0.11)4p( 0.03) Cl 2 [core]3s( 1.95)3p( 5.15)3d( 0.01) Cl 3 [core]3s( 1.95)3p( 5.15)3d( 0.01) Cl 4 [core]3s( 1.95)3p( 5.15)3d( 0.01) Cl 5 [core]3s( 1.95)3p( 5.15)3d( 0.01) Cl 6 [core]3s( 1.95)3p( 5.15)3d( 0.01) Cl 7 [core]3s( 1.95)3p( 5.15)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Max Occ ------------------- ----------------- occ occ Cycle Ctr Thresh Lewis non-Lewis CR BD nC LP (L) (NL) ============================================================================ 1 2 1.90 113.38034 4.61966 35 1 0 23 5 5 2 2 1.77 115.88863 2.11137 35 5 0 19 1 5 3 2 1.62 115.18160 2.81840 35 3 0 21 2 4 4 2 1.43 115.18160 2.81840 35 3 0 21 2 4 5 2 1.40 115.44028 2.55972 35 4 0 20 1 4 6 2 1.77 115.88863 2.11137 35 5 0 19 1 5 ---------------------------------------------------------------------------- Strongly delocalized structure accepted ------------------------------------------------------- Core 69.99980 (100.000% of 70) Valence Lewis 45.88883 ( 95.602% of 48) ================== ============================= Total Lewis 115.88863 ( 98.211% of 118) ----------------------------------------------------- Valence non-Lewis 1.92072 ( 1.628% of 118) Rydberg non-Lewis 0.19065 ( 0.162% of 118) ================== ============================= Total non-Lewis 2.11137 ( 1.789% of 118) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1) S 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.99998) CR ( 2) S 1 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 3. (1.99998) CR ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (1.99998) CR ( 4) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) CR ( 5) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (2.00000) CR ( 1)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7. (1.99999) CR ( 2)Cl 2 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99999) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (2.00000) CR ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (1.99999) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99999) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99999) CR ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (2.00000) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (2.00000) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (2.00000) CR ( 1)Cl 5 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99999) CR ( 2)Cl 5 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (2.00000) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (2.00000) CR ( 1)Cl 6 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99999) CR ( 2)Cl 6 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 30. (2.00000) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (2.00000) CR ( 1)Cl 7 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99999) CR ( 2)Cl 7 s(100.00%) 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (2.00000) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (1.99999) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 35. (2.00000) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.98544) LP ( 1)Cl 2 s( 95.28%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9761 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2170 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0039 37. (1.98234) LP ( 2)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0000 38. (1.98234) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0000 0.0000 39. (1.98544) LP ( 1)Cl 3 s( 95.28%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9761 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.2170 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0020 40. (1.98234) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0000 0.0000 41. (1.98234) LP ( 3)Cl 3 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 -0.0166 0.0000 0.0000 42. (1.98544) LP ( 1)Cl 4 s( 95.28%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9761 0.0002 0.0004 0.0000 -0.2170 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0020 43. (1.98234) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 44. (1.98234) LP ( 3)Cl 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0166 0.0000 0.0000 0.0000 45. (1.98544) LP ( 1)Cl 5 s( 95.28%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9761 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2170 0.0064 0.0000 0.0000 0.0000 0.0000 0.0039 46. (1.98234) LP ( 2)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 47. (1.98234) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 48. (1.98544) LP ( 1)Cl 6 s( 95.28%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9761 0.0002 0.0004 0.0000 0.2170 -0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0034 -0.0020 49. (1.98234) LP ( 2)Cl 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 -0.0166 0.0000 0.0000 0.0000 0.0000 50. (1.98234) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 -0.0166 0.0000 0.0000 0.0000 51. (1.15039) LP ( 4)Cl 6 s( 4.69%)p20.25( 94.93%)d 0.08( 0.38%) 0.0000 0.0000 0.2165 -0.0015 -0.0031 0.0000 -0.9741 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0537 -0.0310 52. (1.98544) LP ( 1)Cl 7 s( 95.28%)p 0.05( 4.71%)d 0.00( 0.00%) 0.0000 0.0000 0.9761 0.0002 0.0004 0.0000 0.0000 0.0000 0.0000 -0.2170 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0020 53. (1.98234) LP ( 2)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0166 0.0000 0.0000 0.0000 0.0000 54. (1.98234) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0059 0.0000 0.0000 0.0166 0.0000 0.0000 55. (1.77524) BD ( 1) S 1-Cl 2 ( 44.70%) 0.6686* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 0.0000 0.0000 0.0000 0.7071 0.0075 0.0000 0.0000 0.0000 0.2098 0.4562 ( 55.30%) 0.7436*Cl 2 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9722 0.0442 0.0000 0.0000 0.0000 0.0000 0.0696 56. (1.77524) BD ( 1) S 1-Cl 3 ( 44.70%) 0.6686* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 0.7071 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2902 -0.4098 ( 55.30%) 0.7436*Cl 3 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.9722 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0603 -0.0348 57. (1.93676) BD ( 1) S 1-Cl 4 ( 52.37%) 0.7237* S 1 s( 10.27%)p 8.58( 88.19%)d 0.15( 1.54%) 0.0000 0.0000 0.3205 0.0004 0.0000 0.0000 -0.9390 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1075 -0.0621 ( 47.63%) 0.6901*Cl 4 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.9722 -0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0603 -0.0348 58. (1.77524) BD ( 1) S 1-Cl 5 ( 44.70%) 0.6686* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0075 0.0000 0.0000 0.0000 0.2098 0.4562 ( 55.30%) 0.7436*Cl 5 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9722 -0.0442 0.0000 0.0000 0.0000 0.0000 0.0696 59. (1.77524) BD ( 1) S 1-Cl 7 ( 44.70%) 0.6686* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 -0.7071 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2902 -0.4098 ( 55.30%) 0.7436*Cl 7 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 0.9722 -0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0603 -0.0348 ---------------- non-Lewis ---------------------------------------------------- 60. (0.37241) BD*( 1) S 1-Cl 2 ( 55.30%) 0.7436* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 0.0000 0.0000 0.0000 0.7071 0.0075 0.0000 0.0000 0.0000 0.2098 0.4562 ( 44.70%) -0.6686*Cl 2 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9722 0.0442 0.0000 0.0000 0.0000 0.0000 0.0696 61. (0.37241) BD*( 1) S 1-Cl 3 ( 55.30%) 0.7436* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 0.7071 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2902 -0.4098 ( 44.70%) -0.6686*Cl 3 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 -0.9722 0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0603 -0.0348 62. (0.43106) BD*( 1) S 1-Cl 4 ( 47.63%) 0.6901* S 1 s( 10.27%)p 8.58( 88.19%)d 0.15( 1.54%) 0.0000 0.0000 0.3205 0.0004 0.0000 0.0000 -0.9390 -0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1075 -0.0621 ( 52.37%) -0.7237*Cl 4 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.9722 -0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0603 -0.0348 63. (0.37241) BD*( 1) S 1-Cl 5 ( 55.30%) 0.7436* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 0.0000 0.0000 0.0000 -0.7071 -0.0075 0.0000 0.0000 0.0000 0.2098 0.4562 ( 44.70%) -0.6686*Cl 5 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9722 -0.0442 0.0000 0.0000 0.0000 0.0000 0.0696 64. (0.37241) BD*( 1) S 1-Cl 7 ( 55.30%) 0.7436* S 1 s( 22.37%)p 2.34( 52.41%)d 1.13( 25.22%) 0.0000 0.0000 0.4730 0.0005 0.0000 0.0000 0.1553 0.0017 0.0000 -0.7071 -0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2902 -0.4098 ( 44.70%) -0.6686*Cl 7 s( 4.81%)p19.71( 94.71%)d 0.10( 0.48%) 0.0000 0.0000 0.2162 -0.0364 -0.0030 0.0000 0.0000 0.0000 0.0000 0.9722 -0.0442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0603 -0.0348 65. (0.07033) RY ( 1) S 1 s( 0.24%)p 9.54( 2.26%)d99.99( 97.51%) 0.0000 0.0000 0.0486 -0.0012 0.0000 0.0000 0.1474 -0.0290 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8552 -0.4937 66. (0.00954) RY ( 2) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 67. (0.00954) RY ( 3) S 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0107 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 68. (0.00948) RY ( 4) S 1 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0015 -0.0003 0.0000 0.0000 -0.0062 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 -0.0151 69. (0.00861) RY ( 5) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 70. (0.00861) RY ( 6) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 71. (0.00861) RY ( 7) S 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00041) RY ( 8) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 -0.0011 1.0000 0.0000 0.0000 0.0002 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0011 -0.0006 73. (0.00000) RY ( 9) S 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 74. (0.00827) RY ( 1)Cl 2 s( 61.59%)p 0.57( 34.96%)d 0.06( 3.44%) 0.0000 0.0000 0.0116 0.7847 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0668 -0.5875 0.0000 0.0000 0.0000 0.0000 -0.1856 75. (0.00109) RY ( 2)Cl 2 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4443 0.0000 0.0000 0.0000 76. (0.00109) RY ( 3)Cl 2 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 0.4443 0.0000 0.0000 77. (0.00025) RY ( 4)Cl 2 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0161 -0.4091 0.0000 -0.0068 0.1731 0.0000 0.0000 0.0000 0.0000 0.8249 -0.3491 0.0000 0.0000 78. (0.00025) RY ( 5)Cl 2 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0068 -0.1731 0.0000 0.0161 -0.4091 0.0000 0.0000 0.0000 0.0000 0.3491 0.8249 0.0000 0.0000 79. (0.00017) RY ( 6)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 80. (0.00011) RY ( 7)Cl 2 s( 5.82%)p 0.06( 0.33%)d16.13( 93.85%) 0.0000 0.0000 -0.0166 0.2352 -0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0571 0.0014 0.0000 0.0000 0.0000 0.0000 0.9688 81. (0.00004) RY ( 8)Cl 2 s( 33.90%)p 1.90( 64.32%)d 0.05( 1.78%) 82. (0.00003) RY ( 9)Cl 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 83. (0.00000) RY (10)Cl 2 s( 98.60%)p 0.01( 0.96%)d 0.00( 0.44%) 84. (0.00827) RY ( 1)Cl 3 s( 61.59%)p 0.57( 34.96%)d 0.06( 3.44%) 0.0000 0.0000 0.0116 0.7847 -0.0016 0.0000 0.0000 0.0000 0.0000 -0.0668 -0.5875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1607 0.0928 85. (0.00109) RY ( 2)Cl 3 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.7349 0.0000 0.0000 0.0000 0.0000 0.0012 0.5124 0.3644 0.0000 0.2541 0.0000 0.0000 86. (0.00109) RY ( 3)Cl 3 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0012 -0.5124 0.0000 0.0000 0.0000 0.0000 0.0017 0.7349 -0.2541 0.0000 0.3644 0.0000 0.0000 87. (0.00025) RY ( 4)Cl 3 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 -0.4442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8957 0.0000 0.0000 0.0000 0.0000 88. (0.00025) RY ( 5)Cl 3 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 -0.4442 0.0000 0.0000 0.8957 0.0000 0.0000 89. (0.00017) RY ( 6)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.8660 90. (0.00011) RY ( 7)Cl 3 s( 5.82%)p 0.06( 0.33%)d16.13( 93.85%) 0.0000 0.0000 -0.0166 0.2352 -0.0512 0.0000 0.0000 0.0000 0.0000 0.0571 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8390 -0.4844 91. (0.00004) RY ( 8)Cl 3 s( 33.90%)p 1.90( 64.32%)d 0.05( 1.78%) 92. (0.00003) RY ( 9)Cl 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 93. (0.00000) RY (10)Cl 3 s( 98.60%)p 0.01( 0.96%)d 0.00( 0.44%) 94. (0.00827) RY ( 1)Cl 4 s( 61.59%)p 0.57( 34.96%)d 0.06( 3.44%) 0.0000 0.0000 0.0116 0.7847 -0.0016 0.0000 0.0668 0.5875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1607 0.0928 95. (0.00109) RY ( 2)Cl 4 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 0.0000 -0.4443 0.0000 0.0000 0.0000 0.0000 96. (0.00109) RY ( 3)Cl 4 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 -0.4443 0.0000 0.0000 0.0000 97. (0.00025) RY ( 4)Cl 4 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.4442 0.0000 0.0000 0.0000 0.8957 0.0000 0.0000 0.0000 0.0000 98. (0.00025) RY ( 5)Cl 4 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.4442 0.0000 0.8957 0.0000 0.0000 0.0000 99. (0.00017) RY ( 6)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.8660 100. (0.00011) RY ( 7)Cl 4 s( 5.82%)p 0.06( 0.33%)d16.13( 93.85%) 0.0000 0.0000 -0.0166 0.2352 -0.0512 0.0000 -0.0571 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8390 -0.4844 101. (0.00004) RY ( 8)Cl 4 s( 33.90%)p 1.90( 64.32%)d 0.05( 1.78%) 102. (0.00003) RY ( 9)Cl 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 103. (0.00000) RY (10)Cl 4 s( 98.60%)p 0.01( 0.96%)d 0.00( 0.44%) 104. (0.00827) RY ( 1)Cl 5 s( 61.59%)p 0.57( 34.96%)d 0.06( 3.44%) 0.0000 0.0000 0.0116 0.7847 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0668 0.5875 0.0000 0.0000 0.0000 0.0000 -0.1856 105. (0.00109) RY ( 2)Cl 5 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4443 0.0000 0.0000 0.0000 106. (0.00109) RY ( 3)Cl 5 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4443 0.0000 0.0000 107. (0.00025) RY ( 4)Cl 5 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0164 0.4178 0.0000 0.0059 -0.1511 0.0000 0.0000 0.0000 0.0000 0.8424 -0.3046 0.0000 0.0000 108. (0.00025) RY ( 5)Cl 5 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0059 0.1511 0.0000 -0.0164 0.4178 0.0000 0.0000 0.0000 0.0000 0.3046 0.8424 0.0000 0.0000 109. (0.00017) RY ( 6)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 110. (0.00011) RY ( 7)Cl 5 s( 5.82%)p 0.06( 0.33%)d16.13( 93.85%) 0.0000 0.0000 -0.0166 0.2352 -0.0512 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0571 -0.0014 0.0000 0.0000 0.0000 0.0000 0.9688 111. (0.00004) RY ( 8)Cl 5 s( 33.90%)p 1.90( 64.32%)d 0.05( 1.78%) 112. (0.00003) RY ( 9)Cl 5 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 113. (0.00000) RY (10)Cl 5 s( 98.60%)p 0.01( 0.96%)d 0.00( 0.44%) 114. (0.00605) RY ( 1)Cl 6 s( 61.27%)p 0.57( 34.95%)d 0.06( 3.78%) 0.0000 0.0000 0.0021 0.7828 -0.0015 0.0000 -0.0243 -0.5907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1683 0.0972 115. (0.00109) RY ( 2)Cl 6 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 0.0000 0.4443 0.0000 0.0000 0.0000 0.0000 116. (0.00109) RY ( 3)Cl 6 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.4443 0.0000 0.0000 0.0000 117. (0.00025) RY ( 4)Cl 6 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 -0.4442 0.0000 0.0000 0.0000 0.8957 0.0000 0.0000 0.0000 0.0000 118. (0.00025) RY ( 5)Cl 6 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0175 -0.4442 0.0000 0.8957 0.0000 0.0000 0.0000 119. (0.00017) RY ( 6)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5000 0.8660 120. (0.00010) RY ( 7)Cl 6 s( 5.92%)p 0.06( 0.34%)d15.82( 93.74%) 0.0000 0.0000 -0.0168 0.2372 -0.0519 0.0000 0.0576 -0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8385 -0.4841 121. (0.00004) RY ( 8)Cl 6 s( 34.24%)p 1.87( 64.10%)d 0.05( 1.66%) 122. (0.00003) RY ( 9)Cl 6 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 123. (0.00000) RY (10)Cl 6 s( 98.60%)p 0.01( 0.96%)d 0.00( 0.44%) 124. (0.00827) RY ( 1)Cl 7 s( 61.59%)p 0.57( 34.96%)d 0.06( 3.44%) 0.0000 0.0000 0.0116 0.7847 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0668 0.5875 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1607 0.0928 125. (0.00109) RY ( 2)Cl 7 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4443 0.0000 0.0000 0.0000 0.0000 126. (0.00109) RY ( 3)Cl 7 s( 0.00%)p 1.00( 80.26%)d 0.25( 19.74%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 0.8959 0.0000 0.0000 -0.4443 0.0000 0.0000 127. (0.00025) RY ( 4)Cl 7 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.4442 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8957 0.0000 0.0000 0.0000 0.0000 128. (0.00025) RY ( 5)Cl 7 s( 0.00%)p 1.00( 19.76%)d 4.06( 80.24%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0175 0.4442 0.0000 0.0000 0.8957 0.0000 0.0000 129. (0.00017) RY ( 6)Cl 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5000 0.8660 130. (0.00011) RY ( 7)Cl 7 s( 5.82%)p 0.06( 0.33%)d16.13( 93.85%) 0.0000 0.0000 -0.0166 0.2352 -0.0512 0.0000 0.0000 0.0000 0.0000 -0.0571 -0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8390 -0.4844 131. (0.00004) RY ( 8)Cl 7 s( 33.90%)p 1.90( 64.32%)d 0.05( 1.78%) 132. (0.00003) RY ( 9)Cl 7 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 133. (0.00000) RY (10)Cl 7 s( 98.60%)p 0.01( 0.96%)d 0.00( 0.44%) NHO DIRECTIONALITY AND BOND BENDING (deviation from line of nuclear centers at the position of maximum hybrid amplitude) [Thresholds for printing: angular deviation > 1.0 degree] p- or d-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev =============================================================================== 37. LP ( 2)Cl 2 -- -- 92.3 0.0 -- -- -- -- 38. LP ( 3)Cl 2 -- -- 92.3 90.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 182.3 -- -- -- -- 41. LP ( 3)Cl 3 -- -- 2.3 270.0 -- -- -- -- 43. LP ( 2)Cl 4 -- -- 90.0 87.7 -- -- -- -- 44. LP ( 3)Cl 4 -- -- 177.7 0.0 -- -- -- -- 46. LP ( 2)Cl 5 -- -- 87.7 180.0 -- -- -- -- 47. LP ( 3)Cl 5 -- -- 87.7 90.0 -- -- -- -- 49. LP ( 2)Cl 6 -- -- 90.0 267.7 -- -- -- -- 50. LP ( 3)Cl 6 -- -- 177.7 180.0 -- -- -- -- 53. LP ( 2)Cl 7 -- -- 90.0 177.7 -- -- -- -- 54. LP ( 3)Cl 7 -- -- 177.7 90.0 -- -- -- -- 55. BD ( 1) S 1-Cl 2 0.0 0.0 4.1 0.0 4.1 -- -- -- 56. BD ( 1) S 1-Cl 3 90.0 90.0 90.0 85.9 4.1 -- -- -- 58. BD ( 1) S 1-Cl 5 180.0 0.0 175.9 0.0 4.1 -- -- -- 59. BD ( 1) S 1-Cl 7 90.0 270.0 90.0 274.1 4.1 -- -- -- 3-Center, 4-Electron A:-B-:C Hyperbonds (A-B :C <=> A: B-C) [threshold for detection: 33.3%] NBOs 3-center hybrids ------------- ---------------- Hyperbond A:-B-:C %A-B/%B-C occ BD(A-B) LP(C) h(A) h(B) h(C) ------------------- --------- ------ ------- ----- ---- ---- ---- 1. Cl 4:- S 1-:Cl 6 60.9/39.1 3.5182 57 51 59 60 51 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(NL)-E(L) F(L,NL) Donor (L) NBO Acceptor (NL) NBO kcal/mol a.u. a.u. =============================================================================== within unit 1 36. LP ( 1)Cl 2 63. BD*( 1) S 1-Cl 5 4.89 0.72 0.053 36. LP ( 1)Cl 2 66. RY ( 2) S 1 2.84 1.29 0.054 37. LP ( 2)Cl 2 62. BD*( 1) S 1-Cl 4 3.42 0.17 0.022 37. LP ( 2)Cl 2 68. RY ( 4) S 1 0.54 0.86 0.019 37. LP ( 2)Cl 2 69. RY ( 5) S 1 1.27 0.93 0.031 38. LP ( 3)Cl 2 61. BD*( 1) S 1-Cl 3 1.38 0.29 0.018 38. LP ( 3)Cl 2 64. BD*( 1) S 1-Cl 7 1.38 0.29 0.018 38. LP ( 3)Cl 2 67. RY ( 3) S 1 0.55 0.86 0.019 38. LP ( 3)Cl 2 70. RY ( 6) S 1 1.27 0.93 0.031 39. LP ( 1)Cl 3 64. BD*( 1) S 1-Cl 7 4.89 0.72 0.053 39. LP ( 1)Cl 3 67. RY ( 3) S 1 2.84 1.29 0.054 40. LP ( 2)Cl 3 62. BD*( 1) S 1-Cl 4 3.42 0.17 0.022 40. LP ( 2)Cl 3 68. RY ( 4) S 1 0.54 0.86 0.019 40. LP ( 2)Cl 3 71. RY ( 7) S 1 1.27 0.93 0.031 41. LP ( 3)Cl 3 60. BD*( 1) S 1-Cl 2 1.38 0.29 0.018 41. LP ( 3)Cl 3 63. BD*( 1) S 1-Cl 5 1.38 0.29 0.018 41. LP ( 3)Cl 3 66. RY ( 2) S 1 0.55 0.86 0.019 41. LP ( 3)Cl 3 70. RY ( 6) S 1 1.27 0.93 0.031 42. LP ( 1)Cl 4 68. RY ( 4) S 1 2.86 1.29 0.054 43. LP ( 2)Cl 4 61. BD*( 1) S 1-Cl 3 1.38 0.29 0.018 43. LP ( 2)Cl 4 64. BD*( 1) S 1-Cl 7 1.38 0.29 0.018 43. LP ( 2)Cl 4 67. RY ( 3) S 1 0.55 0.86 0.019 43. LP ( 2)Cl 4 71. RY ( 7) S 1 1.27 0.93 0.031 44. LP ( 3)Cl 4 60. BD*( 1) S 1-Cl 2 1.38 0.29 0.018 44. LP ( 3)Cl 4 63. BD*( 1) S 1-Cl 5 1.38 0.29 0.018 44. LP ( 3)Cl 4 66. RY ( 2) S 1 0.55 0.86 0.019 44. LP ( 3)Cl 4 69. RY ( 5) S 1 1.27 0.93 0.031 45. LP ( 1)Cl 5 60. BD*( 1) S 1-Cl 2 4.89 0.72 0.053 45. LP ( 1)Cl 5 66. RY ( 2) S 1 2.84 1.29 0.054 46. LP ( 2)Cl 5 62. BD*( 1) S 1-Cl 4 3.42 0.17 0.022 46. LP ( 2)Cl 5 68. RY ( 4) S 1 0.54 0.86 0.019 46. LP ( 2)Cl 5 69. RY ( 5) S 1 1.27 0.93 0.031 47. LP ( 3)Cl 5 61. BD*( 1) S 1-Cl 3 1.38 0.29 0.018 47. LP ( 3)Cl 5 64. BD*( 1) S 1-Cl 7 1.38 0.29 0.018 47. LP ( 3)Cl 5 67. RY ( 3) S 1 0.55 0.86 0.019 47. LP ( 3)Cl 5 70. RY ( 6) S 1 1.27 0.93 0.031 52. LP ( 1)Cl 7 61. BD*( 1) S 1-Cl 3 4.89 0.72 0.053 52. LP ( 1)Cl 7 67. RY ( 3) S 1 2.84 1.29 0.054 53. LP ( 2)Cl 7 62. BD*( 1) S 1-Cl 4 3.42 0.17 0.022 53. LP ( 2)Cl 7 68. RY ( 4) S 1 0.54 0.86 0.019 53. LP ( 2)Cl 7 71. RY ( 7) S 1 1.27 0.93 0.031 54. LP ( 3)Cl 7 60. BD*( 1) S 1-Cl 2 1.38 0.29 0.018 54. LP ( 3)Cl 7 63. BD*( 1) S 1-Cl 5 1.38 0.29 0.018 54. LP ( 3)Cl 7 66. RY ( 2) S 1 0.55 0.86 0.019 54. LP ( 3)Cl 7 70. RY ( 6) S 1 1.27 0.93 0.031 55. BD ( 1) S 1-Cl 2 60. BD*( 1) S 1-Cl 2 3.04 0.45 0.033 55. BD ( 1) S 1-Cl 2 61. BD*( 1) S 1-Cl 3 85.63 0.45 0.174 55. BD ( 1) S 1-Cl 2 62. BD*( 1) S 1-Cl 4 3.90 0.33 0.032 55. BD ( 1) S 1-Cl 2 63. BD*( 1) S 1-Cl 5 38.16 0.45 0.116 55. BD ( 1) S 1-Cl 2 64. BD*( 1) S 1-Cl 7 85.63 0.45 0.174 55. BD ( 1) S 1-Cl 2 74. RY ( 1)Cl 2 1.20 1.09 0.032 55. BD ( 1) S 1-Cl 2 80. RY ( 7)Cl 2 1.04 1.52 0.035 55. BD ( 1) S 1-Cl 2 84. RY ( 1)Cl 3 1.30 1.09 0.034 55. BD ( 1) S 1-Cl 2 90. RY ( 7)Cl 3 2.15 1.52 0.051 55. BD ( 1) S 1-Cl 2 104. RY ( 1)Cl 5 0.74 1.09 0.025 55. BD ( 1) S 1-Cl 2 110. RY ( 7)Cl 5 1.33 1.52 0.040 55. BD ( 1) S 1-Cl 2 124. RY ( 1)Cl 7 1.30 1.09 0.034 55. BD ( 1) S 1-Cl 2 130. RY ( 7)Cl 7 2.15 1.52 0.051 56. BD ( 1) S 1-Cl 3 60. BD*( 1) S 1-Cl 2 85.63 0.45 0.174 56. BD ( 1) S 1-Cl 3 61. BD*( 1) S 1-Cl 3 3.04 0.45 0.033 56. BD ( 1) S 1-Cl 3 62. BD*( 1) S 1-Cl 4 3.90 0.33 0.032 56. BD ( 1) S 1-Cl 3 63. BD*( 1) S 1-Cl 5 85.63 0.45 0.174 56. BD ( 1) S 1-Cl 3 64. BD*( 1) S 1-Cl 7 38.16 0.45 0.116 56. BD ( 1) S 1-Cl 3 74. RY ( 1)Cl 2 1.30 1.09 0.034 56. BD ( 1) S 1-Cl 3 80. RY ( 7)Cl 2 2.15 1.52 0.051 56. BD ( 1) S 1-Cl 3 84. RY ( 1)Cl 3 1.20 1.09 0.032 56. BD ( 1) S 1-Cl 3 90. RY ( 7)Cl 3 1.04 1.52 0.035 56. BD ( 1) S 1-Cl 3 104. RY ( 1)Cl 5 1.30 1.09 0.034 56. BD ( 1) S 1-Cl 3 110. RY ( 7)Cl 5 2.15 1.52 0.051 56. BD ( 1) S 1-Cl 3 124. RY ( 1)Cl 7 0.74 1.09 0.025 56. BD ( 1) S 1-Cl 3 130. RY ( 7)Cl 7 1.33 1.52 0.040 57. BD ( 1) S 1-Cl 4 60. BD*( 1) S 1-Cl 2 1.90 0.54 0.029 57. BD ( 1) S 1-Cl 4 61. BD*( 1) S 1-Cl 3 1.90 0.54 0.029 57. BD ( 1) S 1-Cl 4 62. BD*( 1) S 1-Cl 4 4.36 0.43 0.039 57. BD ( 1) S 1-Cl 4 63. BD*( 1) S 1-Cl 5 1.90 0.54 0.029 57. BD ( 1) S 1-Cl 4 64. BD*( 1) S 1-Cl 7 1.90 0.54 0.029 57. BD ( 1) S 1-Cl 4 65. RY ( 1) S 1 2.26 1.24 0.047 58. BD ( 1) S 1-Cl 5 60. BD*( 1) S 1-Cl 2 38.16 0.45 0.116 58. BD ( 1) S 1-Cl 5 61. BD*( 1) S 1-Cl 3 85.63 0.45 0.174 58. BD ( 1) S 1-Cl 5 62. BD*( 1) S 1-Cl 4 3.90 0.33 0.032 58. BD ( 1) S 1-Cl 5 63. BD*( 1) S 1-Cl 5 3.04 0.45 0.033 58. BD ( 1) S 1-Cl 5 64. BD*( 1) S 1-Cl 7 85.63 0.45 0.174 58. BD ( 1) S 1-Cl 5 74. RY ( 1)Cl 2 0.74 1.09 0.025 58. BD ( 1) S 1-Cl 5 80. RY ( 7)Cl 2 1.33 1.52 0.040 58. BD ( 1) S 1-Cl 5 84. RY ( 1)Cl 3 1.30 1.09 0.034 58. BD ( 1) S 1-Cl 5 90. RY ( 7)Cl 3 2.15 1.52 0.051 58. BD ( 1) S 1-Cl 5 104. RY ( 1)Cl 5 1.20 1.09 0.032 58. BD ( 1) S 1-Cl 5 110. RY ( 7)Cl 5 1.04 1.52 0.035 58. BD ( 1) S 1-Cl 5 124. RY ( 1)Cl 7 1.30 1.09 0.034 58. BD ( 1) S 1-Cl 5 130. RY ( 7)Cl 7 2.15 1.52 0.051 59. BD ( 1) S 1-Cl 7 60. BD*( 1) S 1-Cl 2 85.63 0.45 0.174 59. BD ( 1) S 1-Cl 7 61. BD*( 1) S 1-Cl 3 38.16 0.45 0.116 59. BD ( 1) S 1-Cl 7 62. BD*( 1) S 1-Cl 4 3.90 0.33 0.032 59. BD ( 1) S 1-Cl 7 63. BD*( 1) S 1-Cl 5 85.63 0.45 0.174 59. BD ( 1) S 1-Cl 7 64. BD*( 1) S 1-Cl 7 3.04 0.45 0.033 59. BD ( 1) S 1-Cl 7 74. RY ( 1)Cl 2 1.30 1.09 0.034 59. BD ( 1) S 1-Cl 7 80. RY ( 7)Cl 2 2.15 1.52 0.051 59. BD ( 1) S 1-Cl 7 84. RY ( 1)Cl 3 0.74 1.09 0.025 59. BD ( 1) S 1-Cl 7 90. RY ( 7)Cl 3 1.33 1.52 0.040 59. BD ( 1) S 1-Cl 7 104. RY ( 1)Cl 5 1.30 1.09 0.034 59. BD ( 1) S 1-Cl 7 110. RY ( 7)Cl 5 2.15 1.52 0.051 59. BD ( 1) S 1-Cl 7 124. RY ( 1)Cl 7 1.20 1.09 0.032 59. BD ( 1) S 1-Cl 7 130. RY ( 7)Cl 7 1.04 1.52 0.035 from unit 1 to unit 2 55. BD ( 1) S 1-Cl 2 114. RY ( 1)Cl 6 1.03 1.10 0.030 55. BD ( 1) S 1-Cl 2 116. RY ( 3)Cl 6 0.29 1.03 0.015 56. BD ( 1) S 1-Cl 3 114. RY ( 1)Cl 6 1.03 1.10 0.030 56. BD ( 1) S 1-Cl 3 115. RY ( 2)Cl 6 0.29 1.03 0.015 57. BD ( 1) S 1-Cl 4 114. RY ( 1)Cl 6 1.15 1.19 0.033 58. BD ( 1) S 1-Cl 5 114. RY ( 1)Cl 6 1.03 1.10 0.030 58. BD ( 1) S 1-Cl 5 116. RY ( 3)Cl 6 0.29 1.03 0.015 59. BD ( 1) S 1-Cl 7 114. RY ( 1)Cl 6 1.03 1.10 0.030 59. BD ( 1) S 1-Cl 7 115. RY ( 2)Cl 6 0.29 1.03 0.015 from unit 2 to unit 1 48. LP ( 1)Cl 6 60. BD*( 1) S 1-Cl 2 0.62 0.72 0.019 48. LP ( 1)Cl 6 61. BD*( 1) S 1-Cl 3 0.62 0.72 0.019 48. LP ( 1)Cl 6 62. BD*( 1) S 1-Cl 4 11.74 0.60 0.075 48. LP ( 1)Cl 6 63. BD*( 1) S 1-Cl 5 0.62 0.72 0.019 48. LP ( 1)Cl 6 64. BD*( 1) S 1-Cl 7 0.62 0.72 0.019 48. LP ( 1)Cl 6 65. RY ( 1) S 1 1.30 1.41 0.038 48. LP ( 1)Cl 6 68. RY ( 4) S 1 2.72 1.29 0.053 48. LP ( 1)Cl 6 72. RY ( 8) S 1 0.10 1.77 0.012 49. LP ( 2)Cl 6 61. BD*( 1) S 1-Cl 3 1.38 0.29 0.018 49. LP ( 2)Cl 6 64. BD*( 1) S 1-Cl 7 1.38 0.29 0.018 49. LP ( 2)Cl 6 67. RY ( 3) S 1 0.55 0.86 0.019 49. LP ( 2)Cl 6 71. RY ( 7) S 1 1.27 0.93 0.031 50. LP ( 3)Cl 6 60. BD*( 1) S 1-Cl 2 1.38 0.29 0.018 50. LP ( 3)Cl 6 63. BD*( 1) S 1-Cl 5 1.38 0.29 0.018 50. LP ( 3)Cl 6 66. RY ( 2) S 1 0.55 0.86 0.019 50. LP ( 3)Cl 6 69. RY ( 5) S 1 1.27 0.93 0.031 51. LP ( 4)Cl 6 60. BD*( 1) S 1-Cl 2 13.32 0.28 0.055 51. LP ( 4)Cl 6 61. BD*( 1) S 1-Cl 3 13.32 0.28 0.055 51. LP ( 4)Cl 6 62. BD*( 1) S 1-Cl 4 85.31 0.17 0.108 51. LP ( 4)Cl 6 63. BD*( 1) S 1-Cl 5 13.32 0.28 0.055 51. LP ( 4)Cl 6 64. BD*( 1) S 1-Cl 7 13.32 0.28 0.055 51. LP ( 4)Cl 6 65. RY ( 1) S 1 17.96 0.98 0.118 51. LP ( 4)Cl 6 68. RY ( 4) S 1 0.29 0.85 0.014 51. LP ( 4)Cl 6 74. RY ( 1)Cl 2 0.08 0.93 0.007 51. LP ( 4)Cl 6 84. RY ( 1)Cl 3 0.08 0.93 0.007 51. LP ( 4)Cl 6 87. RY ( 4)Cl 3 0.05 1.18 0.007 51. LP ( 4)Cl 6 104. RY ( 1)Cl 5 0.08 0.93 0.007 51. LP ( 4)Cl 6 124. RY ( 1)Cl 7 0.08 0.93 0.007 51. LP ( 4)Cl 6 127. RY ( 4)Cl 7 0.05 1.18 0.007 within unit 2 51. LP ( 4)Cl 6 114. RY ( 1)Cl 6 1.83 0.94 0.037 51. LP ( 4)Cl 6 120. RY ( 7)Cl 6 2.76 1.36 0.055 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (SCl5) ------ Lewis -------------------------------------- 1. CR ( 1) S 1 2.00000 -88.57687 2. CR ( 2) S 1 1.99998 -8.84948 3. CR ( 3) S 1 1.99998 -6.19204 4. CR ( 4) S 1 1.99998 -6.19204 5. CR ( 5) S 1 1.99998 -6.19204 6. CR ( 1)Cl 2 2.00000 -101.46924 7. CR ( 2)Cl 2 1.99999 -9.63046 8. CR ( 3)Cl 2 2.00000 -7.26140 9. CR ( 4)Cl 2 2.00000 -7.26140 10. CR ( 5)Cl 2 1.99999 -7.27454 11. CR ( 1)Cl 3 2.00000 -101.46924 12. CR ( 2)Cl 3 1.99999 -9.63046 13. CR ( 3)Cl 3 2.00000 -7.26140 14. CR ( 4)Cl 3 1.99999 -7.27454 15. CR ( 5)Cl 3 2.00000 -7.26140 16. CR ( 1)Cl 4 2.00000 -101.46924 17. CR ( 2)Cl 4 1.99999 -9.63046 18. CR ( 3)Cl 4 1.99999 -7.27454 19. CR ( 4)Cl 4 2.00000 -7.26140 20. CR ( 5)Cl 4 2.00000 -7.26140 21. CR ( 1)Cl 5 2.00000 -101.46924 22. CR ( 2)Cl 5 1.99999 -9.63046 23. CR ( 3)Cl 5 2.00000 -7.26140 24. CR ( 4)Cl 5 2.00000 -7.26140 25. CR ( 5)Cl 5 1.99999 -7.27454 31. CR ( 1)Cl 7 2.00000 -101.46924 32. CR ( 2)Cl 7 1.99999 -9.63046 33. CR ( 3)Cl 7 2.00000 -7.26140 34. CR ( 4)Cl 7 1.99999 -7.27454 35. CR ( 5)Cl 7 2.00000 -7.26140 36. LP ( 1)Cl 2 1.98544 -0.78879 63(v),66(v) 37. LP ( 2)Cl 2 1.98234 -0.35914 62(v),69(v),68(v) 38. LP ( 3)Cl 2 1.98234 -0.35914 61(v),64(v),70(v),67(v) 39. LP ( 1)Cl 3 1.98544 -0.78879 64(v),67(v) 40. LP ( 2)Cl 3 1.98234 -0.35914 62(v),71(v),68(v) 41. LP ( 3)Cl 3 1.98234 -0.35914 60(v),63(v),70(v),66(v) 42. LP ( 1)Cl 4 1.98544 -0.78879 68(v) 43. LP ( 2)Cl 4 1.98234 -0.35914 61(v),64(v),71(v),67(v) 44. LP ( 3)Cl 4 1.98234 -0.35914 60(v),63(v),69(v),66(v) 45. LP ( 1)Cl 5 1.98544 -0.78879 60(v),66(v) 46. LP ( 2)Cl 5 1.98234 -0.35914 62(v),69(v),68(v) 47. LP ( 3)Cl 5 1.98234 -0.35914 61(v),64(v),70(v),67(v) 52. LP ( 1)Cl 7 1.98544 -0.78879 61(v),67(v) 53. LP ( 2)Cl 7 1.98234 -0.35914 62(v),71(v),68(v) 54. LP ( 3)Cl 7 1.98234 -0.35914 60(v),63(v),70(v),66(v) 55. BD ( 1) S 1-Cl 2 1.77524 -0.51701 61(g),64(g),63(g),62(g) 60(g),90(v),130(v),110(v) 84(v),124(v),74(g),80(g) 114(r),104(v),116(r) 56. BD ( 1) S 1-Cl 3 1.77524 -0.51701 60(g),63(g),64(g),62(g) 61(g),80(v),110(v),130(v) 74(v),104(v),84(g),90(g) 114(r),124(v),115(r) 57. BD ( 1) S 1-Cl 4 1.93676 -0.61434 62(g),65(g),60(g),61(g) 63(g),64(g),114(r) 58. BD ( 1) S 1-Cl 5 1.77524 -0.51701 61(g),64(g),60(g),62(g) 63(g),90(v),130(v),80(v) 84(v),124(v),104(g),110(g) 114(r),74(v),116(r) 59. BD ( 1) S 1-Cl 7 1.77524 -0.51701 60(g),63(g),61(g),62(g) 64(g),80(v),110(v),90(v) 74(v),104(v),124(g),130(g) 114(r),84(v),115(r) ------ non-Lewis ---------------------------------- 60. BD*( 1) S 1-Cl 2 0.37241 -0.07155 61. BD*( 1) S 1-Cl 3 0.37241 -0.07155 62. BD*( 1) S 1-Cl 4 0.43106 -0.18436 63. BD*( 1) S 1-Cl 5 0.37241 -0.07155 64. BD*( 1) S 1-Cl 7 0.37241 -0.07155 65. RY ( 1) S 1 0.07033 0.62320 66. RY ( 2) S 1 0.00954 0.49799 67. RY ( 3) S 1 0.00954 0.49799 68. RY ( 4) S 1 0.00948 0.49805 69. RY ( 5) S 1 0.00861 0.56666 70. RY ( 6) S 1 0.00861 0.56666 71. RY ( 7) S 1 0.00861 0.56666 72. RY ( 8) S 1 0.00041 0.97815 73. RY ( 9) S 1 0.00000 3.26434 74. RY ( 1)Cl 2 0.00827 0.57697 75. RY ( 2)Cl 2 0.00109 0.51239 76. RY ( 3)Cl 2 0.00109 0.51239 77. RY ( 4)Cl 2 0.00025 0.82536 78. RY ( 5)Cl 2 0.00025 0.82536 79. RY ( 6)Cl 2 0.00017 0.84446 80. RY ( 7)Cl 2 0.00011 1.00100 81. RY ( 8)Cl 2 0.00004 0.45746 82. RY ( 9)Cl 2 0.00003 0.83126 83. RY (10)Cl 2 0.00000 4.15531 84. RY ( 1)Cl 3 0.00827 0.57697 85. RY ( 2)Cl 3 0.00109 0.51239 86. RY ( 3)Cl 3 0.00109 0.51239 87. RY ( 4)Cl 3 0.00025 0.82536 88. RY ( 5)Cl 3 0.00025 0.82536 89. RY ( 6)Cl 3 0.00017 0.84446 90. RY ( 7)Cl 3 0.00011 1.00100 91. RY ( 8)Cl 3 0.00004 0.45746 92. RY ( 9)Cl 3 0.00003 0.83126 93. RY (10)Cl 3 0.00000 4.15531 94. RY ( 1)Cl 4 0.00827 0.57697 95. RY ( 2)Cl 4 0.00109 0.51239 96. RY ( 3)Cl 4 0.00109 0.51239 97. RY ( 4)Cl 4 0.00025 0.82536 98. RY ( 5)Cl 4 0.00025 0.82536 99. RY ( 6)Cl 4 0.00017 0.84446 100. RY ( 7)Cl 4 0.00011 1.00100 101. RY ( 8)Cl 4 0.00004 0.45746 102. RY ( 9)Cl 4 0.00003 0.83126 103. RY (10)Cl 4 0.00000 4.15531 104. RY ( 1)Cl 5 0.00827 0.57697 105. RY ( 2)Cl 5 0.00109 0.51239 106. RY ( 3)Cl 5 0.00109 0.51239 107. RY ( 4)Cl 5 0.00025 0.82536 108. RY ( 5)Cl 5 0.00025 0.82536 109. RY ( 6)Cl 5 0.00017 0.84446 110. RY ( 7)Cl 5 0.00011 1.00100 111. RY ( 8)Cl 5 0.00004 0.45746 112. RY ( 9)Cl 5 0.00003 0.83126 113. RY (10)Cl 5 0.00000 4.15531 124. RY ( 1)Cl 7 0.00827 0.57697 125. RY ( 2)Cl 7 0.00109 0.51239 126. RY ( 3)Cl 7 0.00109 0.51239 127. RY ( 4)Cl 7 0.00025 0.82536 128. RY ( 5)Cl 7 0.00025 0.82536 129. RY ( 6)Cl 7 0.00017 0.84446 130. RY ( 7)Cl 7 0.00011 1.00100 131. RY ( 8)Cl 7 0.00004 0.45746 132. RY ( 9)Cl 7 0.00003 0.83126 133. RY (10)Cl 7 0.00000 4.15531 ------------------------------- Total Lewis 98.78814 ( 97.9163%) Valence non-Lewis 1.92072 ( 1.9038%) Rydberg non-Lewis 0.18158 ( 0.1800%) ------------------------------- Total unit 1 100.89044 (100.0000%) Charge unit 1 0.10956 Molecular unit 2 (Cl) ------ Lewis -------------------------------------- 26. CR ( 1)Cl 6 2.00000 -101.46924 27. CR ( 2)Cl 6 1.99999 -9.63046 28. CR ( 3)Cl 6 1.99999 -7.27454 29. CR ( 4)Cl 6 2.00000 -7.26140 30. CR ( 5)Cl 6 2.00000 -7.26140 48. LP ( 1)Cl 6 1.98544 -0.78879 62(r),68(r),65(r),60(r) 61(r),63(r),64(r),72(r) 49. LP ( 2)Cl 6 1.98234 -0.35914 61(r),64(r),71(r),67(r) 50. LP ( 3)Cl 6 1.98234 -0.35914 60(r),63(r),69(r),66(r) 51. LP ( 4)Cl 6 1.15039 -0.35552 62(r),65(r),60(r),61(r) 63(r),64(r),120(g),114(g) 68(r),74(r),84(r),104(r) 124(r),87(r),127(r) ------ non-Lewis ---------------------------------- 114. RY ( 1)Cl 6 0.00605 0.58041 115. RY ( 2)Cl 6 0.00109 0.51239 116. RY ( 3)Cl 6 0.00109 0.51239 117. RY ( 4)Cl 6 0.00025 0.82536 118. RY ( 5)Cl 6 0.00025 0.82536 119. RY ( 6)Cl 6 0.00017 0.84446 120. RY ( 7)Cl 6 0.00010 1.00419 121. RY ( 8)Cl 6 0.00004 0.45578 122. RY ( 9)Cl 6 0.00003 0.83126 123. RY (10)Cl 6 0.00000 4.15533 ------------------------------- Total Lewis 17.10049 ( 99.9470%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00908 ( 0.0530%) ------------------------------- Total unit 2 17.10956 (100.0000%) Charge unit 2 -0.10956 $CHOOSE LONE 2 3 3 3 4 3 5 3 6 4 7 3 END BOND S 1 2 S 1 3 S 1 4 S 1 5 S 1 7 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 1664690 words of 99934711 available 0 candidate reference structure(s) calculated by SR LEWIS Hypervalency detected at atom 1; restart with full density matrix 15 candidate reference structure(s) calculated by SR LEWIS Additional candidate reference structure taken from NBO search 1 candidate reference structure(s) added by SR HBRES Initial loops searched 17 bonding pattern(s); 15 were retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Delocalization list threshold set to 1.00 kcal/mol for reference 2 Delocalization list threshold set to 5.34 kcal/mol for reference 3 Delocalization list threshold set to 1.00 kcal/mol for reference 4 Delocalization list threshold set to 1.00 kcal/mol for reference 5 Delocalization list threshold set to 1.00 kcal/mol for reference 6 Delocalization list threshold set to 1.00 kcal/mol for reference 7 Delocalization list threshold set to 1.00 kcal/mol for reference 8 Delocalization list threshold set to 5.34 kcal/mol for reference 9 Delocalization list threshold set to 1.00 kcal/mol for reference 10 Delocalization list threshold set to 5.34 kcal/mol for reference 11 Delocalization list threshold set to 1.00 kcal/mol for reference 12 Delocalization list threshold set to 1.00 kcal/mol for reference 13 Delocalization list threshold set to 1.00 kcal/mol for reference 14 Delocalization list threshold set to 1.00 kcal/mol for reference 15 Reference 1: rho*=2.25157, f(w)=0.91384 converged after 502 iterations low weight, neglected in multi-reference treatment Reference 2: rho*=2.25157, f(w)=0.91353 converged after 126 iterations low weight, neglected in multi-reference treatment Reference 3: rho*=2.84894, f(w)=0.34646 converged after 5 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 4: rho*=2.25157, f(w)=0.91382 converged after 128 iterations low weight, neglected in multi-reference treatment Reference 5: rho*=2.25157, f(w)=0.91385 converged after 128 iterations low weight, neglected in multi-reference treatment Reference 6: rho*=2.25157, f(w)=0.91359 converged after 125 iterations low weight, neglected in multi-reference treatment Reference 7: rho*=2.25157, f(w)=0.91383 converged after 128 iterations low weight, neglected in multi-reference treatment Reference 8: rho*=2.25157, f(w)=0.91328 converged after 124 iterations low weight, neglected in multi-reference treatment Reference 9: rho*=2.84894, f(w)=0.34646 converged after 5 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 10: rho*=2.25157, f(w)=0.91381 converged after 126 iterations low weight, neglected in multi-reference treatment Reference 11: rho*=2.84894, f(w)=0.34646 converged after 5 iterations Warning: reference structure has lower weight than 8 of the secondaries Reference 12: rho*=2.25157, f(w)=0.91385 converged after 127 iterations low weight, neglected in multi-reference treatment Reference 13: rho*=2.25157, f(w)=0.91375 converged after 490 iterations low weight, neglected in multi-reference treatment Reference 14: rho*=2.25157, f(w)=0.91374 converged after 127 iterations low weight, neglected in multi-reference treatment Reference 15: rho*=2.25157, f(w)=0.91362 converged after 126 iterations low weight, neglected in multi-reference treatment Multi-ref( 3): D(W)=0.01905, F(W)=0.00000 did not converge after**** iterations 12 reference structures have low weight (<35.0% of 3.1%); discarded fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 3 0.33333 2.84894 0.16481 0.34646 0.76893 0.76893 9 0.33333 2.84894 0.16481 0.34646 0.76893 0.76893 11 0.33333 2.84894 0.16481 0.34646 0.76893 0.76893 TOPO matrix for the leading resonance structure: Atom 1 2 3 4 5 6 7 ---- --- --- --- --- --- --- --- 1. S 0 1 0 1 0 1 1 2. Cl 1 3 0 0 0 0 0 3. Cl 0 0 4 0 0 0 0 4. Cl 1 0 0 3 0 0 0 5. Cl 0 0 0 0 4 0 0 6. Cl 1 0 0 0 0 3 0 7. Cl 1 0 0 0 0 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1 6.25 2 6.25 S 1-Cl 3, ( S 1-Cl 4), (Cl 3), Cl 4 3 6.25 S 1-Cl 3, ( S 1-Cl 6), (Cl 3), Cl 6 4 6.25 S 1-Cl 3, ( S 1-Cl 7), (Cl 3), Cl 7 5 6.25 ( S 1-Cl 2), S 1-Cl 5, Cl 2, (Cl 5) 6 6.25 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1-Cl 5, Cl 2, (Cl 3), Cl 4, (Cl 5) 7 6.25 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 5, ( S 1-Cl 6), Cl 2, (Cl 3), (Cl 5), Cl 6 8 6.25 ( S 1-Cl 2), S 1-Cl 3, S 1-Cl 5, ( S 1-Cl 7), Cl 2, (Cl 3), (Cl 5), Cl 7 9 6.25 S 1-Cl 3, ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 7), (Cl 3), Cl 4, (Cl 5), Cl 7 10 6.25 S 1-Cl 3, S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), (Cl 3), (Cl 5), Cl 6, Cl 7 11 6.25 ( S 1-Cl 4), S 1-Cl 5, Cl 4, (Cl 5) 12 6.25 S 1-Cl 5, ( S 1-Cl 6), (Cl 5), Cl 6 13* 1.30 ( S 1-Cl 2), S 1-Cl 3, Cl 2, (Cl 3) 14* 1.30 S 1-Cl 5, ( S 1-Cl 7), (Cl 5), Cl 7 15* 1.30 S 1-Cl 3, ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), (Cl 3), Cl 4, (Cl 5), Cl 6 16 0.59 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 2, (Cl 3), Cl 4 17 0.59 ( S 1-Cl 2), ( S 1-Cl 6), S 1, Cl 2, (Cl 3), Cl 6 18 0.59 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 7 19 0.59 ( S 1-Cl 2), ( S 1-Cl 4), S 1, Cl 2 20 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 7 21 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 6), S 1, Cl 2, (Cl 3), Cl 6 22 0.59 ( S 1-Cl 2), ( S 1-Cl 6), S 1, Cl 2 23 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 7 24 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 6), S 1, Cl 2, (Cl 3), Cl 4 25 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 4 26 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 6 27 0.59 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 2 28 0.59 ( S 1-Cl 2), ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 7), S 1, Cl 4, (Cl 5), Cl 7 29 0.59 ( S 1-Cl 2), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, (Cl 5), Cl 6, Cl 7 30 0.59 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 7 31 0.59 ( S 1-Cl 2), ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 7), S 1, Cl 2, (Cl 5), Cl 7 32 0.59 ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 7 33 0.59 ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, (Cl 5), Cl 6, Cl 7 34 0.59 ( S 1-Cl 4), ( S 1-Cl 7), S 1, Cl 4, (Cl 5), Cl 7 35 0.59 ( S 1-Cl 6), ( S 1-Cl 7), S 1, (Cl 5), Cl 6, Cl 7 36 0.59 ( S 1-Cl 2), ( S 1-Cl 7), S 1, Cl 2, (Cl 5), Cl 7 37 0.59 ( S 1-Cl 2), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 5), Cl 7 38 0.59 ( S 1-Cl 6), ( S 1-Cl 7), S 1, Cl 7 39 0.59 ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, Cl 4, (Cl 5), Cl 7 40 0.59 ( S 1-Cl 2), ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), S 1, Cl 4, (Cl 5), Cl 6 41 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, (Cl 3), Cl 4, (Cl 5), Cl 6, Cl 7 42 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 6), S 1, (Cl 3), Cl 4, Cl 6 43 0.59 ( S 1-Cl 2), ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), S 1, Cl 2, (Cl 3), Cl 4, (Cl 5), Cl 6 44 0.59 ( S 1-Cl 4), ( S 1-Cl 6), S 1, (Cl 3), Cl 4, Cl 6 45 0.59 ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, (Cl 3), Cl 4, (Cl 5), Cl 6, Cl 7 46 0.59 ( S 1-Cl 4), ( S 1-Cl 6), S 1, Cl 4, (Cl 5), Cl 6 47 0.59 S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 6), ( S 1-Cl 7), S 1, (Cl 3), Cl 4, (Cl 5), Cl 6, Cl 7 48 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 6), S 1, Cl 2, (Cl 3), Cl 4, (Cl 5), Cl 6 49 0.59 ( S 1-Cl 2), S 1-Cl 3, ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, Cl 2, (Cl 3), Cl 4, (Cl 5), Cl 6 50 0.59 S 1-Cl 3, ( S 1-Cl 4), ( S 1-Cl 6), ( S 1-Cl 7), S 1, (Cl 3), Cl 4, Cl 6 51 0.59 ( S 1-Cl 4), S 1-Cl 5, ( S 1-Cl 6), ( S 1-Cl 7), S 1, Cl 4, (Cl 5), Cl 6 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 4 5 6 7 ---- ------ ------ ------ ------ ------ ------ ------ 1. S t 0.2110 0.5963 0.5963 0.5963 0.5963 0.5963 0.5963 c --- 0.4281 0.4281 0.4281 0.4281 0.4281 0.4281 i --- 0.1682 0.1682 0.1682 0.1682 0.1682 0.1682 2. Cl t 0.5963 3.3685 0.0000 0.0000 0.0000 0.0000 0.0000 c 0.4281 --- 0.0000 0.0000 0.0000 0.0000 0.0000 i 0.1682 --- 0.0000 0.0000 0.0000 0.0000 0.0000 3. Cl t 0.5963 0.0000 3.3685 0.0000 0.0000 0.0000 0.0000 c 0.4281 0.0000 --- 0.0000 0.0000 0.0000 0.0000 i 0.1682 0.0000 --- 0.0000 0.0000 0.0000 0.0000 4. Cl t 0.5963 0.0000 0.0000 3.3685 0.0000 0.0000 0.0000 c 0.4281 0.0000 0.0000 --- 0.0000 0.0000 0.0000 i 0.1682 0.0000 0.0000 --- 0.0000 0.0000 0.0000 5. Cl t 0.5963 0.0000 0.0000 0.0000 3.3685 0.0000 0.0000 c 0.4281 0.0000 0.0000 0.0000 --- 0.0000 0.0000 i 0.1682 0.0000 0.0000 0.0000 --- 0.0000 0.0000 6. Cl t 0.5963 0.0000 0.0000 0.0000 0.0000 3.3685 0.0000 c 0.4281 0.0000 0.0000 0.0000 0.0000 --- 0.0000 i 0.1682 0.0000 0.0000 0.0000 0.0000 --- 0.0000 7. Cl t 0.5963 0.0000 0.0000 0.0000 0.0000 0.0000 3.3685 c 0.4281 0.0000 0.0000 0.0000 0.0000 0.0000 --- i 0.1682 0.0000 0.0000 0.0000 0.0000 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. S 3.5781 2.5688 1.0093 2. Cl 0.5963 0.4281 0.1682 3. Cl 0.5963 0.4281 0.1682 4. Cl 0.5963 0.4281 0.1682 5. Cl 0.5963 0.4281 0.1682 6. Cl 0.5963 0.4281 0.1682 7. Cl 0.5963 0.4281 0.1682 $NRTSTR STR ! Wgt = 1.30% LONE 2 4 3 3 4 3 5 4 6 3 7 3 END BOND S 1 3 S 1 4 S 1 6 S 1 7 END END STR ! Wgt = 1.30% LONE 2 3 3 4 4 3 5 3 6 3 7 4 END BOND S 1 2 S 1 4 S 1 5 S 1 6 END END STR ! Wgt = 1.30% LONE 2 3 3 3 4 4 5 3 6 4 7 3 END BOND S 1 2 S 1 3 S 1 5 S 1 7 END END $END Maximum scratch memory used by NBO was 2178460 words (16.62 MB) Maximum scratch memory used by G09NBO was 99358 words (0.76 MB) Read Unf file /scratch/webmo-13362/402322/Gau-29682.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title SCl6 (oct) NAtoms= 7 NBasis= 133 NBsUse= 133 ICharg= 0 Multip= 1 NE= 118 Len12L=8 Len4L=8 Label GAUSSIAN SCALARS NI= 1 NR= 1 NTot= 1 LenBuf= 2000 N= 1000 1 1 1 1 Label NPA CHARGES NI= 0 NR= 1 NTot= 7 LenBuf= 4000 N= 7 0 0 0 0 Recovered energy= -3159.16980129 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl6S1\ZDANOVSKAIA\29-Aug-2019\ 0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectivity\ \SCl6 (oct)\\0,1\S\Cl,1,2.210673\Cl,1,2.210673,2,90.\Cl,1,2.210673,2,9 0.,3,-90.,0\Cl,1,2.210673,3,90.,2,180.,0\Cl,1,2.210673,2,90.,3,90.,0\C l,1,2.210673,2,90.,3,180.,0\\Version=EM64L-G09RevD.01\State=1-A1G\HF=- 3159.1698013\RMSD=2.599e-09\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0., 0.\PG=OH [O(S1),3C4(Cl1.Cl1)]\\@ READER, WHETHER YOU BE DILETTANTE OR PROFESSOR ... SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 0 hours 2 minutes 21.1 seconds. File lengths (MBytes): RWF= 12 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Aug 29 09:03:32 2019.