Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/324203/Gau-13344.inp" -scrdir="/scratch/webmo-13362/324203/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 13345. 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 23-Jan-2019 ****************************************** ------------------------------------------------------------------ #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; ------------- ClF2+ Singlet ------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 Cl F 1 B1 F 1 B2 2 A1 Variables: B1 1.58819 B2 1.58819 A1 103.11209 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.588186 3 9 0 1.546779 0.000000 -0.360291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Cl 0.000000 2 F 1.588186 0.000000 3 F 1.588186 2.487788 0.000000 Stoichiometry ClF2(1+) Framework group C2V[C2(Cl),SGV(F2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.507833 2 9 0 0.000000 1.243894 -0.479620 3 9 0 0.000000 -1.243894 -0.479620 --------------------------------------------------------------------- Rotational constants (GHZ): 28.4625861 8.5961375 6.6021784 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 0.2518010000D+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 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** There are 21 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 15 symmetry adapted cartesian basis functions of B2 symmetry. There are 21 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 15 symmetry adapted basis functions of B2 symmetry. 49 basis functions, 108 primitive gaussians, 49 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 119.1874585657 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 49 RedAO= T EigKep= 7.82D-03 NBF= 21 5 8 15 NBsUse= 49 1.00D-06 EigRej= -1.00D+00 NBFU= 21 5 8 15 ExpMin= 1.43D-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 (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1649947. 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) = -659.286919783 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0043 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (B1) (A1) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -102.11030 -25.10201 -25.10200 -10.00505 -7.77271 Alpha occ. eigenvalues -- -7.76758 -7.75087 -1.62348 -1.56360 -1.20014 Alpha occ. eigenvalues -- -0.92728 -0.88849 -0.85473 -0.77594 -0.77359 Alpha occ. eigenvalues -- -0.76563 -0.65631 Alpha virt. eigenvalues -- -0.44041 -0.43119 0.01208 0.07925 0.09102 Alpha virt. eigenvalues -- 0.11352 0.31072 0.33937 0.36569 0.49028 Alpha virt. eigenvalues -- 0.55816 0.83377 0.84515 0.92074 0.93321 Alpha virt. eigenvalues -- 0.96941 0.99039 1.23386 1.37569 1.49183 Alpha virt. eigenvalues -- 1.49328 1.49912 1.51279 1.52629 1.60353 Alpha virt. eigenvalues -- 1.62965 1.71939 2.16458 2.35355 3.47726 Alpha virt. eigenvalues -- 3.58381 3.94883 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (B2)--O (A1)--O (A1)--O (B2)--O Eigenvalues -- -102.11030 -25.10201 -25.10200 -10.00505 -7.77271 1 1 Cl 1S 0.99601 0.00000 0.00000 -0.28478 0.00000 2 2S 0.01515 0.00000 0.00002 1.02271 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.00015 0.00000 0.00000 0.99051 5 2PZ -0.00008 0.00000 0.00012 -0.01207 0.00000 6 3S -0.02105 0.00000 -0.00063 0.06983 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00050 0.00000 0.00000 0.03103 9 3PZ -0.00003 0.00000 -0.00041 -0.00214 0.00000 10 4S 0.00154 0.00000 -0.00102 -0.01040 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00055 0.00000 0.00000 -0.00636 13 4PZ 0.00000 0.00000 0.00055 0.00023 0.00000 14 5XX 0.00758 0.00000 0.00025 -0.01628 0.00000 15 5YY 0.00764 0.00000 0.00074 -0.01401 0.00000 16 5ZZ 0.00762 0.00000 0.00057 -0.01469 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00050 0.00000 0.00000 -0.00323 20 2 F 1S 0.00001 0.70219 0.70219 -0.00006 0.00001 21 2S 0.00012 0.01386 0.01390 0.00000 0.00079 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00002 -0.00044 -0.00047 -0.00007 -0.00020 24 2PZ 0.00002 0.00035 0.00036 0.00007 0.00014 25 3S -0.00015 0.01052 0.01052 0.00031 -0.00170 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY -0.00001 0.00016 0.00014 0.00133 0.00275 28 3PZ 0.00000 -0.00014 -0.00012 -0.00107 -0.00219 29 4XX 0.00009 -0.00563 -0.00553 0.00011 0.00075 30 4YY -0.00002 -0.00571 -0.00572 -0.00068 -0.00047 31 4ZZ 0.00001 -0.00570 -0.00563 -0.00035 -0.00059 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00010 0.00014 0.00010 0.00068 0.00154 35 3 F 1S 0.00001 -0.70219 0.70219 -0.00006 -0.00001 36 2S 0.00012 -0.01386 0.01390 0.00000 -0.00079 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00002 -0.00044 0.00047 0.00007 -0.00020 39 2PZ 0.00002 -0.00035 0.00036 0.00007 -0.00014 40 3S -0.00015 -0.01052 0.01052 0.00031 0.00170 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00001 0.00016 -0.00014 -0.00133 0.00275 43 3PZ 0.00000 0.00014 -0.00012 -0.00107 0.00219 44 4XX 0.00009 0.00563 -0.00553 0.00011 -0.00075 45 4YY -0.00002 0.00571 -0.00572 -0.00068 0.00047 46 4ZZ 0.00001 0.00570 -0.00563 -0.00035 0.00059 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.00010 0.00014 -0.00010 -0.00068 0.00154 6 7 8 9 10 (A1)--O (B1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -7.76758 -7.75087 -1.62348 -1.56360 -1.20014 1 1 Cl 1S -0.00360 0.00000 0.03649 0.00000 0.07745 2 2S 0.01330 0.00000 -0.15993 0.00000 -0.33748 3 2PX 0.00000 0.99172 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.06963 0.00000 5 2PZ 0.99084 0.00000 0.05069 0.00000 -0.00829 6 3S 0.00072 0.00000 0.32380 0.00000 0.76774 7 3PX 0.00000 0.02623 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.14866 0.00000 9 3PZ 0.02933 0.00000 -0.10769 0.00000 0.01392 10 4S -0.00290 0.00000 0.02393 0.00000 0.18848 11 4PX 0.00000 -0.00669 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00656 0.00000 13 4PZ -0.00589 0.00000 0.01438 0.00000 0.01775 14 5XX 0.00082 0.00000 -0.02703 0.00000 -0.01529 15 5YY -0.00112 0.00000 0.01782 0.00000 -0.00468 16 5ZZ -0.00204 0.00000 0.00549 0.00000 -0.00644 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00087 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.04496 0.00000 20 2 F 1S -0.00011 0.00000 -0.14189 -0.16038 0.09050 21 2S -0.00111 0.00000 0.32019 0.36971 -0.20847 22 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 23 2PY 0.00020 0.00000 -0.06519 -0.05125 -0.09452 24 2PZ -0.00012 0.00000 0.04748 0.04505 0.07892 25 3S 0.00318 0.00000 0.29238 0.32950 -0.24351 26 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 27 3PY -0.00236 0.00000 -0.04573 -0.03426 -0.04359 28 3PZ 0.00164 0.00000 0.03114 0.03073 0.03633 29 4XX -0.00092 0.00000 0.00149 0.00542 -0.00362 30 4YY 0.00068 0.00000 0.01966 0.01894 0.00225 31 4ZZ -0.00082 0.00000 0.01219 0.01502 0.00034 32 4XY 0.00000 0.00049 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00037 0.00000 0.00000 0.00000 34 4YZ -0.00082 0.00000 -0.01363 -0.01173 -0.00671 35 3 F 1S -0.00011 0.00000 -0.14189 0.16038 0.09050 36 2S -0.00111 0.00000 0.32019 -0.36971 -0.20847 37 2PX 0.00000 -0.00002 0.00000 0.00000 0.00000 38 2PY -0.00020 0.00000 0.06519 -0.05125 0.09452 39 2PZ -0.00012 0.00000 0.04748 -0.04505 0.07892 40 3S 0.00318 0.00000 0.29238 -0.32950 -0.24351 41 3PX 0.00000 0.00008 0.00000 0.00000 0.00000 42 3PY 0.00236 0.00000 0.04573 -0.03426 0.04359 43 3PZ 0.00164 0.00000 0.03114 -0.03073 0.03633 44 4XX -0.00092 0.00000 0.00149 -0.00542 -0.00362 45 4YY 0.00068 0.00000 0.01966 -0.01894 0.00225 46 4ZZ -0.00082 0.00000 0.01219 -0.01502 0.00034 47 4XY 0.00000 -0.00049 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00037 0.00000 0.00000 0.00000 49 4YZ 0.00082 0.00000 0.01363 -0.01173 0.00671 11 12 13 14 15 (B2)--O (A1)--O (B1)--O (A2)--O (A1)--O Eigenvalues -- -0.92728 -0.88849 -0.85473 -0.77594 -0.77359 1 1 Cl 1S 0.00000 0.01911 0.00000 0.00000 -0.01816 2 2S 0.00000 -0.08683 0.00000 0.00000 0.08391 3 2PX 0.00000 0.00000 -0.19621 0.00000 0.00000 4 2PY -0.18869 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.20683 0.00000 0.00000 0.08289 6 3S 0.00000 0.19601 0.00000 0.00000 -0.18698 7 3PX 0.00000 0.00000 0.51386 0.00000 0.00000 8 3PY 0.48564 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.53588 0.00000 0.00000 -0.21932 10 4S 0.00000 0.13957 0.00000 0.00000 -0.17268 11 4PX 0.00000 0.00000 0.16209 0.00000 0.00000 12 4PY 0.06462 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.11646 0.00000 0.00000 -0.00041 14 5XX 0.00000 0.01593 0.00000 0.00000 -0.02026 15 5YY 0.00000 0.01169 0.00000 0.00000 0.08679 16 5ZZ 0.00000 -0.05233 0.00000 0.00000 -0.04280 17 5XY 0.00000 0.00000 0.00000 0.06221 0.00000 18 5XZ 0.00000 0.00000 -0.04288 0.00000 0.00000 19 5YZ -0.05751 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.05413 -0.02778 0.00000 0.00000 0.00503 21 2S -0.11956 0.06258 0.00000 0.00000 -0.01749 22 2PX 0.00000 0.00000 0.34356 0.48362 0.00000 23 2PY -0.22270 0.32115 0.00000 0.00000 0.07054 24 2PZ 0.28249 0.02918 0.00000 0.00000 0.45277 25 3S -0.17886 0.09066 0.00000 0.00000 0.01509 26 3PX 0.00000 0.00000 0.21771 0.32178 0.00000 27 3PY -0.12461 0.20196 0.00000 0.00000 0.04718 28 3PZ 0.16458 0.02850 0.00000 0.00000 0.31058 29 4XX -0.00345 0.00368 0.00000 0.00000 -0.00570 30 4YY 0.00743 -0.02572 0.00000 0.00000 -0.01288 31 4ZZ 0.01356 0.01113 0.00000 0.00000 0.01842 32 4XY 0.00000 0.00000 -0.02004 -0.01887 0.00000 33 4XZ 0.00000 0.00000 0.01446 0.01647 0.00000 34 4YZ -0.01722 0.00583 0.00000 0.00000 -0.01605 35 3 F 1S -0.05413 -0.02778 0.00000 0.00000 0.00503 36 2S 0.11956 0.06258 0.00000 0.00000 -0.01749 37 2PX 0.00000 0.00000 0.34356 -0.48362 0.00000 38 2PY -0.22270 -0.32115 0.00000 0.00000 -0.07054 39 2PZ -0.28249 0.02918 0.00000 0.00000 0.45277 40 3S 0.17886 0.09066 0.00000 0.00000 0.01509 41 3PX 0.00000 0.00000 0.21771 -0.32178 0.00000 42 3PY -0.12461 -0.20196 0.00000 0.00000 -0.04718 43 3PZ -0.16458 0.02850 0.00000 0.00000 0.31058 44 4XX 0.00345 0.00368 0.00000 0.00000 -0.00570 45 4YY -0.00743 -0.02572 0.00000 0.00000 -0.01288 46 4ZZ -0.01356 0.01113 0.00000 0.00000 0.01842 47 4XY 0.00000 0.00000 0.02004 -0.01887 0.00000 48 4XZ 0.00000 0.00000 0.01446 -0.01647 0.00000 49 4YZ -0.01722 -0.00583 0.00000 0.00000 0.01605 16 17 18 19 20 (B2)--O (B1)--O (B2)--V (A1)--V (A1)--V Eigenvalues -- -0.76563 -0.65631 -0.44041 -0.43119 0.01208 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.03079 -0.06299 2 2S 0.00000 0.00000 0.00000 0.13014 0.04384 3 2PX 0.00000 -0.25024 0.00000 0.00000 0.00000 4 2PY -0.00784 0.00000 -0.25504 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.23254 0.01558 6 3S 0.00000 0.00000 0.00000 -0.37132 -1.42004 7 3PX 0.00000 0.69147 0.00000 0.00000 0.00000 8 3PY 0.01849 0.00000 0.72937 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.67349 -0.03542 10 4S 0.00000 0.00000 0.00000 -0.24114 2.13627 11 4PX 0.00000 0.22622 0.00000 0.00000 0.00000 12 4PY 0.08608 0.00000 0.48878 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.40440 -0.39554 14 5XX 0.00000 0.00000 0.00000 -0.08062 0.07831 15 5YY 0.00000 0.00000 0.00000 0.07637 -0.17831 16 5ZZ 0.00000 0.00000 0.00000 0.03035 -0.10855 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.02527 0.00000 0.00000 0.00000 19 5YZ 0.04996 0.00000 0.13284 0.00000 0.00000 20 2 F 1S -0.00121 0.00000 0.03581 -0.03879 0.02992 21 2S 0.00964 0.00000 -0.04974 0.06282 -0.03298 22 2PX 0.00000 -0.35235 0.00000 0.00000 0.00000 23 2PY 0.39782 0.00000 0.14485 -0.36295 -0.03056 24 2PZ 0.28578 0.00000 -0.29780 0.11586 0.07373 25 3S -0.02973 0.00000 -0.30002 0.28812 -0.46398 26 3PX 0.00000 -0.24219 0.00000 0.00000 0.00000 27 3PY 0.26163 0.00000 0.13812 -0.30595 0.16386 28 3PZ 0.17730 0.00000 -0.24643 0.10423 -0.08539 29 4XX 0.00384 0.00000 0.01736 -0.01986 0.04351 30 4YY -0.01914 0.00000 0.00954 -0.01415 -0.01461 31 4ZZ 0.02070 0.00000 0.02256 -0.00576 -0.00380 32 4XY 0.00000 0.00367 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00147 0.00000 0.00000 0.00000 34 4YZ 0.00240 0.00000 0.00436 -0.00450 0.04629 35 3 F 1S 0.00121 0.00000 -0.03581 -0.03879 0.02992 36 2S -0.00964 0.00000 0.04974 0.06282 -0.03298 37 2PX 0.00000 -0.35235 0.00000 0.00000 0.00000 38 2PY 0.39782 0.00000 0.14485 0.36295 0.03056 39 2PZ -0.28578 0.00000 0.29780 0.11586 0.07373 40 3S 0.02973 0.00000 0.30002 0.28812 -0.46398 41 3PX 0.00000 -0.24219 0.00000 0.00000 0.00000 42 3PY 0.26163 0.00000 0.13812 0.30595 -0.16386 43 3PZ -0.17730 0.00000 0.24643 0.10423 -0.08539 44 4XX -0.00384 0.00000 -0.01736 -0.01986 0.04351 45 4YY 0.01914 0.00000 -0.00954 -0.01415 -0.01461 46 4ZZ -0.02070 0.00000 -0.02256 -0.00576 -0.00380 47 4XY 0.00000 -0.00367 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00147 0.00000 0.00000 0.00000 49 4YZ 0.00240 0.00000 0.00436 0.00450 -0.04629 21 22 23 24 25 (B2)--V (A1)--V (B1)--V (A1)--V (A2)--V Eigenvalues -- 0.07925 0.09102 0.11352 0.31072 0.33937 1 1 Cl 1S 0.00000 -0.00951 0.00000 0.00286 0.00000 2 2S 0.00000 0.04041 0.00000 0.00241 0.00000 3 2PX 0.00000 0.00000 0.25951 0.00000 0.00000 4 2PY 0.25268 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.24516 0.00000 -0.05988 0.00000 6 3S 0.00000 -0.11040 0.00000 0.07561 0.00000 7 3PX 0.00000 0.00000 -1.05146 0.00000 0.00000 8 3PY -1.00796 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.99097 0.00000 0.22257 0.00000 10 4S 0.00000 -0.14189 0.00000 -0.15527 0.00000 11 4PX 0.00000 0.00000 1.32217 0.00000 0.00000 12 4PY 1.50563 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 1.48855 0.00000 -0.11061 0.00000 14 5XX 0.00000 -0.11681 0.00000 -0.14877 0.00000 15 5YY 0.00000 -0.07876 0.00000 -0.62267 0.00000 16 5ZZ 0.00000 0.16366 0.00000 0.79173 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.88886 18 5XZ 0.00000 0.00000 0.13849 0.00000 0.00000 19 5YZ 0.11212 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.01544 -0.02079 0.00000 -0.00775 0.00000 21 2S 0.07291 -0.06227 0.00000 0.01329 0.00000 22 2PX 0.00000 0.00000 -0.06151 0.00000 -0.23511 23 2PY -0.17560 0.06533 0.00000 0.15052 0.00000 24 2PZ 0.05189 -0.08614 0.00000 0.24614 0.00000 25 3S -0.52269 0.49744 0.00000 0.03835 0.00000 26 3PX 0.00000 0.00000 -0.10829 0.00000 0.12586 27 3PY 0.00277 -0.14642 0.00000 -0.12070 0.00000 28 3PZ -0.10243 -0.02758 0.00000 -0.08844 0.00000 29 4XX 0.05822 -0.06718 0.00000 -0.01328 0.00000 30 4YY 0.02373 0.00914 0.00000 0.10500 0.00000 31 4ZZ 0.02335 -0.06470 0.00000 -0.10925 0.00000 32 4XY 0.00000 0.00000 0.02913 0.00000 -0.07683 33 4XZ 0.00000 0.00000 -0.01743 0.00000 0.09378 34 4YZ 0.05070 -0.01923 0.00000 0.04572 0.00000 35 3 F 1S -0.01544 -0.02079 0.00000 -0.00775 0.00000 36 2S -0.07291 -0.06227 0.00000 0.01329 0.00000 37 2PX 0.00000 0.00000 -0.06151 0.00000 0.23511 38 2PY -0.17560 -0.06533 0.00000 -0.15052 0.00000 39 2PZ -0.05189 -0.08614 0.00000 0.24614 0.00000 40 3S 0.52269 0.49744 0.00000 0.03835 0.00000 41 3PX 0.00000 0.00000 -0.10829 0.00000 -0.12586 42 3PY 0.00277 0.14642 0.00000 0.12070 0.00000 43 3PZ 0.10243 -0.02758 0.00000 -0.08844 0.00000 44 4XX -0.05822 -0.06718 0.00000 -0.01328 0.00000 45 4YY -0.02373 0.00914 0.00000 0.10500 0.00000 46 4ZZ -0.02335 -0.06470 0.00000 -0.10925 0.00000 47 4XY 0.00000 0.00000 -0.02913 0.00000 -0.07683 48 4XZ 0.00000 0.00000 -0.01743 0.00000 -0.09378 49 4YZ 0.05070 0.01923 0.00000 -0.04572 0.00000 26 27 28 29 30 (B1)--V (A1)--V (B2)--V (B2)--V (A1)--V Eigenvalues -- 0.36569 0.49028 0.55816 0.83377 0.84515 1 1 Cl 1S 0.00000 0.00738 0.00000 0.00000 0.01313 2 2S 0.00000 0.00566 0.00000 0.00000 0.00680 3 2PX -0.04882 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.01429 -0.05349 0.00000 5 2PZ 0.00000 0.00956 0.00000 0.00000 0.03145 6 3S 0.00000 0.20162 0.00000 0.00000 0.33071 7 3PX 0.18538 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.11441 0.27739 0.00000 9 3PZ 0.00000 -0.08200 0.00000 0.00000 -0.17516 10 4S 0.00000 -0.28619 0.00000 0.00000 -0.46609 11 4PX -0.12894 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.33272 -0.50712 0.00000 13 4PZ 0.00000 0.19906 0.00000 0.00000 0.17898 14 5XX 0.00000 0.90004 0.00000 0.00000 0.17707 15 5YY 0.00000 -0.56465 0.00000 0.00000 -0.22069 16 5ZZ 0.00000 -0.28311 0.00000 0.00000 0.17536 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.90863 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.87765 0.31391 0.00000 20 2 F 1S 0.00000 -0.00178 -0.01254 -0.05869 -0.03981 21 2S 0.00000 0.52756 0.59300 -0.84404 -0.65751 22 2PX 0.21056 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.06608 -0.06350 -0.27386 -0.54510 24 2PZ 0.00000 0.04018 0.05396 0.42281 0.06723 25 3S 0.00000 -0.75342 -0.77248 1.84150 1.39038 26 3PX -0.11378 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.08063 -0.14446 0.24324 0.59361 28 3PZ 0.00000 0.06784 0.12230 -0.39292 -0.04395 29 4XX 0.00000 0.24793 0.21027 -0.38661 -0.30050 30 4YY 0.00000 0.20542 0.17558 -0.42327 -0.25235 31 4ZZ 0.00000 0.16726 0.24826 -0.37980 -0.34695 32 4XY 0.09473 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.03118 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.01257 0.04448 0.00882 -0.02764 35 3 F 1S 0.00000 -0.00178 0.01254 0.05869 -0.03981 36 2S 0.00000 0.52756 -0.59300 0.84404 -0.65751 37 2PX 0.21056 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.06608 -0.06350 -0.27386 0.54510 39 2PZ 0.00000 0.04018 -0.05396 -0.42281 0.06723 40 3S 0.00000 -0.75342 0.77248 -1.84150 1.39038 41 3PX -0.11378 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.08063 -0.14446 0.24324 -0.59361 43 3PZ 0.00000 0.06784 -0.12230 0.39292 -0.04395 44 4XX 0.00000 0.24793 -0.21027 0.38661 -0.30050 45 4YY 0.00000 0.20542 -0.17558 0.42327 -0.25235 46 4ZZ 0.00000 0.16726 -0.24826 0.37980 -0.34695 47 4XY -0.09473 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.03118 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.01257 0.04448 0.00882 0.02764 31 32 33 34 35 (A2)--V (A1)--V (B1)--V (B2)--V (B2)--V Eigenvalues -- 0.92074 0.93321 0.96941 0.99039 1.23386 1 1 Cl 1S 0.00000 -0.00705 0.00000 0.00000 0.00000 2 2S 0.00000 -0.01089 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.01840 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.02118 0.01145 5 2PZ 0.00000 -0.03331 0.00000 0.00000 0.00000 6 3S 0.00000 -0.19996 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10243 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.13529 -0.12589 9 3PZ 0.00000 0.19493 0.00000 0.00000 0.00000 10 4S 0.00000 0.28379 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.44240 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.50641 -0.82633 13 4PZ 0.00000 -0.49580 0.00000 0.00000 0.00000 14 5XX 0.00000 -0.15777 0.00000 0.00000 0.00000 15 5YY 0.00000 -0.23253 0.00000 0.00000 0.00000 16 5ZZ 0.00000 0.31184 0.00000 0.00000 0.00000 17 5XY -0.33796 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.28810 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.06220 0.29695 20 2 F 1S 0.00000 0.02038 0.00000 -0.02054 -0.06113 21 2S 0.00000 0.25367 0.00000 -0.17607 -0.97534 22 2PX -0.61526 0.00000 -0.61678 0.00000 0.00000 23 2PY 0.00000 -0.09940 0.00000 -0.50660 0.24004 24 2PZ 0.00000 -0.58078 0.00000 -0.39728 -0.26878 25 3S 0.00000 -0.65627 0.00000 0.53082 2.14774 26 3PX 0.76064 0.00000 0.82752 0.00000 0.00000 27 3PY 0.00000 0.18904 0.00000 0.60582 -0.48725 28 3PZ 0.00000 0.73642 0.00000 0.56005 0.56808 29 4XX 0.00000 0.17112 0.00000 -0.14681 -0.14376 30 4YY 0.00000 0.17316 0.00000 -0.01144 -0.56107 31 4ZZ 0.00000 0.02035 0.00000 -0.12349 -0.43321 32 4XY 0.06814 0.00000 0.08455 0.00000 0.00000 33 4XZ -0.06118 0.00000 -0.05950 0.00000 0.00000 34 4YZ 0.00000 0.07699 0.00000 0.01165 0.25619 35 3 F 1S 0.00000 0.02038 0.00000 0.02054 0.06113 36 2S 0.00000 0.25367 0.00000 0.17607 0.97534 37 2PX 0.61526 0.00000 -0.61678 0.00000 0.00000 38 2PY 0.00000 0.09940 0.00000 -0.50660 0.24004 39 2PZ 0.00000 -0.58078 0.00000 0.39728 0.26878 40 3S 0.00000 -0.65627 0.00000 -0.53082 -2.14774 41 3PX -0.76064 0.00000 0.82752 0.00000 0.00000 42 3PY 0.00000 -0.18904 0.00000 0.60582 -0.48725 43 3PZ 0.00000 0.73642 0.00000 -0.56005 -0.56808 44 4XX 0.00000 0.17112 0.00000 0.14681 0.14376 45 4YY 0.00000 0.17316 0.00000 0.01144 0.56107 46 4ZZ 0.00000 0.02035 0.00000 0.12349 0.43321 47 4XY 0.06814 0.00000 -0.08455 0.00000 0.00000 48 4XZ 0.06118 0.00000 -0.05950 0.00000 0.00000 49 4YZ 0.00000 -0.07699 0.00000 0.01165 0.25619 36 37 38 39 40 (A1)--V (B1)--V (B2)--V (A2)--V (A1)--V Eigenvalues -- 1.37569 1.49183 1.49328 1.49912 1.51279 1 1 Cl 1S 0.01515 0.00000 0.00000 0.00000 0.00636 2 2S 0.04160 0.00000 0.00000 0.00000 0.01217 3 2PX 0.00000 0.00843 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.02390 0.00000 0.00000 5 2PZ 0.00381 0.00000 0.00000 0.00000 0.00994 6 3S 0.54914 0.00000 0.00000 0.00000 0.21962 7 3PX 0.00000 -0.02460 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 -0.07462 0.00000 0.00000 9 3PZ 0.01473 0.00000 0.00000 0.00000 -0.02701 10 4S -1.68388 0.00000 0.00000 0.00000 -0.60613 11 4PX 0.00000 -0.03051 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 -0.16592 0.00000 0.00000 13 4PZ 0.96465 0.00000 0.00000 0.00000 0.35273 14 5XX 0.32931 0.00000 0.00000 0.00000 -0.00154 15 5YY -0.24764 0.00000 0.00000 0.00000 -0.09337 16 5ZZ -0.14217 0.00000 0.00000 0.00000 0.06184 17 5XY 0.00000 0.00000 0.00000 0.03586 0.00000 18 5XZ 0.00000 -0.02159 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.08994 0.00000 0.00000 20 2 F 1S -0.08070 0.00000 -0.00579 0.00000 -0.01684 21 2S -1.10268 0.00000 -0.10257 0.00000 -0.41029 22 2PX 0.00000 -0.02263 0.00000 0.02085 0.00000 23 2PY 0.19973 0.00000 -0.01758 0.00000 0.09508 24 2PZ -0.09390 0.00000 -0.05884 0.00000 -0.02582 25 3S 2.66369 0.00000 0.24100 0.00000 0.89146 26 3PX 0.00000 0.03178 0.00000 -0.02515 0.00000 27 3PY -0.62913 0.00000 0.00733 0.00000 -0.24258 28 3PZ 0.29235 0.00000 0.09463 0.00000 0.08553 29 4XX -0.49224 0.00000 -0.40546 0.00000 0.51611 30 4YY -0.54201 0.00000 -0.37235 0.00000 -0.51019 31 4ZZ -0.27649 0.00000 0.66490 0.00000 -0.37062 32 4XY 0.00000 0.33694 0.00000 0.55792 0.00000 33 4XZ 0.00000 0.62159 0.00000 0.43536 0.00000 34 4YZ 0.40986 0.00000 0.11231 0.00000 -0.20956 35 3 F 1S -0.08070 0.00000 0.00579 0.00000 -0.01684 36 2S -1.10268 0.00000 0.10257 0.00000 -0.41029 37 2PX 0.00000 -0.02263 0.00000 -0.02085 0.00000 38 2PY -0.19973 0.00000 -0.01758 0.00000 -0.09508 39 2PZ -0.09390 0.00000 0.05884 0.00000 -0.02582 40 3S 2.66369 0.00000 -0.24100 0.00000 0.89146 41 3PX 0.00000 0.03178 0.00000 0.02515 0.00000 42 3PY 0.62913 0.00000 0.00733 0.00000 0.24258 43 3PZ 0.29235 0.00000 -0.09463 0.00000 0.08553 44 4XX -0.49224 0.00000 0.40546 0.00000 0.51611 45 4YY -0.54201 0.00000 0.37235 0.00000 -0.51019 46 4ZZ -0.27649 0.00000 -0.66490 0.00000 -0.37062 47 4XY 0.00000 -0.33694 0.00000 0.55792 0.00000 48 4XZ 0.00000 0.62159 0.00000 -0.43536 0.00000 49 4YZ -0.40986 0.00000 0.11231 0.00000 0.20956 41 42 43 44 45 (B2)--V (A2)--V (B1)--V (A1)--V (A1)--V Eigenvalues -- 1.52629 1.60353 1.62965 1.71939 2.16458 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.00644 -0.05145 2 2S 0.00000 0.00000 0.00000 -0.00424 0.24917 3 2PX 0.00000 0.00000 -0.04494 0.00000 0.00000 4 2PY -0.01805 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.02533 -0.15468 6 3S 0.00000 0.00000 0.00000 -0.20147 -1.03644 7 3PX 0.00000 0.00000 0.12735 0.00000 0.00000 8 3PY 0.04438 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.05394 0.71464 10 4S 0.00000 0.00000 0.00000 0.41505 -0.99381 11 4PX 0.00000 0.00000 0.18858 0.00000 0.00000 12 4PY 0.08315 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 -0.40248 0.43692 14 5XX 0.00000 0.00000 0.00000 -0.04259 0.80828 15 5YY 0.00000 0.00000 0.00000 -0.40404 -0.13997 16 5ZZ 0.00000 0.00000 0.00000 0.47627 0.11915 17 5XY 0.00000 -0.41934 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.36422 0.00000 0.00000 19 5YZ 0.02743 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.01369 0.00000 0.00000 0.01975 -0.00585 21 2S -0.04612 0.00000 0.00000 0.21384 -0.83389 22 2PX 0.00000 -0.06969 0.10511 0.00000 0.00000 23 2PY 0.09250 0.00000 0.00000 -0.06778 0.22312 24 2PZ 0.04987 0.00000 0.00000 -0.06875 -0.16068 25 3S -0.04586 0.00000 0.00000 -0.59424 1.58047 26 3PX 0.00000 0.10428 -0.18103 0.00000 0.00000 27 3PY -0.11478 0.00000 0.00000 0.19919 -0.70679 28 3PZ -0.07388 0.00000 0.00000 0.10006 0.46888 29 4XX -0.42272 0.00000 0.00000 -0.03737 -0.41376 30 4YY 0.57444 0.00000 0.00000 -0.42935 0.22657 31 4ZZ -0.05975 0.00000 0.00000 0.74392 -0.10606 32 4XY 0.00000 -0.43627 0.62763 0.00000 0.00000 33 4XZ 0.00000 0.55624 -0.34743 0.00000 0.00000 34 4YZ 0.39990 0.00000 0.00000 -0.19456 -0.55717 35 3 F 1S -0.01369 0.00000 0.00000 0.01975 -0.00585 36 2S 0.04612 0.00000 0.00000 0.21384 -0.83389 37 2PX 0.00000 0.06969 0.10511 0.00000 0.00000 38 2PY 0.09250 0.00000 0.00000 0.06778 -0.22312 39 2PZ -0.04987 0.00000 0.00000 -0.06875 -0.16068 40 3S 0.04586 0.00000 0.00000 -0.59424 1.58047 41 3PX 0.00000 -0.10428 -0.18103 0.00000 0.00000 42 3PY -0.11478 0.00000 0.00000 -0.19919 0.70679 43 3PZ 0.07388 0.00000 0.00000 0.10006 0.46888 44 4XX 0.42272 0.00000 0.00000 -0.03737 -0.41376 45 4YY -0.57444 0.00000 0.00000 -0.42935 0.22657 46 4ZZ 0.05975 0.00000 0.00000 0.74392 -0.10606 47 4XY 0.00000 -0.43627 -0.62763 0.00000 0.00000 48 4XZ 0.00000 -0.55624 -0.34743 0.00000 0.00000 49 4YZ 0.39990 0.00000 0.00000 0.19456 0.55717 46 47 48 49 (B2)--V (B2)--V (A1)--V (A1)--V Eigenvalues -- 2.35355 3.47726 3.58381 3.94883 1 1 Cl 1S 0.00000 0.00000 0.00609 0.16304 2 2S 0.00000 0.00000 0.02735 -0.77380 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.20712 0.02040 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.02950 -0.05909 6 3S 0.00000 0.00000 0.29392 5.46725 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY -0.96662 -0.25858 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.25403 0.27715 10 4S 0.00000 0.00000 -1.62920 -0.08429 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY -0.29571 -0.61240 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.87003 0.03655 14 5XX 0.00000 0.00000 0.17449 -2.36395 15 5YY 0.00000 0.00000 -0.23291 -2.66270 16 5ZZ 0.00000 0.00000 -0.15574 -2.55778 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.86047 0.18580 0.00000 0.00000 20 2 F 1S -0.00033 -0.42681 -0.45910 0.00307 21 2S -0.67882 -1.03984 -1.30020 -0.17661 22 2PX 0.00000 0.00000 0.00000 0.00000 23 2PY 0.19412 0.13425 0.15333 0.05050 24 2PZ -0.15501 -0.10405 -0.09883 -0.04215 25 3S 1.17061 4.80406 5.65104 0.19453 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY -0.62313 -0.36358 -0.60900 -0.22792 28 3PZ 0.53578 0.33441 0.34649 0.17530 29 4XX -0.42681 -1.81351 -1.87136 -0.10592 30 4YY 0.25896 -1.58586 -1.71134 0.16033 31 4ZZ 0.03879 -1.65712 -1.83143 0.05299 32 4XY 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ -0.64494 -0.14053 -0.19346 -0.23826 35 3 F 1S 0.00033 0.42681 -0.45910 0.00307 36 2S 0.67882 1.03984 -1.30020 -0.17661 37 2PX 0.00000 0.00000 0.00000 0.00000 38 2PY 0.19412 0.13425 -0.15333 -0.05050 39 2PZ 0.15501 0.10405 -0.09883 -0.04215 40 3S -1.17061 -4.80406 5.65104 0.19453 41 3PX 0.00000 0.00000 0.00000 0.00000 42 3PY -0.62313 -0.36358 0.60900 0.22792 43 3PZ -0.53578 -0.33441 0.34649 0.17530 44 4XX 0.42681 1.81351 -1.87136 -0.10592 45 4YY -0.25896 1.58586 -1.71134 0.16033 46 4ZZ -0.03879 1.65712 -1.83143 0.05299 47 4XY 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 49 4YZ -0.64494 -0.14053 0.19346 0.23826 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16234 2 2S -0.62274 2.40079 3 2PX 0.00000 0.00000 2.16927 4 2PY 0.00000 0.00000 0.00000 2.04325 5 2PZ -0.00891 0.04087 0.00000 0.00000 2.06839 6 3S 0.07513 -0.54498 0.00000 0.00000 -0.09223 7 3PX 0.00000 0.00000 -0.49569 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.14279 0.00000 9 3PZ 0.02370 -0.10840 0.00000 0.00000 -0.21101 10 4S 0.05157 -0.20940 0.00000 0.00000 -0.09257 11 4PX 0.00000 0.00000 -0.19010 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.03742 0.00000 13 4PZ 0.00819 -0.03657 0.00000 0.00000 -0.05876 14 5XX 0.02138 -0.02025 0.00000 0.00000 -0.01043 15 5YY 0.02108 -0.01847 0.00000 0.00000 0.00955 16 5ZZ 0.02252 -0.02537 0.00000 0.00000 0.01153 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00244 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.02078 0.00000 20 2 F 1S 0.00248 -0.01012 0.00000 0.00175 -0.00362 21 2S -0.00565 0.02447 0.00000 -0.00496 0.00495 22 2PX 0.00000 0.00000 0.04149 0.00000 0.00000 23 2PY -0.00969 0.04058 0.00000 0.08454 -0.12579 24 2PZ 0.00036 0.00260 0.00000 -0.11709 0.06626 25 3S -0.01397 0.05834 0.00000 0.01871 0.00498 26 3PX 0.00000 0.00000 0.03595 0.00000 0.00000 27 3PY -0.00484 0.01956 0.00000 0.05315 -0.08434 28 3PZ -0.00170 0.01055 0.00000 -0.07351 0.04553 29 4XX 0.00001 0.00058 0.00000 0.00196 -0.00409 30 4YY 0.00160 -0.00687 0.00000 -0.00607 0.01182 31 4ZZ 0.00094 -0.00372 0.00000 -0.00871 -0.00194 32 4XY 0.00000 0.00000 0.00700 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00568 0.00000 0.00000 34 4YZ -0.00141 0.00657 0.00000 0.01115 -0.00798 35 3 F 1S 0.00248 -0.01012 0.00000 -0.00175 -0.00362 36 2S -0.00565 0.02447 0.00000 0.00496 0.00495 37 2PX 0.00000 0.00000 0.04149 0.00000 0.00000 38 2PY 0.00969 -0.04058 0.00000 0.08454 0.12579 39 2PZ 0.00036 0.00260 0.00000 0.11709 0.06626 40 3S -0.01397 0.05834 0.00000 -0.01871 0.00498 41 3PX 0.00000 0.00000 0.03595 0.00000 0.00000 42 3PY 0.00484 -0.01956 0.00000 0.05315 0.08434 43 3PZ -0.00170 0.01055 0.00000 0.07351 0.04553 44 4XX 0.00001 0.00058 0.00000 -0.00196 -0.00409 45 4YY 0.00160 -0.00687 0.00000 0.00607 0.01182 46 4ZZ 0.00094 -0.00372 0.00000 0.00871 -0.00194 47 4XY 0.00000 0.00000 -0.00700 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00568 0.00000 0.00000 49 4YZ 0.00141 -0.00657 0.00000 0.01115 0.00798 6 7 8 9 10 6 3S 1.54595 7 3PX 0.00000 1.48575 8 3PY 0.00000 0.00000 0.51850 9 3PZ 0.24348 0.00000 0.00000 0.69585 10 4S 0.42268 0.00000 0.00000 0.22530 0.17103 11 4PX 0.00000 0.47908 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.06360 0.00000 0.00000 13 4PZ 0.08241 0.00000 0.00000 0.12205 0.04006 14 5XX -0.02975 0.00000 0.00000 0.03148 0.00474 15 5YY -0.02580 0.00000 0.00000 -0.02951 -0.02730 16 5ZZ -0.01321 0.00000 0.00000 -0.03873 -0.00165 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00917 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.06758 0.00000 0.00000 20 2 F 1S 0.03341 0.00000 0.00556 0.00052 0.01641 21 2S -0.08171 0.00000 -0.00579 -0.00010 -0.03978 22 2PX 0.00000 -0.13420 0.00000 0.00000 0.00000 23 2PY -0.08783 0.00000 -0.21684 0.32467 0.02654 24 2PZ -0.00594 0.00000 0.29835 -0.17537 -0.11620 25 3S -0.15462 0.00000 -0.07695 0.02097 -0.05775 26 3PX 0.00000 -0.11119 0.00000 0.00000 0.00000 27 3PY -0.03484 0.00000 -0.12137 0.20425 0.02145 28 3PZ -0.02916 0.00000 0.17541 -0.11128 -0.08410 29 4XX -0.00099 0.00000 -0.00155 0.00598 0.00172 30 4YY 0.01084 0.00000 0.01210 -0.02604 -0.00092 31 4ZZ 0.00586 0.00000 0.01836 0.00119 -0.00252 32 4XY 0.00000 -0.01550 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.01281 0.00000 0.00000 0.00000 34 4YZ -0.01076 0.00000 -0.02002 0.01598 0.00398 35 3 F 1S 0.03341 0.00000 -0.00556 0.00052 0.01641 36 2S -0.08171 0.00000 0.00579 -0.00010 -0.03978 37 2PX 0.00000 -0.13420 0.00000 0.00000 0.00000 38 2PY 0.08783 0.00000 -0.21684 -0.32467 -0.02654 39 2PZ -0.00594 0.00000 -0.29835 -0.17537 -0.11620 40 3S -0.15462 0.00000 0.07695 0.02097 -0.05775 41 3PX 0.00000 -0.11119 0.00000 0.00000 0.00000 42 3PY 0.03484 0.00000 -0.12137 -0.20425 -0.02145 43 3PZ -0.02916 0.00000 -0.17541 -0.11128 -0.08410 44 4XX -0.00099 0.00000 0.00155 0.00598 0.00172 45 4YY 0.01084 0.00000 -0.01210 -0.02604 -0.00092 46 4ZZ 0.00586 0.00000 -0.01836 0.00119 -0.00252 47 4XY 0.00000 0.01550 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.01281 0.00000 0.00000 0.00000 49 4YZ 0.01076 0.00000 -0.02002 -0.01598 -0.00398 11 12 13 14 15 11 4PX 0.15499 12 4PY 0.00000 0.02334 13 4PZ 0.00000 0.00000 0.02824 14 5XX 0.00000 0.00000 0.00239 0.00390 15 5YY 0.00000 0.00000 0.00301 -0.00339 0.01653 16 5ZZ 0.00000 0.00000 -0.01221 0.00056 -0.00786 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00246 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00180 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00812 -0.00656 0.00417 -0.00464 21 2S 0.00000 -0.01867 0.01643 -0.00822 0.01182 22 2PX -0.04804 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.04038 0.06951 0.01379 0.01832 24 2PZ 0.00000 0.08512 0.01059 -0.02240 0.08023 25 3S 0.00000 -0.03254 0.02084 -0.00608 0.01744 26 3PX -0.03900 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.02935 0.04417 0.00828 0.01166 28 3PZ 0.00000 0.05142 0.00855 -0.01443 0.05537 29 4XX 0.00000 0.00014 0.00078 0.00037 -0.00082 30 4YY 0.00000 -0.00257 -0.00535 -0.00141 -0.00215 31 4ZZ 0.00000 0.00513 0.00294 -0.00105 0.00389 32 4XY -0.00484 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00403 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 -0.00168 0.00075 0.00176 -0.00309 35 3 F 1S 0.00000 -0.00812 -0.00656 0.00417 -0.00464 36 2S 0.00000 0.01867 0.01643 -0.00822 0.01182 37 2PX -0.04804 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.04038 -0.06951 -0.01379 -0.01832 39 2PZ 0.00000 -0.08512 0.01059 -0.02240 0.08023 40 3S 0.00000 0.03254 0.02084 -0.00608 0.01744 41 3PX -0.03900 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.02935 -0.04417 -0.00828 -0.01166 43 3PZ 0.00000 -0.05142 0.00855 -0.01443 0.05537 44 4XX 0.00000 -0.00014 0.00078 0.00037 -0.00082 45 4YY 0.00000 0.00257 -0.00535 -0.00141 -0.00215 46 4ZZ 0.00000 -0.00513 0.00294 -0.00105 0.00389 47 4XY 0.00484 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00403 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00168 -0.00075 -0.00176 0.00309 16 17 18 19 20 16 5ZZ 0.00984 17 5XY 0.00000 0.00774 18 5XZ 0.00000 0.00000 0.00496 19 5YZ 0.00000 0.00000 0.00000 0.01567 20 2 F 1S 0.00055 0.00000 0.00000 0.00737 2.08783 21 2S 0.00117 0.00000 0.00000 -0.01855 -0.22481 22 2PX 0.00000 0.06017 -0.04727 0.00000 0.00000 23 2PY -0.03915 0.00000 0.00000 0.06997 -0.02564 24 2PZ -0.04230 0.00000 0.00000 -0.00799 0.02019 25 3S -0.00444 0.00000 0.00000 -0.01203 -0.22736 26 3PX 0.00000 0.04004 -0.03091 0.00000 0.00000 27 3PY -0.02514 0.00000 0.00000 0.04354 -0.00837 28 3PZ -0.02967 0.00000 0.00000 -0.00396 0.00645 29 4XX 0.00016 0.00000 0.00000 0.00029 -0.01914 30 4YY 0.00399 0.00000 0.00000 -0.00446 -0.02514 31 4ZZ -0.00261 0.00000 0.00000 -0.00083 -0.02315 32 4XY 0.00000 -0.00235 0.00190 0.00000 0.00000 33 4XZ 0.00000 0.00205 -0.00131 0.00000 0.00000 34 4YZ 0.00069 0.00000 0.00000 0.00326 0.00440 35 3 F 1S 0.00055 0.00000 0.00000 -0.00737 0.00095 36 2S 0.00117 0.00000 0.00000 0.01855 -0.00063 37 2PX 0.00000 -0.06017 -0.04727 0.00000 0.00000 38 2PY 0.03915 0.00000 0.00000 0.06997 0.00715 39 2PZ -0.04230 0.00000 0.00000 0.00799 -0.01169 40 3S -0.00444 0.00000 0.00000 0.01203 -0.00693 41 3PX 0.00000 -0.04004 -0.03091 0.00000 0.00000 42 3PY 0.02514 0.00000 0.00000 0.04354 0.00256 43 3PZ -0.02967 0.00000 0.00000 0.00396 -0.00823 44 4XX 0.00016 0.00000 0.00000 -0.00029 0.00092 45 4YY 0.00399 0.00000 0.00000 0.00446 0.00133 46 4ZZ -0.00261 0.00000 0.00000 0.00083 -0.00034 47 4XY 0.00000 -0.00235 -0.00190 0.00000 0.00000 48 4XZ 0.00000 -0.00205 -0.00131 0.00000 0.00000 49 4YZ -0.00069 0.00000 0.00000 0.00326 -0.00021 21 22 23 24 25 21 2S 0.60332 22 2PX 0.00000 0.95215 23 2PY 0.05840 0.00000 0.66356 24 2PZ -0.04340 0.00000 0.15845 0.75568 25 3S 0.58599 0.00000 0.09049 -0.08006 0.58981 26 3PX 0.00000 0.63151 0.00000 0.00000 0.00000 27 3PY 0.02204 0.00000 0.41775 0.11933 0.03895 28 3PZ -0.01573 0.00000 0.11581 0.48869 -0.03409 29 4XX 0.00773 0.00000 0.00610 -0.00465 0.00746 30 4YY 0.02043 0.00000 -0.04179 -0.01599 0.01608 31 4ZZ 0.01636 0.00000 0.01700 0.03938 0.01311 32 4XY 0.00000 -0.03461 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.02691 0.00000 0.00000 0.00000 34 4YZ -0.00914 0.00000 0.01530 -0.02596 -0.00585 35 3 F 1S -0.00063 0.00000 -0.00715 -0.01169 -0.00693 36 2S -0.00173 0.00000 0.01236 0.01404 0.01375 37 2PX 0.00000 0.01658 0.00000 0.00000 0.00000 38 2PY -0.01236 0.00000 0.17838 0.03543 -0.04603 39 2PZ 0.01404 0.00000 -0.03543 0.10167 0.09664 40 3S 0.01375 0.00000 0.04603 0.09664 0.02359 41 3PX 0.00000 0.00902 0.00000 0.00000 0.00000 42 3PY -0.00301 0.00000 0.11660 0.03277 -0.02608 43 3PZ 0.01071 0.00000 -0.01342 0.09450 0.06423 44 4XX -0.00178 0.00000 -0.00199 -0.00612 -0.00145 45 4YY -0.00298 0.00000 -0.00085 -0.00591 -0.00561 46 4ZZ 0.00016 0.00000 -0.00079 -0.00230 0.00572 47 4XY 0.00000 -0.00190 0.00000 0.00000 0.00000 48 4XZ 0.00000 -0.00496 0.00000 0.00000 0.00000 49 4YZ 0.00012 0.00000 0.00626 0.00713 0.00241 26 27 28 29 30 26 3PX 0.41920 27 3PY 0.00000 0.26434 28 3PZ 0.00000 0.08443 0.31807 29 4XX 0.00000 0.00363 -0.00295 0.00036 30 4YY 0.00000 -0.02677 -0.01125 0.00013 0.00413 31 4ZZ 0.00000 0.01151 0.02559 0.00026 -0.00046 32 4XY -0.02265 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.01761 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00904 -0.01652 0.00025 -0.00125 35 3 F 1S 0.00000 -0.00256 -0.00823 0.00092 0.00133 36 2S 0.00000 0.00301 0.01071 -0.00178 -0.00298 37 2PX 0.00902 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.11660 0.01342 0.00199 0.00085 39 2PZ 0.00000 -0.03277 0.09450 -0.00612 -0.00591 40 3S 0.00000 0.02608 0.06423 -0.00145 -0.00561 41 3PX 0.00502 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 0.07629 0.01485 0.00137 0.00044 43 3PZ 0.00000 -0.01485 0.08018 -0.00406 -0.00490 44 4XX 0.00000 -0.00137 -0.00406 0.00001 -0.00001 45 4YY 0.00000 -0.00044 -0.00490 -0.00001 0.00088 46 4ZZ 0.00000 -0.00133 0.00013 -0.00032 -0.00055 47 4XY -0.00164 0.00000 0.00000 0.00000 0.00000 48 4XZ -0.00359 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00368 0.00543 -0.00022 -0.00034 31 32 33 34 35 31 4ZZ 0.00303 32 4XY 0.00000 0.00154 33 4XZ 0.00000 -0.00121 0.00097 34 4YZ -0.00152 0.00000 0.00000 0.00193 35 3 F 1S -0.00034 0.00000 0.00000 0.00021 2.08783 36 2S 0.00016 0.00000 0.00000 -0.00012 -0.22481 37 2PX 0.00000 0.00190 -0.00496 0.00000 0.00000 38 2PY 0.00079 0.00000 0.00000 0.00626 0.02564 39 2PZ -0.00230 0.00000 0.00000 -0.00713 0.02019 40 3S 0.00572 0.00000 0.00000 -0.00241 -0.22736 41 3PX 0.00000 0.00164 -0.00359 0.00000 0.00000 42 3PY 0.00133 0.00000 0.00000 0.00368 0.00837 43 3PZ 0.00013 0.00000 0.00000 -0.00543 0.00645 44 4XX -0.00032 0.00000 0.00000 0.00022 -0.01914 45 4YY -0.00055 0.00000 0.00000 0.00034 -0.02514 46 4ZZ -0.00045 0.00000 0.00000 -0.00008 -0.02315 47 4XY 0.00000 -0.00012 -0.00003 0.00000 0.00000 48 4XZ 0.00000 0.00003 -0.00012 0.00000 0.00000 49 4YZ 0.00008 0.00000 0.00000 -0.00016 -0.00440 36 37 38 39 40 36 2S 0.60332 37 2PX 0.00000 0.95215 38 2PY -0.05840 0.00000 0.66356 39 2PZ -0.04340 0.00000 -0.15845 0.75568 40 3S 0.58599 0.00000 -0.09049 -0.08006 0.58981 41 3PX 0.00000 0.63151 0.00000 0.00000 0.00000 42 3PY -0.02204 0.00000 0.41775 -0.11933 -0.03895 43 3PZ -0.01573 0.00000 -0.11581 0.48869 -0.03409 44 4XX 0.00773 0.00000 -0.00610 -0.00465 0.00746 45 4YY 0.02043 0.00000 0.04179 -0.01599 0.01608 46 4ZZ 0.01636 0.00000 -0.01700 0.03938 0.01311 47 4XY 0.00000 0.03461 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.02691 0.00000 0.00000 0.00000 49 4YZ 0.00914 0.00000 0.01530 0.02596 0.00585 41 42 43 44 45 41 3PX 0.41920 42 3PY 0.00000 0.26434 43 3PZ 0.00000 -0.08443 0.31807 44 4XX 0.00000 -0.00363 -0.00295 0.00036 45 4YY 0.00000 0.02677 -0.01125 0.00013 0.00413 46 4ZZ 0.00000 -0.01151 0.02559 0.00026 -0.00046 47 4XY 0.02265 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.01761 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00904 0.01652 -0.00025 0.00125 46 47 48 49 46 4ZZ 0.00303 47 4XY 0.00000 0.00154 48 4XZ 0.00000 0.00121 0.00097 49 4YZ 0.00152 0.00000 0.00000 0.00193 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16234 2 2S -0.16639 2.40079 3 2PX 0.00000 0.00000 2.16927 4 2PY 0.00000 0.00000 0.00000 2.04325 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.06839 6 3S 0.00084 -0.18301 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.16131 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.04647 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.06867 10 4S 0.00176 -0.05353 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01357 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00267 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00419 14 5XX 0.00005 -0.00310 0.00000 0.00000 0.00000 15 5YY 0.00005 -0.00283 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00389 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00001 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00003 0.00000 -0.00007 -0.00010 24 2PZ 0.00000 0.00000 0.00000 -0.00009 -0.00003 25 3S -0.00004 0.00152 0.00000 0.00028 -0.00006 26 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 27 3PY 0.00004 -0.00127 0.00000 -0.00144 -0.00252 28 3PZ -0.00001 0.00054 0.00000 -0.00220 -0.00060 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 -0.00011 0.00000 -0.00008 -0.00016 31 4ZZ 0.00000 -0.00004 0.00000 -0.00010 0.00001 32 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 34 4YZ 0.00000 -0.00014 0.00000 -0.00022 -0.00011 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00001 0.00000 0.00000 0.00000 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00003 0.00000 -0.00007 -0.00010 39 2PZ 0.00000 0.00000 0.00000 -0.00009 -0.00003 40 3S -0.00004 0.00152 0.00000 0.00028 -0.00006 41 3PX 0.00000 0.00000 0.00038 0.00000 0.00000 42 3PY 0.00004 -0.00127 0.00000 -0.00144 -0.00252 43 3PZ -0.00001 0.00054 0.00000 -0.00220 -0.00060 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 -0.00011 0.00000 -0.00008 -0.00016 46 4ZZ 0.00000 -0.00004 0.00000 -0.00010 0.00001 47 4XY 0.00000 0.00000 -0.00003 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 49 4YZ 0.00000 -0.00014 0.00000 -0.00022 -0.00011 6 7 8 9 10 6 3S 1.54595 7 3PX 0.00000 1.48575 8 3PY 0.00000 0.00000 0.51850 9 3PZ 0.00000 0.00000 0.00000 0.69585 10 4S 0.34908 0.00000 0.00000 0.00000 0.17103 11 4PX 0.00000 0.29910 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.03971 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.07620 0.00000 14 5XX -0.02160 0.00000 0.00000 0.00000 0.00289 15 5YY -0.01873 0.00000 0.00000 0.00000 -0.01662 16 5ZZ -0.00959 0.00000 0.00000 0.00000 -0.00100 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00018 0.00000 0.00006 0.00000 0.00041 21 2S -0.00412 0.00000 -0.00049 0.00001 -0.00595 22 2PX 0.00000 -0.00306 0.00000 0.00000 0.00000 23 2PY 0.00421 0.00000 0.01349 0.02190 -0.00158 24 2PZ -0.00023 0.00000 0.02013 0.00539 -0.00548 25 3S -0.02822 0.00000 -0.01597 -0.00346 -0.01976 26 3PX 0.00000 -0.01641 0.00000 0.00000 0.00000 27 3PY 0.00952 0.00000 0.02231 0.05373 -0.00588 28 3PZ -0.00633 0.00000 0.04614 0.00682 -0.01831 29 4XX -0.00006 0.00000 -0.00014 -0.00043 0.00034 30 4YY 0.00175 0.00000 0.00193 0.00545 -0.00023 31 4ZZ 0.00073 0.00000 0.00367 -0.00009 -0.00058 32 4XY 0.00000 0.00140 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00092 0.00000 0.00000 0.00000 34 4YZ 0.00146 0.00000 0.00331 0.00156 -0.00026 35 3 F 1S 0.00018 0.00000 0.00006 0.00000 0.00041 36 2S -0.00412 0.00000 -0.00049 0.00001 -0.00595 37 2PX 0.00000 -0.00306 0.00000 0.00000 0.00000 38 2PY 0.00421 0.00000 0.01349 0.02190 -0.00158 39 2PZ -0.00023 0.00000 0.02013 0.00539 -0.00548 40 3S -0.02822 0.00000 -0.01597 -0.00346 -0.01976 41 3PX 0.00000 -0.01641 0.00000 0.00000 0.00000 42 3PY 0.00952 0.00000 0.02231 0.05373 -0.00588 43 3PZ -0.00633 0.00000 0.04614 0.00682 -0.01831 44 4XX -0.00006 0.00000 -0.00014 -0.00043 0.00034 45 4YY 0.00175 0.00000 0.00193 0.00545 -0.00023 46 4ZZ 0.00073 0.00000 0.00367 -0.00009 -0.00058 47 4XY 0.00000 0.00140 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00092 0.00000 0.00000 0.00000 49 4YZ 0.00146 0.00000 0.00331 0.00156 -0.00026 11 12 13 14 15 11 4PX 0.15499 12 4PY 0.00000 0.02334 13 4PZ 0.00000 0.00000 0.02824 14 5XX 0.00000 0.00000 0.00000 0.00390 15 5YY 0.00000 0.00000 0.00000 -0.00113 0.01653 16 5ZZ 0.00000 0.00000 0.00000 0.00019 -0.00262 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00035 0.00023 0.00000 -0.00002 21 2S 0.00000 -0.00446 -0.00311 -0.00005 0.00069 22 2PX -0.00321 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00118 0.00530 -0.00010 -0.00099 24 2PZ 0.00000 0.00649 0.00007 -0.00013 0.00519 25 3S 0.00000 -0.01414 -0.00719 -0.00048 0.00317 26 3PX -0.01205 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00115 0.01221 -0.00126 -0.00234 28 3PZ 0.00000 0.01421 0.00076 -0.00174 0.01520 29 4XX 0.00000 0.00004 -0.00019 0.00001 -0.00005 30 4YY 0.00000 -0.00068 0.00158 -0.00007 -0.00028 31 4ZZ 0.00000 0.00178 -0.00056 -0.00004 0.00078 32 4XY 0.00045 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00030 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00004 -0.00001 -0.00010 0.00059 35 3 F 1S 0.00000 0.00035 0.00023 0.00000 -0.00002 36 2S 0.00000 -0.00446 -0.00311 -0.00005 0.00069 37 2PX -0.00321 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00118 0.00530 -0.00010 -0.00099 39 2PZ 0.00000 0.00649 0.00007 -0.00013 0.00519 40 3S 0.00000 -0.01414 -0.00719 -0.00048 0.00317 41 3PX -0.01205 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.00115 0.01221 -0.00126 -0.00234 43 3PZ 0.00000 0.01421 0.00076 -0.00174 0.01520 44 4XX 0.00000 0.00004 -0.00019 0.00001 -0.00005 45 4YY 0.00000 -0.00068 0.00158 -0.00007 -0.00028 46 4ZZ 0.00000 0.00178 -0.00056 -0.00004 0.00078 47 4XY 0.00045 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00030 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00004 -0.00001 -0.00010 0.00059 16 17 18 19 20 16 5ZZ 0.00984 17 5XY 0.00000 0.00774 18 5XZ 0.00000 0.00000 0.00496 19 5YZ 0.00000 0.00000 0.00000 0.01567 20 2 F 1S 0.00000 0.00000 0.00000 -0.00004 2.08783 21 2S 0.00005 0.00000 0.00000 0.00134 -0.05492 22 2PX 0.00000 0.00142 0.00089 0.00000 0.00000 23 2PY 0.00211 0.00000 0.00000 0.00582 0.00000 24 2PZ -0.00090 0.00000 0.00000 0.00046 0.00000 25 3S -0.00064 0.00000 0.00000 0.00169 -0.03902 26 3PX 0.00000 0.00502 0.00308 0.00000 0.00000 27 3PY 0.00689 0.00000 0.00000 0.00728 0.00000 28 3PZ -0.00304 0.00000 0.00000 0.00034 0.00000 29 4XX 0.00001 0.00000 0.00000 -0.00002 -0.00044 30 4YY 0.00079 0.00000 0.00000 0.00089 -0.00058 31 4ZZ -0.00013 0.00000 0.00000 0.00009 -0.00053 32 4XY 0.00000 0.00024 0.00020 0.00000 0.00000 33 4XZ 0.00000 0.00021 0.00007 0.00000 0.00000 34 4YZ -0.00007 0.00000 0.00000 0.00055 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 -0.00004 0.00000 36 2S 0.00005 0.00000 0.00000 0.00134 0.00000 37 2PX 0.00000 0.00142 0.00089 0.00000 0.00000 38 2PY 0.00211 0.00000 0.00000 0.00582 0.00000 39 2PZ -0.00090 0.00000 0.00000 0.00046 0.00000 40 3S -0.00064 0.00000 0.00000 0.00169 0.00000 41 3PX 0.00000 0.00502 0.00308 0.00000 0.00000 42 3PY 0.00689 0.00000 0.00000 0.00728 0.00000 43 3PZ -0.00304 0.00000 0.00000 0.00034 0.00000 44 4XX 0.00001 0.00000 0.00000 -0.00002 0.00000 45 4YY 0.00079 0.00000 0.00000 0.00089 0.00000 46 4ZZ -0.00013 0.00000 0.00000 0.00009 0.00000 47 4XY 0.00000 0.00024 0.00020 0.00000 0.00000 48 4XZ 0.00000 0.00021 0.00007 0.00000 0.00000 49 4YZ -0.00007 0.00000 0.00000 0.00055 0.00000 21 22 23 24 25 21 2S 0.60332 22 2PX 0.00000 0.95215 23 2PY 0.00000 0.00000 0.66356 24 2PZ 0.00000 0.00000 0.00000 0.75568 25 3S 0.44741 0.00000 0.00000 0.00000 0.58981 26 3PX 0.00000 0.31545 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.20867 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.24411 0.00000 29 4XX 0.00346 0.00000 0.00000 0.00000 0.00529 30 4YY 0.00914 0.00000 0.00000 0.00000 0.01140 31 4ZZ 0.00732 0.00000 0.00000 0.00000 0.00929 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 0.00000 0.00000 0.00000 0.00002 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 -0.00011 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 0.00000 -0.00011 0.00000 0.00045 41 3PX 0.00000 0.00001 0.00000 0.00000 0.00000 42 3PY -0.00002 0.00000 -0.00119 0.00000 -0.00140 43 3PZ 0.00000 0.00000 0.00000 0.00008 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00010 46 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00002 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 3PX 0.41920 27 3PY 0.00000 0.26434 28 3PZ 0.00000 0.00000 0.31807 29 4XX 0.00000 0.00000 0.00000 0.00036 30 4YY 0.00000 0.00000 0.00000 0.00004 0.00413 31 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00015 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 2S 0.00000 -0.00002 0.00000 0.00000 0.00000 37 2PX 0.00001 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 -0.00119 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00008 0.00000 0.00000 40 3S 0.00000 -0.00140 0.00000 0.00000 -0.00010 41 3PX 0.00010 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00000 -0.01008 0.00000 0.00002 0.00003 43 3PZ 0.00000 0.00000 0.00153 0.00000 0.00000 44 4XX 0.00000 0.00002 0.00000 0.00000 0.00000 45 4YY 0.00000 0.00003 0.00000 0.00000 0.00001 46 4ZZ 0.00000 0.00002 0.00000 0.00000 0.00000 47 4XY -0.00001 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00005 0.00000 0.00000 31 32 33 34 35 31 4ZZ 0.00303 32 4XY 0.00000 0.00154 33 4XZ 0.00000 0.00000 0.00097 34 4YZ 0.00000 0.00000 0.00000 0.00193 35 3 F 1S 0.00000 0.00000 0.00000 0.00000 2.08783 36 2S 0.00000 0.00000 0.00000 0.00000 -0.05492 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00002 0.00000 0.00000 0.00000 -0.03902 41 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 42 3PY 0.00002 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00005 0.00000 44 4XX 0.00000 0.00000 0.00000 0.00000 -0.00044 45 4YY 0.00000 0.00000 0.00000 0.00000 -0.00058 46 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00053 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2S 0.60332 37 2PX 0.00000 0.95215 38 2PY 0.00000 0.00000 0.66356 39 2PZ 0.00000 0.00000 0.00000 0.75568 40 3S 0.44741 0.00000 0.00000 0.00000 0.58981 41 3PX 0.00000 0.31545 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.20867 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.24411 0.00000 44 4XX 0.00346 0.00000 0.00000 0.00000 0.00529 45 4YY 0.00914 0.00000 0.00000 0.00000 0.01140 46 4ZZ 0.00732 0.00000 0.00000 0.00000 0.00929 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.41920 42 3PY 0.00000 0.26434 43 3PZ 0.00000 0.00000 0.31807 44 4XX 0.00000 0.00000 0.00000 0.00036 45 4YY 0.00000 0.00000 0.00000 0.00004 0.00413 46 4ZZ 0.00000 0.00000 0.00000 0.00009 -0.00015 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 46 4ZZ 0.00303 47 4XY 0.00000 0.00154 48 4XZ 0.00000 0.00000 0.00097 49 4YZ 0.00000 0.00000 0.00000 0.00193 Gross orbital populations: 1 1 1 Cl 1S 1.99869 2 2S 1.98900 3 2PX 1.99506 4 2PY 1.98628 5 2PZ 1.98837 6 3S 1.62071 7 3PX 1.58924 8 3PY 0.70060 9 3PZ 0.88514 10 4S 0.33908 11 4PX 0.41150 12 4PY 0.06299 13 4PZ 0.11843 14 5XX -0.02671 15 5YY 0.01851 16 5ZZ 0.00312 17 5XY 0.02153 18 5XZ 0.01342 19 5YZ 0.05247 20 2 F 1S 1.99349 21 2S 0.99963 22 2PX 1.26365 23 2PY 0.91972 24 2PZ 1.03074 25 3S 0.93974 26 3PX 0.71476 27 3PY 0.55648 28 3PZ 0.61564 29 4XX 0.00833 30 4YY 0.03470 31 4ZZ 0.02460 32 4XY 0.00378 33 4XZ 0.00244 34 4YZ 0.00860 35 3 F 1S 1.99349 36 2S 0.99963 37 2PX 1.26365 38 2PY 0.91972 39 2PZ 1.03074 40 3S 0.93974 41 3PX 0.71476 42 3PY 0.55648 43 3PZ 0.61564 44 4XX 0.00833 45 4YY 0.03470 46 4ZZ 0.02460 47 4XY 0.00378 48 4XZ 0.00244 49 4YZ 0.00860 Condensed to atoms (all electrons): 1 2 3 1 Cl 15.504284 0.131565 0.131565 2 F 0.131565 8.997931 -0.013203 3 F 0.131565 -0.013203 8.997931 Mulliken charges: 1 1 Cl 1.232586 2 F -0.116293 3 F -0.116293 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.232586 2 F -0.116293 3 F -0.116293 Electronic spatial extent (au): = 168.5220 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.9852 Tot= 1.9852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.2583 YY= -16.3928 ZZ= -16.2966 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9424 YY= 0.9231 ZZ= 1.0193 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8423 XYY= 0.0000 XXY= 0.0000 XXZ= -1.1389 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.7040 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.0784 YYYY= -86.7695 ZZZZ= -36.7453 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -18.0605 XXZZ= -9.1918 YYZZ= -19.4541 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.191874585657D+02 E-N=-1.794084820230D+03 KE= 6.564419115247D+02 Symmetry A1 KE= 4.598899786924D+02 Symmetry A2 KE= 6.659743244074D+00 Symmetry B1 KE= 5.360229636306D+01 Symmetry B2 KE= 1.362898932252D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -102.110296 136.909701 2 (B2)--O -25.102006 37.086034 3 (A1)--O -25.102004 37.086378 4 (A1)--O -10.005047 21.569748 5 (B2)--O -7.772706 20.535345 6 (A1)--O -7.767584 20.549159 7 (B1)--O -7.750875 20.576396 8 (A1)--O -1.623479 3.507910 9 (B2)--O -1.563597 3.856836 10 (A1)--O -1.200143 4.017736 11 (B2)--O -0.927281 3.265259 12 (A1)--O -0.888487 2.941493 13 (B1)--O -0.854730 2.735723 14 (A2)--O -0.775936 3.329872 15 (A1)--O -0.773594 3.362865 16 (B2)--O -0.765629 3.401472 17 (B1)--O -0.656306 3.489028 18 (B2)--V -0.440409 3.610832 19 (A1)--V -0.431190 4.200157 20 (A1)--V 0.012085 1.908533 21 (B2)--V 0.079253 2.513341 22 (A1)--V 0.091024 2.229174 23 (B1)--V 0.113517 2.221506 24 (A1)--V 0.310717 3.034205 25 (A2)--V 0.339369 2.840572 26 (B1)--V 0.365693 2.826802 27 (A1)--V 0.490283 2.854289 28 (B2)--V 0.558156 3.118559 29 (B2)--V 0.833769 3.736459 30 (A1)--V 0.845149 3.910087 31 (A2)--V 0.920739 4.276036 32 (A1)--V 0.933210 4.106497 33 (B1)--V 0.969407 4.269084 34 (B2)--V 0.990385 4.477043 35 (B2)--V 1.233862 3.272692 36 (A1)--V 1.375689 3.043831 37 (B1)--V 1.491829 2.806147 38 (B2)--V 1.493279 2.909457 39 (A2)--V 1.499120 2.814929 40 (A1)--V 1.512789 2.926004 41 (B2)--V 1.526288 2.980175 42 (A2)--V 1.603529 3.151980 43 (B1)--V 1.629652 3.232996 44 (A1)--V 1.719394 3.378874 45 (A1)--V 2.164581 6.106550 46 (B2)--V 2.353551 5.573755 47 (B2)--V 3.477256 11.000688 48 (A1)--V 3.583813 11.382275 49 (A1)--V 3.948831 14.361904 Total kinetic energy from orbitals= 6.564419115247D+02 Running external command "gaunbo6 R" input file "/scratch/webmo-13362/324203/Gau-13345.EIn" output file "/scratch/webmo-13362/324203/Gau-13345.EOu" message file "/scratch/webmo-13362/324203/Gau-13345.EMs" fchk file "/scratch/webmo-13362/324203/Gau-13345.EFC" mat. el file "/scratch/webmo-13362/324203/Gau-13345.EUF" Writing Wrt12E file "/scratch/webmo-13362/324203/Gau-13345.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 1225 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: ClF2+ Singlet NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ------------------------------------------------------- 1 Cl 1 s Cor( 1s) 2.00000 -102.08302 2 Cl 1 s Cor( 2s) 1.99999 -10.03163 3 Cl 1 s Val( 3s) 1.85293 -1.18443 4 Cl 1 s Ryd( 4s) 0.00965 0.13328 5 Cl 1 s Ryd( 5s) 0.00000 3.92419 6 Cl 1 px Cor( 2p) 2.00000 -7.75081 7 Cl 1 px Val( 3p) 1.99631 -0.73857 8 Cl 1 px Ryd( 4p) 0.00294 0.12829 9 Cl 1 py Cor( 2p) 1.99998 -7.77258 10 Cl 1 py Val( 3p) 0.69168 -0.64489 11 Cl 1 py Ryd( 4p) 0.00696 0.17527 12 Cl 1 pz Cor( 2p) 1.99999 -7.76785 13 Cl 1 pz Val( 3p) 0.98859 -0.67738 14 Cl 1 pz Ryd( 4p) 0.00205 0.17171 15 Cl 1 dxy Ryd( 3d) 0.00731 0.47329 16 Cl 1 dxz Ryd( 3d) 0.00463 0.45888 17 Cl 1 dyz Ryd( 3d) 0.01412 0.67982 18 Cl 1 dx2y2 Ryd( 3d) 0.01003 0.55504 19 Cl 1 dz2 Ryd( 3d) 0.00878 0.49158 20 F 2 s Cor( 1s) 2.00000 -25.10198 21 F 2 s Val( 2s) 1.94972 -1.47375 22 F 2 s Ryd( 3s) 0.00052 1.47176 23 F 2 s Ryd( 4s) 0.00013 3.24820 24 F 2 px Val( 2p) 1.99126 -0.76735 25 F 2 px Ryd( 3p) 0.00007 0.89896 26 F 2 py Val( 2p) 1.54937 -0.76423 27 F 2 py Ryd( 3p) 0.00022 1.05120 28 F 2 pz Val( 2p) 1.69843 -0.76551 29 F 2 pz Ryd( 3p) 0.00035 0.98874 30 F 2 dxy Ryd( 3d) 0.00189 1.51853 31 F 2 dxz Ryd( 3d) 0.00119 1.51182 32 F 2 dyz Ryd( 3d) 0.00391 1.75504 33 F 2 dx2y2 Ryd( 3d) 0.00237 1.60863 34 F 2 dz2 Ryd( 3d) 0.00261 1.52729 35 F 3 s Cor( 1s) 2.00000 -25.10198 36 F 3 s Val( 2s) 1.94972 -1.47375 37 F 3 s Ryd( 3s) 0.00052 1.47176 38 F 3 s Ryd( 4s) 0.00013 3.24820 39 F 3 px Val( 2p) 1.99126 -0.76735 40 F 3 px Ryd( 3p) 0.00007 0.89896 41 F 3 py Val( 2p) 1.54937 -0.76423 42 F 3 py Ryd( 3p) 0.00022 1.05120 43 F 3 pz Val( 2p) 1.69843 -0.76551 44 F 3 pz Ryd( 3p) 0.00035 0.98874 45 F 3 dxy Ryd( 3d) 0.00189 1.51853 46 F 3 dxz Ryd( 3d) 0.00119 1.51182 47 F 3 dyz Ryd( 3d) 0.00391 1.75504 48 F 3 dx2y2 Ryd( 3d) 0.00237 1.60863 49 F 3 dz2 Ryd( 3d) 0.00261 1.52729 Summary of Natural Population Analysis: Natural Population Natural --------------------------------------------- Atom No Charge Core Valence Rydberg Total -------------------------------------------------------------------- Cl 1 1.40407 9.99996 5.52950 0.06647 15.59593 F 2 -0.20203 2.00000 7.18877 0.01326 9.20203 F 3 -0.20203 2.00000 7.18877 0.01326 9.20203 ==================================================================== * Total * 1.00000 13.99996 19.90705 0.09299 34.00000 Natural Population --------------------------------------------------------- Core 13.99996 ( 99.9997% of 14) Valence 19.90705 ( 99.5352% of 20) Natural Minimal Basis 33.90701 ( 99.7265% of 34) Natural Rydberg Basis 0.09299 ( 0.2735% of 34) --------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3s( 1.85)3p( 3.68)4s( 0.01)3d( 0.04)4p( 0.01) F 2 [core]2s( 1.95)2p( 5.24)3d( 0.01) F 3 [core]2s( 1.95)2p( 5.24)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 33.78576 0.21424 7 2 0 8 0 0 ---------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals ------------------------------------------------------- Core 13.99996 (100.000% of 14) Valence Lewis 19.78580 ( 98.929% of 20) ================== ============================= Total Lewis 33.78576 ( 99.370% of 34) ----------------------------------------------------- Valence non-Lewis 0.16849 ( 0.496% of 34) Rydberg non-Lewis 0.04575 ( 0.135% of 34) ================== ============================= Total non-Lewis 0.21424 ( 0.630% of 34) ------------------------------------------------------- (Occupancy) Bond orbital / Coefficients / Hybrids ------------------ Lewis ------------------------------------------------------ 1. (2.00000) CR ( 1)Cl 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. (1.99999) CR ( 2)Cl 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. (2.00000) CR ( 3)Cl 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)Cl 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. (1.99999) CR ( 5)Cl 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) F 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 7. (2.00000) CR ( 1) F 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 8. (1.99983) LP ( 1)Cl 1 s( 87.28%)p 0.15( 12.71%)d 0.00( 0.01%) 0.0000 0.0000 0.9341 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3564 0.0090 0.0000 0.0000 0.0000 0.0066 -0.0032 9. (1.99921) LP ( 2)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9993 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0111 0.0000 0.0000 0.0000 10. (1.99963) LP ( 1) F 2 s( 92.63%)p 0.08( 7.37%)d 0.00( 0.00%) 0.0000 0.9625 0.0021 -0.0013 0.0000 0.0000 0.1751 -0.0061 -0.2072 0.0046 0.0000 0.0000 -0.0001 -0.0027 -0.0011 11. (1.99397) LP ( 2) F 2 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0291 0.0227 0.0000 0.0000 0.0000 12. (1.90382) LP ( 3) F 2 s( 0.32%)p99.99( 99.50%)d 0.57( 0.18%) 0.0000 0.0565 -0.0026 0.0007 0.0000 0.0000 0.6173 0.0029 0.7835 0.0015 0.0000 0.0000 -0.0098 0.0199 0.0363 13. (1.99963) LP ( 1) F 3 s( 92.63%)p 0.08( 7.37%)d 0.00( 0.00%) 0.0000 0.9625 0.0021 -0.0013 0.0000 0.0000 -0.1751 0.0061 -0.2072 0.0046 0.0000 0.0000 0.0001 -0.0027 -0.0011 14. (1.99397) LP ( 2) F 3 s( 0.00%)p 1.00( 99.86%)d 0.00( 0.14%) 0.0000 0.0000 0.0000 0.0000 0.9993 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0291 0.0227 0.0000 0.0000 0.0000 15. (1.90382) LP ( 3) F 3 s( 0.32%)p99.99( 99.50%)d 0.57( 0.18%) 0.0000 0.0565 -0.0026 0.0007 0.0000 0.0000 -0.6173 -0.0029 0.7835 0.0015 0.0000 0.0000 0.0098 0.0199 0.0363 16. (1.99595) BD ( 1)Cl 1- F 2 ( 36.24%) 0.6020*Cl 1 s( 6.81%)p13.53( 92.08%)d 0.16( 1.11%) 0.0000 0.0000 0.2509 -0.0716 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6981 -0.0650 0.0000 -0.6544 0.0320 0.0000 0.0000 -0.0917 -0.0485 0.0187 ( 63.76%) 0.7985* F 2 s( 7.03%)p13.16( 92.57%)d 0.06( 0.40%) 0.0000 0.2648 -0.0134 0.0066 0.0000 0.0000 -0.7649 0.0016 0.5836 -0.0001 0.0000 0.0000 -0.0523 -0.0355 0.0035 17. (1.99595) BD ( 1)Cl 1- F 3 ( 36.24%) 0.6020*Cl 1 s( 6.81%)p13.53( 92.08%)d 0.16( 1.11%) 0.0000 0.0000 0.2509 -0.0716 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6981 0.0650 0.0000 -0.6544 0.0320 0.0000 0.0000 0.0917 -0.0485 0.0187 ( 63.76%) 0.7985* F 3 s( 7.03%)p13.16( 92.57%)d 0.06( 0.40%) 0.0000 0.2648 -0.0134 0.0066 0.0000 0.0000 0.7649 -0.0016 0.5836 -0.0001 0.0000 0.0000 0.0523 -0.0355 0.0035 ---------------- non-Lewis ---------------------------------------------------- 18. (0.08425) BD*( 1)Cl 1- F 2 ( 63.76%) 0.7985*Cl 1 s( 6.81%)p13.53( 92.08%)d 0.16( 1.11%) 0.0000 0.0000 0.2509 -0.0716 -0.0001 0.0000 0.0000 0.0000 0.0000 0.6981 -0.0650 0.0000 -0.6544 0.0320 0.0000 0.0000 -0.0917 -0.0485 0.0187 ( 36.24%) -0.6020* F 2 s( 7.03%)p13.16( 92.57%)d 0.06( 0.40%) 0.0000 0.2648 -0.0134 0.0066 0.0000 0.0000 -0.7649 0.0016 0.5836 -0.0001 0.0000 0.0000 -0.0523 -0.0355 0.0035 19. (0.08425) BD*( 1)Cl 1- F 3 ( 63.76%) 0.7985*Cl 1 s( 6.81%)p13.53( 92.08%)d 0.16( 1.11%) 0.0000 0.0000 0.2509 -0.0716 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.6981 0.0650 0.0000 -0.6544 0.0320 0.0000 0.0000 0.0917 -0.0485 0.0187 ( 36.24%) -0.6020* F 3 s( 7.03%)p13.16( 92.57%)d 0.06( 0.40%) 0.0000 0.2648 -0.0134 0.0066 0.0000 0.0000 0.7649 -0.0016 0.5836 -0.0001 0.0000 0.0000 0.0523 -0.0355 0.0035 20. (0.01850) RY ( 1)Cl 1 s( 12.12%)p 0.28( 3.37%)d 6.97( 84.51%) 0.0000 0.0000 0.0206 0.3475 -0.0024 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0706 -0.1695 0.0000 0.0000 0.0000 0.6738 0.6254 21. (0.01179) RY ( 2)Cl 1 s( 0.00%)p 1.00( 33.50%)d 1.99( 66.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1589 0.5565 0.0000 0.0000 0.0000 0.0000 0.0000 0.8155 0.0000 0.0000 22. (0.00731) RY ( 3)Cl 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 23. (0.00467) RY ( 4)Cl 1 s( 0.00%)p 1.00( 6.23%)d15.06( 93.77%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0017 0.2495 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9684 0.0000 0.0000 0.0000 24. (0.00032) RY ( 5)Cl 1 s( 55.66%)p 0.18( 9.88%)d 0.62( 34.46%) 0.0000 0.0000 0.0133 0.7453 -0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0457 -0.3109 0.0000 0.0000 0.0000 -0.5755 0.1159 25. (0.00029) RY ( 6)Cl 1 s( 0.00%)p 1.00( 68.19%)d 0.47( 31.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0027 0.8258 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5640 0.0000 0.0000 26. (0.00000) RY ( 7)Cl 1 s( 15.60%)p 1.13( 17.63%)d 4.28( 66.77%) 27. (0.00000) RY ( 8)Cl 1 s( 81.93%)p 0.19( 15.45%)d 0.03( 2.62%) 28. (0.00000) RY ( 9)Cl 1 s( 33.79%)p 1.63( 55.12%)d 0.33( 11.09%) 29. (0.00000) RY (10)Cl 1 s( 0.00%)p 1.00( 93.78%)d 0.07( 6.22%) 30. (0.00075) RY ( 1) F 2 s( 49.00%)p 0.86( 42.16%)d 0.18( 8.85%) 0.0000 -0.0015 0.6528 0.2525 0.0000 0.0000 -0.0111 0.1954 -0.0061 0.6190 0.0000 0.0000 -0.1508 0.1752 0.1872 31. (0.00041) RY ( 2) F 2 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 0.0000 0.0000 0.0000 0.0000 0.0346 0.3646 0.0000 0.0000 0.0000 0.0000 0.7088 -0.6029 0.0000 0.0000 0.0000 32. (0.00020) RY ( 3) F 2 s( 14.50%)p 3.62( 52.46%)d 2.28( 33.04%) 0.0000 0.0050 -0.2528 0.2848 0.0000 0.0000 0.0101 0.6948 0.0165 0.2036 0.0000 0.0000 0.3307 -0.2557 -0.3945 33. (0.00003) RY ( 4) F 2 s( 40.30%)p 0.44( 17.62%)d 1.04( 42.08%) 34. (0.00003) RY ( 5) F 2 s( 0.00%)p 1.00( 51.65%)d 0.94( 48.35%) 35. (0.00001) RY ( 6) F 2 s( 5.30%)p 5.91( 31.29%)d11.97( 63.41%) 36. (0.00000) RY ( 7) F 2 s( 45.43%)p 0.18( 8.38%)d 1.02( 46.18%) 37. (0.00000) RY ( 8) F 2 s( 39.17%)p 0.16( 6.37%)d 1.39( 54.46%) 38. (0.00000) RY ( 9) F 2 s( 6.31%)p 6.70( 42.29%)d 8.14( 51.40%) 39. (0.00000) RY (10) F 2 s( 0.00%)p 1.00( 35.08%)d 1.85( 64.92%) 40. (0.00075) RY ( 1) F 3 s( 49.00%)p 0.86( 42.16%)d 0.18( 8.85%) 0.0000 -0.0015 0.6528 0.2525 0.0000 0.0000 0.0111 -0.1954 -0.0061 0.6190 0.0000 0.0000 0.1508 0.1752 0.1872 41. (0.00041) RY ( 2) F 3 s( 0.00%)p 1.00( 13.41%)d 6.46( 86.59%) 0.0000 0.0000 0.0000 0.0000 -0.0346 -0.3646 0.0000 0.0000 0.0000 0.0000 0.7088 0.6029 0.0000 0.0000 0.0000 42. (0.00020) RY ( 3) F 3 s( 14.50%)p 3.62( 52.46%)d 2.28( 33.04%) 0.0000 0.0050 -0.2528 0.2848 0.0000 0.0000 -0.0101 -0.6948 0.0165 0.2036 0.0000 0.0000 -0.3307 -0.2557 -0.3945 43. (0.00003) RY ( 4) F 3 s( 40.30%)p 0.44( 17.62%)d 1.04( 42.08%) 44. (0.00003) RY ( 5) F 3 s( 0.00%)p 1.00( 51.65%)d 0.94( 48.35%) 45. (0.00001) RY ( 6) F 3 s( 5.30%)p 5.91( 31.29%)d11.97( 63.41%) 46. (0.00000) RY ( 7) F 3 s( 45.43%)p 0.18( 8.38%)d 1.02( 46.18%) 47. (0.00000) RY ( 8) F 3 s( 39.17%)p 0.16( 6.37%)d 1.39( 54.46%) 48. (0.00000) RY ( 9) F 3 s( 6.31%)p 6.70( 42.29%)d 8.14( 51.40%) 49. (0.00000) RY (10) F 3 s( 0.00%)p 1.00( 35.08%)d 1.85( 64.92%) 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 =============================================================================== 9. LP ( 2)Cl 1 -- -- 91.3 180.0 -- -- -- -- 11. LP ( 2) F 2 -- -- 89.8 180.2 -- -- -- -- 12. LP ( 3) F 2 -- -- 37.6 90.0 -- -- -- -- 14. LP ( 2) F 3 -- -- 89.8 179.8 -- -- -- -- 15. LP ( 3) F 3 -- -- 37.6 270.0 -- -- -- -- 16. BD ( 1)Cl 1- F 2 128.4 90.0 132.0 90.0 3.6 52.7 270.0 1.1 17. BD ( 1)Cl 1- F 3 128.4 270.0 132.0 270.0 3.6 52.7 90.0 1.1 SECOND ORDER PERTURBATION THEORY ANALYSIS OF FOCK MATRIX IN NBO BASIS Threshold for printing: 0.50 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 9. LP ( 2)Cl 1 31. RY ( 2) F 2 0.53 2.17 0.030 9. LP ( 2)Cl 1 41. RY ( 2) F 3 0.53 2.17 0.030 11. LP ( 2) F 2 22. RY ( 3)Cl 1 2.78 1.24 0.052 11. LP ( 2) F 2 23. RY ( 4)Cl 1 1.79 1.18 0.041 12. LP ( 3) F 2 19. BD*( 1)Cl 1- F 3 14.62 0.39 0.067 12. LP ( 3) F 2 20. RY ( 1)Cl 1 4.58 1.21 0.066 14. LP ( 2) F 3 22. RY ( 3)Cl 1 2.78 1.24 0.052 14. LP ( 2) F 3 23. RY ( 4)Cl 1 1.79 1.18 0.041 15. LP ( 3) F 3 18. BD*( 1)Cl 1- F 2 14.62 0.39 0.067 15. LP ( 3) F 3 20. RY ( 1)Cl 1 4.58 1.21 0.066 16. BD ( 1)Cl 1- F 2 19. BD*( 1)Cl 1- F 3 1.44 0.72 0.029 17. BD ( 1)Cl 1- F 3 18. BD*( 1)Cl 1- F 2 1.44 0.72 0.029 NATURAL BOND ORBITALS (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) =============================================================================== Molecular unit 1 (F2Cl) ------ Lewis -------------------------------------- 1. CR ( 1)Cl 1 2.00000 -102.08302 2. CR ( 2)Cl 1 1.99999 -10.03163 3. CR ( 3)Cl 1 2.00000 -7.75081 4. CR ( 4)Cl 1 1.99998 -7.77258 5. CR ( 5)Cl 1 1.99999 -7.76785 6. CR ( 1) F 2 2.00000 -25.10198 7. CR ( 1) F 3 2.00000 -25.10198 8. LP ( 1)Cl 1 1.99983 -1.14888 9. LP ( 2)Cl 1 1.99921 -0.73993 31(v),41(v) 10. LP ( 1) F 2 1.99963 -1.40094 11. LP ( 2) F 2 1.99397 -0.76945 22(v),23(v) 12. LP ( 3) F 2 1.90382 -0.77059 19(v),20(v) 13. LP ( 1) F 3 1.99963 -1.40094 14. LP ( 2) F 3 1.99397 -0.76945 22(v),23(v) 15. LP ( 3) F 3 1.90382 -0.77059 18(v),20(v) 16. BD ( 1)Cl 1- F 2 1.99595 -1.10362 19(g) 17. BD ( 1)Cl 1- F 3 1.99595 -1.10362 18(g) ------ non-Lewis ---------------------------------- 18. BD*( 1)Cl 1- F 2 0.08425 -0.38239 19. BD*( 1)Cl 1- F 3 0.08425 -0.38239 20. RY ( 1)Cl 1 0.01850 0.43769 21. RY ( 2)Cl 1 0.01179 0.38794 22. RY ( 3)Cl 1 0.00731 0.47329 23. RY ( 4)Cl 1 0.00467 0.41064 24. RY ( 5)Cl 1 0.00032 0.46212 25. RY ( 6)Cl 1 0.00029 0.42425 26. RY ( 7)Cl 1 0.00000 0.64879 27. RY ( 8)Cl 1 0.00000 3.17366 28. RY ( 9)Cl 1 0.00000 0.54060 29. RY (10)Cl 1 0.00000 0.17789 30. RY ( 1) F 2 0.00075 1.37549 31. RY ( 2) F 2 0.00041 1.42855 32. RY ( 3) F 2 0.00020 1.66895 33. RY ( 4) F 2 0.00003 1.36499 34. RY ( 5) F 2 0.00003 1.20389 35. RY ( 6) F 2 0.00001 1.49884 36. RY ( 7) F 2 0.00000 2.12452 37. RY ( 8) F 2 0.00000 2.27882 38. RY ( 9) F 2 0.00000 1.34232 39. RY (10) F 2 0.00000 1.29897 40. RY ( 1) F 3 0.00075 1.37549 41. RY ( 2) F 3 0.00041 1.42855 42. RY ( 3) F 3 0.00020 1.66895 43. RY ( 4) F 3 0.00003 1.36499 44. RY ( 5) F 3 0.00003 1.20389 45. RY ( 6) F 3 0.00001 1.49884 46. RY ( 7) F 3 0.00000 2.12452 47. RY ( 8) F 3 0.00000 2.27882 48. RY ( 9) F 3 0.00000 1.34232 49. RY (10) F 3 0.00000 1.29897 ------------------------------- Total Lewis 33.78576 ( 99.3699%) Valence non-Lewis 0.16849 ( 0.4956%) Rydberg non-Lewis 0.04575 ( 0.1346%) ------------------------------- Total unit 1 34.00000 (100.0000%) Charge unit 1 1.00000 $CHOOSE LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END $END NATURAL RESONANCE THEORY ANALYSIS: Maximum reference structures : 20 Maximum resonance structures : 300 Memory requirements : 772026 words of 99980699 available 1 candidate reference structure(s) calculated by SR LEWIS Initial loops searched 1 bonding pattern(s); 1 was retained Delocalization list threshold set to 1.00 kcal/mol for reference 1 Reference 1: rho*=0.21424, f(w)=0.84374 converged after 16 iterations fractional accuracy f(w) non-Lewis ------------------------------------- Ref Wgt density d(0) all NBOs val+core valence ---------------------------------------------------------------------------- 1 1.00000 0.21424 0.02609 0.84374 0.91160 0.91160 TOPO matrix for the leading resonance structure: Atom 1 2 3 ---- --- --- --- 1. Cl 2 1 1 2. F 1 3 0 3. F 1 0 3 Resonance RS Weight(%) Added(Removed) --------------------------------------------------------------------------- 1* 90.81 2 4.60 Cl 1- F 2, (Cl 1- F 3), ( F 2), F 3 3 4.60 (Cl 1- F 2), Cl 1- F 3, F 2, ( F 3) 4-5 0.00 --------------------------------------------------------------------------- 100.00 * Total * [* = reference structure] Natural Bond Order: (total/covalent/ionic) Atom 1 2 3 ---- ------ ------ ------ 1. Cl t 2.0000 1.0000 1.0000 c --- 0.6936 0.6936 i --- 0.3064 0.3064 2. F t 1.0000 3.0000 0.0000 c 0.6936 --- 0.0000 i 0.3064 --- 0.0000 3. F t 1.0000 0.0000 3.0000 c 0.6936 0.0000 --- i 0.3064 0.0000 --- Natural Atomic Valencies: Co- Electro- Atom Valency Valency Valency ---- ------- ------- ------- 1. Cl 2.0000 1.3871 0.6129 2. F 1.0000 0.6936 0.3064 3. F 1.0000 0.6936 0.3064 $NRTSTR STR ! Wgt = 90.81% LONE 1 2 2 3 3 3 END BOND S 1 2 S 1 3 END END $END Maximum scratch memory used by NBO was 1104115 words (8.42 MB) Maximum scratch memory used by G09NBO was 20555 words (0.16 MB) Read Unf file /scratch/webmo-13362/324203/Gau-13345.EUF: Label Gaussian matrix elements IVers= 1 NLab= 2 Version=EM64L-G09RevD.01 Title ClF2+ Singlet NAtoms= 3 NBasis= 49 NBsUse= 49 ICharg= 1 Multip= 1 NE= 34 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= 3 LenBuf= 4000 N= 3 0 0 0 0 Recovered energy= -659.286919783 dipole= 0.000000000000 0.000000000000 0.000000000000 1\1\GINC-COMPUTE-0-5\SP\RB3LYP\6-31G(d)\Cl1F2(1+)\ZDANOVSKAIA\23-Jan-2 019\0\\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBO6Read) Geom=Connectiv ity\\ClF2+ Singlet\\1,1\Cl\F,1,1.588186296\F,1,1.588186296,2,103.11208 52\\Version=EM64L-G09RevD.01\State=1-A1\HF=-659.2869198\RMSD=9.378e-09 \Dipole=-0.6117298,0.,-0.4856157\Quadrupole=0.7301674,-1.4441152,0.713 9478,0.,0.0348165,0.\PG=C02V [C2(Cl1),SGV(F2)]\\@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 0 minutes 1.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 23 08:07:03 2019.