Entering Link 1 = C:\G09W\l1.exe PID= 2916. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 07-Feb-2011 ****************************************** %chk=F:\new mini project\ClF3\clf_MO.chk ---------------------------------------------- # b3lyp/6-31g pop=(nbo,full) geom=connectivity ---------------------------------------------- 1/38=1,57=2/1; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1,7; 99/5=1,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0.42023 0. F 1.86386 0.28948 0. F 0. -1.37268 0. F -1.86386 0.28944 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.420227 0.000000 2 9 0 1.863861 0.289478 0.000000 3 9 0 -0.000002 -1.372677 0.000000 4 9 0 -1.863859 0.289438 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.868442 0.000000 3 F 1.792904 2.497348 0.000000 4 F 1.868442 3.727720 2.497316 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.420227 0.000000 2 9 0 1.863861 0.289478 0.000000 3 9 0 -0.000002 -1.372677 0.000000 4 9 0 -1.863859 0.289438 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1921584 3.8286302 2.8527554 Standard basis: 6-31G (6D, 7F) There are 31 symmetry adapted basis functions of A' symmetry. There are 9 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 40 basis functions, 112 primitive gaussians, 40 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 177.6487915891 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 40 RedAO= T NBF= 31 9 NBsUse= 40 1.00D-06 NBFU= 31 9 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1248641. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 5 forward-backward iterations EnCoef did 100 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -759.370277778 A.U. after 19 cycles Convg = 0.5073D-08 -V/T = 2.0028 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.77350 -24.78116 -24.69880 -24.69874 -9.69347 Alpha occ. eigenvalues -- -7.45598 -7.45590 -7.43927 -1.24931 -1.15973 Alpha occ. eigenvalues -- -1.15458 -0.93056 -0.57890 -0.57217 -0.52419 Alpha occ. eigenvalues -- -0.46283 -0.43975 -0.40243 -0.39858 -0.39121 Alpha occ. eigenvalues -- -0.37646 -0.36390 Alpha virt. eigenvalues -- -0.23024 -0.15509 0.31630 0.36940 0.38466 Alpha virt. eigenvalues -- 0.43154 1.00270 1.13981 1.15027 1.17791 Alpha virt. eigenvalues -- 1.22727 1.23770 1.26321 1.27055 1.36325 Alpha virt. eigenvalues -- 1.46389 1.63211 1.89214 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.77350 -24.78116 -24.69880 -24.69874 -9.69347 1 1 Cl 1S 0.99650 -0.00002 0.00000 -0.00001 -0.28583 2 2S 0.01272 -0.00019 0.00000 -0.00019 1.02771 3 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 4 2PY -0.00009 0.00006 0.00000 0.00000 -0.01095 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00434 -0.00106 -0.00001 -0.00098 0.03714 7 3PX 0.00000 0.00000 -0.00018 0.00000 0.00000 8 3PY 0.00012 -0.00015 0.00000 0.00007 -0.00141 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00234 0.00299 0.00003 0.00272 -0.01408 11 4PX 0.00000 0.00000 0.00405 -0.00005 0.00000 12 4PY -0.00022 -0.00211 -0.00001 -0.00075 0.00139 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 2 F 1S 0.00000 0.00010 0.71184 0.69508 -0.00001 15 2S 0.00003 0.00020 0.01885 0.01775 -0.00011 16 2PX 0.00007 -0.00002 -0.00075 -0.00056 -0.00029 17 2PY -0.00001 0.00002 0.00009 0.00002 0.00007 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.00024 -0.00064 -0.00745 -0.00553 0.00123 20 3PX -0.00007 0.00033 0.00158 0.00073 0.00038 21 3PY 0.00004 0.00009 -0.00021 0.00006 -0.00023 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 F 1S 0.00000 0.99492 0.00000 -0.00010 -0.00001 24 2S 0.00004 0.02587 0.00000 0.00028 -0.00020 25 2PX 0.00000 0.00000 0.00001 0.00000 0.00000 26 2PY -0.00008 0.00104 0.00000 0.00002 0.00029 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00032 -0.00919 -0.00001 -0.00094 0.00168 29 3PX 0.00000 0.00000 -0.00034 0.00000 0.00000 30 3PY 0.00010 -0.00168 0.00000 -0.00041 -0.00054 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4 F 1S 0.00000 0.00010 -0.69510 0.71182 -0.00001 33 2S 0.00003 0.00020 -0.01842 0.01819 -0.00011 34 2PX -0.00007 0.00002 -0.00074 0.00058 0.00029 35 2PY -0.00001 0.00002 -0.00009 0.00002 0.00007 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3S -0.00024 -0.00064 0.00732 -0.00571 0.00123 38 3PX 0.00007 -0.00033 0.00157 -0.00077 -0.00038 39 3PY 0.00004 0.00009 0.00022 0.00006 -0.00023 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.45598 -7.45590 -7.43927 -1.24931 -1.15973 1 1 Cl 1S 0.00000 -0.00324 0.00000 0.02716 0.02134 2 2S 0.00000 0.01190 0.00000 -0.11842 -0.09393 3 2PX 0.99086 -0.00030 0.00000 0.00000 -0.00001 4 2PY 0.00030 0.99085 0.00000 0.03951 -0.00887 5 2PZ 0.00000 0.00000 0.99146 0.00000 0.00000 6 3S 0.00000 -0.00040 0.00000 0.24682 0.19381 7 3PX 0.02924 -0.00001 0.00000 0.00000 0.00002 8 3PY 0.00001 0.02901 0.00000 -0.09118 0.01833 9 3PZ 0.00000 0.00000 0.02714 0.00000 0.00000 10 4S 0.00000 -0.00036 0.00000 0.03925 0.04836 11 4PX -0.00788 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 -0.00784 0.00000 0.00868 0.00033 13 4PZ 0.00000 0.00000 -0.00745 0.00000 0.00000 14 2 F 1S 0.00002 0.00000 0.00000 -0.04231 -0.15000 15 2S 0.00031 -0.00006 0.00000 0.08851 0.31925 16 2PX -0.00040 0.00004 0.00000 -0.02098 -0.03934 17 2PY 0.00001 -0.00009 0.00000 -0.00131 0.00430 18 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 19 3S 0.00061 0.00006 0.00000 0.09808 0.35518 20 3PX 0.00167 -0.00017 0.00000 -0.01504 -0.03683 21 3PY -0.00006 0.00053 0.00000 -0.00301 0.00451 22 3PZ 0.00000 0.00000 0.00046 0.00000 0.00000 23 3 F 1S 0.00000 -0.00002 0.00000 -0.21046 0.09051 24 2S 0.00000 -0.00031 0.00000 0.45073 -0.19735 25 2PX -0.00011 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 -0.00029 0.00000 0.07211 -0.00727 27 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 28 3S 0.00000 -0.00040 0.00000 0.49421 -0.21826 29 3PX 0.00056 0.00000 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00191 0.00000 0.06128 -0.01434 31 3PZ 0.00000 0.00000 0.00043 0.00000 0.00000 32 4 F 1S -0.00002 0.00000 0.00000 -0.04231 -0.14995 33 2S -0.00031 -0.00006 0.00000 0.08851 0.31915 34 2PX -0.00040 -0.00004 0.00000 0.02099 0.03933 35 2PY -0.00001 -0.00009 0.00000 -0.00131 0.00430 36 2PZ 0.00000 0.00000 -0.00007 0.00000 0.00000 37 3S -0.00061 0.00006 0.00000 0.09808 0.35508 38 3PX 0.00167 0.00017 0.00000 0.01504 0.03682 39 3PY 0.00006 0.00053 0.00000 -0.00301 0.00451 40 3PZ 0.00000 0.00000 0.00046 0.00000 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -1.15458 -0.93056 -0.57890 -0.57217 -0.52419 1 1 Cl 1S 0.00000 0.07987 0.01268 0.00000 0.00000 2 2S -0.00001 -0.35023 -0.05924 0.00000 0.00000 3 2PX 0.04911 0.00000 -0.00001 -0.21395 0.00000 4 2PY 0.00000 0.00611 -0.21237 0.00001 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.22224 6 3S 0.00003 0.76390 0.11477 -0.00001 0.00000 7 3PX -0.11293 0.00000 0.00004 0.55960 0.00000 8 3PY 0.00000 -0.02157 0.55128 -0.00004 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.57893 10 4S 0.00001 0.21730 0.09594 -0.00001 0.00000 11 4PX -0.00925 0.00000 0.00001 0.14246 0.00000 12 4PY 0.00000 0.01300 0.15229 -0.00001 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.24951 14 2 F 1S 0.16532 0.07076 0.00399 0.04547 0.00000 15 2S -0.35391 -0.15547 -0.01007 -0.10601 0.00000 16 2PX 0.04167 -0.04970 -0.01457 -0.27505 0.00000 17 2PY -0.00336 0.00356 0.08203 0.01239 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.13308 19 3S -0.38991 -0.18924 -0.01313 -0.14485 0.00000 20 3PX 0.03373 -0.02397 -0.01155 -0.18221 0.00000 21 3PY -0.00236 0.00146 0.05471 0.00278 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.08768 23 3 F 1S 0.00001 0.06798 -0.04704 0.00000 0.00000 24 2S -0.00003 -0.15463 0.11565 -0.00001 0.00000 25 2PX -0.00712 0.00000 0.00001 0.17322 0.00000 26 2PY 0.00000 0.07840 -0.42035 0.00003 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.36289 28 3S -0.00003 -0.17880 0.14057 -0.00001 0.00000 29 3PX -0.00741 0.00000 0.00001 0.11687 0.00000 30 3PY 0.00000 0.04489 -0.28659 0.00002 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.24439 32 4 F 1S -0.16536 0.07076 0.00399 -0.04547 0.00000 33 2S 0.35400 -0.15547 -0.01006 0.10602 0.00000 34 2PX 0.04168 0.04970 0.01452 -0.27505 0.00000 35 2PY 0.00336 0.00356 0.08203 -0.01241 0.00000 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.13308 37 3S 0.39000 -0.18924 -0.01311 0.14485 0.00000 38 3PX 0.03374 0.02397 0.01152 -0.18221 0.00000 39 3PY 0.00237 0.00146 0.05471 -0.00280 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.08768 16 17 18 19 20 O O O O O Eigenvalues -- -0.46283 -0.43975 -0.40243 -0.39858 -0.39121 1 1 Cl 1S 0.00000 0.00000 0.00079 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00307 0.00000 0.00000 3 2PX 0.05124 0.00000 0.00000 0.00000 -0.00808 4 2PY 0.00000 0.00000 -0.02972 0.00000 0.00000 5 2PZ 0.00000 0.12993 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00934 0.00000 0.00000 7 3PX -0.14114 0.00000 0.00000 0.00000 0.02892 8 3PY 0.00000 0.00000 0.07047 0.00000 0.00001 9 3PZ 0.00000 -0.34744 0.00000 -0.00001 0.00000 10 4S 0.00000 0.00000 -0.00489 0.00000 0.00000 11 4PX -0.00518 0.00000 0.00000 0.00000 -0.04438 12 4PY 0.00000 0.00000 0.13171 0.00000 0.00001 13 4PZ 0.00000 -0.13736 0.00000 0.00000 0.00000 14 2 F 1S -0.00548 0.00000 -0.00465 0.00000 -0.00058 15 2S 0.01124 0.00000 0.01302 0.00000 -0.00192 16 2PX 0.10662 0.00000 0.20659 0.00000 -0.07268 17 2PY -0.14011 0.00000 0.37979 0.00000 -0.44691 18 2PZ 0.00000 -0.19705 0.00000 0.47096 0.00000 19 3S 0.01802 0.00000 0.00955 0.00000 0.01588 20 3PX 0.07354 0.00000 0.15476 0.00000 -0.06201 21 3PY -0.11559 0.00000 0.26260 0.00000 -0.31995 22 3PZ 0.00000 -0.13538 0.00000 0.34229 0.00000 23 3 F 1S 0.00000 0.00000 -0.00635 0.00000 0.00000 24 2S 0.00000 0.00000 0.00990 0.00000 0.00000 25 2PX 0.61310 0.00000 0.00001 0.00000 -0.22893 26 2PY 0.00000 0.00000 0.25780 0.00000 0.00002 27 2PZ 0.00000 0.55744 0.00000 0.00001 0.00000 28 3S 0.00000 0.00000 0.05845 0.00000 0.00000 29 3PX 0.42820 0.00000 0.00001 0.00000 -0.12624 30 3PY 0.00000 0.00000 0.20620 0.00000 0.00002 31 3PZ 0.00000 0.38761 0.00000 0.00001 0.00000 32 4 F 1S 0.00548 0.00000 -0.00465 0.00000 0.00058 33 2S -0.01124 0.00000 0.01302 0.00000 0.00193 34 2PX 0.10661 0.00000 -0.20660 0.00000 -0.07273 35 2PY 0.14012 0.00000 0.37971 0.00000 0.44697 36 2PZ 0.00000 -0.19704 0.00000 -0.47096 0.00000 37 3S -0.01802 0.00000 0.00956 0.00000 -0.01588 38 3PX 0.07354 0.00000 -0.15476 0.00000 -0.06205 39 3PY 0.11559 0.00000 0.26254 0.00000 0.31998 40 3PZ 0.00000 -0.13537 0.00000 -0.34229 0.00000 21 22 23 24 25 O O V V V Eigenvalues -- -0.37646 -0.36390 -0.23024 -0.15509 0.31630 1 1 Cl 1S 0.02024 0.00000 -0.02189 0.00000 -0.06301 2 2S -0.09045 0.00000 0.08802 0.00000 0.07738 3 2PX 0.00000 0.00000 0.00000 -0.25477 0.00000 4 2PY -0.05499 0.00000 -0.23033 0.00000 0.16557 5 2PZ 0.00000 -0.17332 0.00000 0.00000 0.00000 6 3S 0.20801 0.00000 -0.26588 0.00000 -1.42197 7 3PX 0.00000 0.00000 -0.00001 0.72269 0.00000 8 3PY 0.15133 0.00000 0.64018 0.00001 -0.63593 9 3PZ 0.00000 0.47919 0.00000 0.00000 0.00000 10 4S 0.12569 0.00000 -0.05452 0.00000 1.72249 11 4PX 0.00000 0.00000 0.00000 0.32431 0.00000 12 4PY 0.03554 0.00000 0.32664 0.00001 0.63552 13 4PZ 0.00000 0.13660 0.00000 0.00000 0.00000 14 2 F 1S -0.00520 0.00000 -0.00367 0.02922 0.02098 15 2S 0.02096 0.00000 0.00736 -0.06957 -0.04317 16 2PX 0.39868 0.00000 -0.12932 0.38695 -0.00244 17 2PY -0.23597 0.00000 -0.13769 -0.04713 -0.03866 18 2PZ 0.00000 -0.41270 0.00000 0.00000 0.00000 19 3S -0.01271 0.00000 0.02203 -0.15321 -0.18754 20 3PX 0.31020 0.00000 -0.09928 0.31357 0.14852 21 3PY -0.17049 0.00000 -0.11139 -0.03160 -0.05337 22 3PZ 0.00000 -0.29489 0.00000 0.00000 0.00000 23 3 F 1S 0.00012 0.00000 -0.03077 0.00000 0.01617 24 2S -0.00297 0.00000 0.06315 0.00000 -0.07049 25 2PX 0.00000 0.00000 0.00001 -0.08271 0.00000 26 2PY -0.00100 0.00000 0.47006 0.00001 -0.08058 27 2PZ 0.00000 -0.14558 0.00000 0.00000 0.00000 28 3S 0.00329 0.00000 0.19203 0.00000 -0.00448 29 3PX 0.00000 0.00000 0.00000 -0.07121 0.00000 30 3PY 0.00520 0.00000 0.38628 0.00001 -0.06854 31 3PZ 0.00000 -0.10322 0.00000 0.00000 0.00000 32 4 F 1S -0.00520 0.00000 -0.00367 -0.02922 0.02098 33 2S 0.02096 0.00000 0.00736 0.06957 -0.04317 34 2PX -0.39867 0.00000 0.12931 0.38696 0.00244 35 2PY -0.23599 0.00000 -0.13768 0.04714 -0.03866 36 2PZ 0.00000 -0.41272 0.00000 0.00000 0.00000 37 3S -0.01271 0.00000 0.02203 0.15321 -0.18754 38 3PX -0.31019 0.00000 0.09927 0.31357 -0.14851 39 3PY -0.17050 0.00000 -0.11138 0.03161 -0.05337 40 3PZ 0.00000 -0.29489 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.36940 0.38466 0.43154 1.00270 1.13981 1 1 Cl 1S 0.00000 -0.03999 0.00000 0.00000 0.00000 2 2S 0.00000 0.00723 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.23821 0.00599 0.00000 4 2PY 0.00000 -0.20071 0.00000 0.00000 0.00000 5 2PZ 0.27664 0.00000 0.00000 0.00000 -0.01033 6 3S 0.00000 -1.04792 0.00001 0.00000 0.00000 7 3PX 0.00000 -0.00001 -1.05358 0.00464 0.00000 8 3PY 0.00000 0.85971 -0.00001 0.00000 0.00000 9 3PZ -1.10350 0.00000 0.00000 0.00000 0.06592 10 4S 0.00000 1.55622 -0.00002 0.00000 0.00000 11 4PX 0.00000 0.00001 1.91684 -0.24664 0.00000 12 4PY 0.00000 -1.48477 0.00003 0.00000 0.00000 13 4PZ 1.31005 0.00000 0.00000 0.00000 -0.22448 14 2 F 1S 0.00000 0.02189 0.04552 -0.00193 0.00000 15 2S 0.00000 -0.04396 -0.09054 -0.02354 0.00000 16 2PX 0.00000 0.00886 -0.04710 0.10177 0.00000 17 2PY 0.00000 0.08942 -0.03309 0.46019 0.00000 18 2PZ -0.09490 0.00000 0.00000 0.00000 0.08327 19 3S 0.00000 -0.21114 -0.54665 0.10136 0.00000 20 3PX 0.00000 0.16798 0.31107 -0.14867 0.00000 21 3PY 0.00000 0.08301 -0.01580 -0.46012 0.00000 22 3PZ -0.07700 0.00000 0.00000 0.00000 -0.07197 23 3 F 1S 0.00000 0.04907 0.00000 0.00000 0.00000 24 2S 0.00000 -0.07611 0.00000 0.00001 0.00000 25 2PX 0.00000 0.00000 -0.10658 -0.66163 0.00000 26 2PY 0.00000 0.09325 0.00000 0.00001 0.00000 27 2PZ -0.09144 0.00000 0.00000 0.00000 -0.92663 28 3S 0.00000 -0.66559 0.00001 -0.00001 0.00000 29 3PX 0.00000 0.00000 -0.12790 0.72461 0.00000 30 3PY 0.00000 -0.37982 0.00001 -0.00001 0.00000 31 3PZ -0.08011 0.00000 0.00000 0.00000 1.08589 32 4 F 1S 0.00000 0.02189 -0.04552 0.00193 0.00000 33 2S 0.00000 -0.04395 0.09054 0.02355 0.00000 34 2PX 0.00000 -0.00886 -0.04710 0.10179 0.00000 35 2PY 0.00000 0.08942 0.03309 -0.46021 0.00000 36 2PZ -0.09490 0.00000 0.00000 0.00000 0.08302 37 3S 0.00000 -0.21114 0.54665 -0.10138 0.00000 38 3PX 0.00000 -0.16798 0.31107 -0.14868 0.00000 39 3PY 0.00000 0.08300 0.01581 0.46013 0.00000 40 3PZ -0.07700 0.00000 0.00000 0.00000 -0.07169 31 32 33 34 35 V V V V V Eigenvalues -- 1.15027 1.17791 1.22727 1.23770 1.26321 1 1 Cl 1S 0.00000 -0.00769 0.01367 0.00000 0.00647 2 2S 0.00000 0.03785 -0.06053 0.00000 -0.01060 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 -0.04943 0.01476 0.00000 0.05602 5 2PZ 0.00000 0.00000 0.00000 -0.02396 0.00000 6 3S 0.00000 -0.09184 0.17894 0.00000 0.14511 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00002 8 3PY 0.00000 0.19056 -0.06695 0.00000 -0.28759 9 3PZ -0.00001 0.00000 0.00000 0.14034 0.00000 10 4S 0.00000 -0.17925 0.18450 0.00000 -0.10875 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.23365 0.04507 0.00000 0.45730 13 4PZ 0.00004 0.00000 0.00000 -0.40002 0.00000 14 2 F 1S 0.00000 -0.00450 0.01918 0.00000 -0.02260 15 2S 0.00000 0.03065 -0.17765 0.00000 0.24220 16 2PX 0.00000 0.05997 -0.64464 0.00000 0.11269 17 2PY 0.00000 0.41323 0.15411 0.00000 0.47704 18 2PZ 0.66667 0.00000 0.00000 -0.65786 0.00000 19 3S 0.00000 0.00024 0.13161 0.00000 -0.20775 20 3PX 0.00000 -0.09182 0.76966 0.00000 -0.14733 21 3PY 0.00000 -0.47923 -0.18324 0.00000 -0.59831 22 3PZ -0.74107 0.00000 0.00000 0.79487 0.00000 23 3 F 1S 0.00000 -0.03180 0.00308 0.00000 0.03825 24 2S 0.00000 0.25783 -0.01794 0.00000 -0.50091 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00002 26 2PY 0.00000 -0.70873 0.04931 0.00000 0.49498 27 2PZ 0.00017 0.00000 0.00000 -0.11051 0.00000 28 3S 0.00000 -0.10922 -0.00087 0.00000 0.62578 29 3PX 0.00000 0.00000 0.00000 0.00000 -0.00002 30 3PY 0.00000 0.92302 -0.08497 0.00000 -0.54768 31 3PZ -0.00021 0.00000 0.00000 0.17105 0.00000 32 4 F 1S 0.00000 -0.00449 0.01917 0.00000 -0.02260 33 2S 0.00000 0.03064 -0.17764 0.00000 0.24225 34 2PX 0.00000 -0.05998 0.64462 0.00000 -0.11276 35 2PY 0.00000 0.41320 0.15412 0.00000 0.47697 36 2PZ -0.66669 0.00000 0.00000 -0.65786 0.00000 37 3S 0.00000 0.00025 0.13160 0.00000 -0.20779 38 3PX 0.00000 0.09183 -0.76964 0.00000 0.14742 39 3PY 0.00000 -0.47920 -0.18325 0.00000 -0.59824 40 3PZ 0.74109 0.00000 0.00000 0.79487 0.00000 36 37 38 39 40 V V V V V Eigenvalues -- 1.27055 1.36325 1.46389 1.63211 1.89214 1 1 Cl 1S 0.00000 0.00000 0.00353 0.00594 0.00000 2 2S 0.00000 0.00000 0.02983 0.08496 0.00000 3 2PX -0.07919 -0.05453 0.00000 0.00000 0.04019 4 2PY 0.00000 0.00000 0.03255 -0.04349 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00001 -0.00001 0.19921 0.44069 0.00001 7 3PX 0.32764 0.26887 0.00002 0.00000 -0.02575 8 3PY 0.00002 0.00001 -0.14727 0.11939 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00001 0.00001 -0.44956 -1.21470 -0.00002 11 4PX -0.00073 -0.43054 -0.00004 0.00002 -1.21409 12 4PY -0.00004 0.00001 0.09450 0.61771 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 2 F 1S 0.03746 0.00555 0.07243 0.02732 0.05897 15 2S -0.39197 -0.11969 -0.94127 -0.47992 -1.11133 16 2PX -0.54007 -0.26211 0.17572 0.05267 0.29744 17 2PY 0.25228 -0.40904 0.13253 -0.04473 -0.06718 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S 0.34958 0.23480 0.99734 0.65474 1.56208 20 3PX 0.66693 0.26845 -0.27352 -0.20110 -0.66648 21 3PY -0.30032 0.51010 -0.17176 0.01824 0.11995 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 3 F 1S 0.00000 0.00000 -0.04257 0.08482 0.00000 24 2S 0.00004 -0.00006 0.50542 -1.42364 -0.00003 25 2PX 0.18839 -0.63413 -0.00005 0.00000 0.00788 26 2PY -0.00003 -0.00002 0.23976 -0.31219 -0.00001 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00005 0.00006 -0.43243 1.86700 0.00003 29 3PX -0.22670 0.84528 0.00007 0.00000 0.09841 30 3PY 0.00003 0.00002 -0.27747 0.69657 0.00002 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4 F 1S -0.03746 -0.00556 0.07243 0.02733 -0.05897 33 2S 0.39191 0.11981 -0.94125 -0.47996 1.11132 34 2PX -0.54006 -0.26211 -0.17575 -0.05267 0.29744 35 2PY -0.25237 0.40905 0.13258 -0.04475 0.06719 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3S -0.34953 -0.23493 0.99730 0.65480 -1.56206 38 3PX 0.66692 0.26845 0.27354 0.20112 -0.66647 39 3PY 0.30043 -0.51011 -0.17182 0.01828 -0.11996 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16573 2 2S -0.63378 2.42739 3 2PX 0.00000 0.00000 2.06535 4 2PY -0.00525 0.02441 0.00000 2.06516 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.15860 6 3S 0.12517 -0.60503 0.00000 -0.04839 0.00000 7 3PX 0.00000 0.00000 -0.20753 0.00000 0.00000 8 3PY 0.01347 -0.06208 0.00000 -0.20526 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.45991 10 4S 0.05914 -0.23355 0.00000 -0.04979 0.00000 11 4PX 0.00000 0.00000 -0.07730 0.00000 0.00000 12 4PY 0.00689 -0.03384 0.00000 -0.09115 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.20871 14 2 F 1S 0.00248 -0.01116 -0.00379 -0.00067 0.00000 15 2S -0.00567 0.02505 0.01239 0.00051 0.00000 16 2PX 0.00565 -0.02509 0.13310 -0.05143 0.00000 17 2PY -0.00626 0.02779 -0.01276 -0.03179 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.03257 19 3S -0.01175 0.04892 0.02647 0.00562 0.00000 20 3PX 0.00593 -0.02765 0.09312 -0.03958 0.00000 21 3PY -0.00463 0.02114 -0.00821 -0.01933 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.02897 23 3 F 1S 0.00207 -0.00959 0.00000 0.00301 0.00000 24 2S -0.00562 0.02498 0.00000 -0.01278 0.00000 25 2PX 0.00000 0.00000 -0.00851 0.00000 0.00000 26 2PY 0.00552 -0.02163 0.00000 0.16954 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.03389 28 3S -0.00883 0.03502 0.00000 -0.02363 0.00000 29 3PX 0.00000 0.00000 -0.00371 0.00000 0.00000 30 3PY 0.00364 -0.01257 0.00000 0.11833 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.02874 32 4 F 1S 0.00248 -0.01116 0.00379 -0.00067 0.00000 33 2S -0.00567 0.02505 -0.01239 0.00051 0.00000 34 2PX -0.00565 0.02509 0.13310 0.05144 0.00000 35 2PY -0.00626 0.02779 0.01276 -0.03179 0.00000 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.03257 37 3S -0.01175 0.04892 -0.02647 0.00562 0.00000 38 3PX -0.00593 0.02765 0.09312 0.03958 0.00000 39 3PY -0.00463 0.02114 0.00822 -0.01933 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.02897 6 7 8 9 10 6 3S 1.47990 7 3PX 0.00000 0.69503 8 3PY 0.11982 0.00000 0.68347 9 3PZ 0.00000 0.00000 0.00000 1.37249 10 4S 0.44325 0.00000 0.12839 0.00000 0.15269 11 4PX 0.00000 0.15996 0.00000 0.00000 0.00000 12 4PY 0.07659 0.00000 0.19464 0.00000 0.04318 13 4PZ 0.00000 0.00000 0.00000 0.51486 0.00000 14 2 F 1S 0.02637 0.01480 0.00143 0.00000 0.01626 15 2S -0.06350 -0.04198 -0.00065 0.00000 -0.02644 16 2PX 0.06482 -0.35158 0.13828 0.00000 0.06836 17 2PY -0.06578 0.02833 0.07278 0.00000 -0.04544 18 2PZ 0.00000 0.00000 0.00000 -0.10453 0.00000 19 3S -0.11106 -0.07817 -0.01367 0.00000 -0.04607 20 3PX 0.07099 -0.23580 0.10540 0.00000 0.05908 21 3PY -0.05098 0.01777 0.04641 0.00000 -0.03409 22 3PZ 0.00000 0.00000 0.00000 -0.08700 0.00000 23 3 F 1S 0.02209 0.00000 -0.01427 0.00000 0.01879 24 2S -0.06482 0.00000 0.04522 0.00000 -0.02940 25 2PX 0.00000 0.00917 0.00000 0.00000 0.00000 26 2PY 0.06049 0.00000 -0.44424 0.00000 -0.04440 27 2PZ 0.00000 0.00000 0.00000 -0.10671 0.00000 28 3S -0.07894 0.00000 0.07379 0.00000 -0.03291 29 3PX 0.00000 0.00433 0.00000 0.00000 0.00000 30 3PY 0.03347 0.00000 -0.29887 0.00000 -0.03276 31 3PZ 0.00000 0.00000 0.00000 -0.08528 0.00000 32 4 F 1S 0.02637 -0.01480 0.00143 0.00000 0.01626 33 2S -0.06350 0.04198 -0.00065 0.00000 -0.02644 34 2PX -0.06482 -0.35158 -0.13828 0.00000 -0.06836 35 2PY -0.06579 -0.02834 0.07278 0.00000 -0.04543 36 2PZ 0.00000 0.00000 0.00000 -0.10453 0.00000 37 3S -0.11105 0.07817 -0.01367 0.00000 -0.04607 38 3PX -0.07099 -0.23580 -0.10540 0.00000 -0.05908 39 3PY -0.05099 -0.01778 0.04640 0.00000 -0.03409 40 3PZ 0.00000 0.00000 0.00000 -0.08700 0.00000 11 12 13 14 15 11 4PX 0.04491 12 4PY 0.00000 0.08423 13 4PZ 0.00000 0.00000 0.19968 14 2 F 1S 0.01570 -0.00043 0.00000 2.09730 15 2S -0.02346 -0.00047 0.00000 -0.20095 0.54385 16 2PX -0.07379 0.07664 0.00000 -0.01381 0.04045 17 2PY 0.04472 0.10832 0.00000 0.00112 -0.00192 18 2PZ 0.00000 0.00000 0.00779 0.00000 0.00000 19 3S -0.03573 -0.00535 0.00000 -0.30229 0.60953 20 3PX -0.04781 0.05839 0.00000 0.00129 0.01528 21 3PY 0.03043 0.07369 0.00000 -0.00023 0.00019 22 3PZ 0.00000 0.00000 0.00037 0.00000 0.00000 23 3 F 1S 0.00000 -0.02201 0.00000 0.00001 0.00058 24 2S 0.00000 0.04119 0.00000 0.00043 -0.00030 25 2PX 0.06346 0.00000 0.00000 0.00697 -0.01703 26 2PY 0.00000 -0.05691 0.00000 0.00146 -0.00112 27 2PZ 0.00000 0.00000 -0.01182 0.00000 0.00000 28 3S 0.00000 0.06228 0.00000 -0.00244 0.00254 29 3PX 0.04020 0.00000 0.00000 0.00316 -0.00944 30 3PY 0.00000 -0.03041 0.00000 0.00063 -0.00093 31 3PZ 0.00000 0.00000 -0.01273 0.00000 0.00000 32 4 F 1S -0.01570 -0.00043 0.00000 -0.00022 0.00021 33 2S 0.02346 -0.00047 0.00000 0.00021 -0.00415 34 2PX -0.07379 -0.07665 0.00000 -0.01291 0.02248 35 2PY -0.04472 0.10832 0.00000 -0.00328 0.00143 36 2PZ 0.00000 0.00000 0.00779 0.00000 0.00000 37 3S 0.03573 -0.00535 0.00000 0.00316 -0.00414 38 3PX -0.04781 -0.05839 0.00000 -0.00916 0.01813 39 3PY -0.03044 0.07369 0.00000 -0.00185 0.00077 40 3PZ 0.00000 0.00000 0.00037 0.00000 0.00000 16 17 18 19 20 16 2PX 0.60068 17 2PY -0.00627 0.85242 18 2PZ 0.00000 0.00000 0.89734 19 3S 0.02968 -0.00765 0.00000 0.69137 20 3PX 0.44527 -0.00111 0.00000 0.00247 0.33212 21 3PY -0.00928 0.60741 0.00000 -0.00331 -0.00456 22 3PZ 0.00000 0.00000 0.64250 0.00000 0.00000 23 3 F 1S -0.00625 -0.01075 0.00000 -0.00288 -0.00375 24 2S 0.01033 0.02392 0.00000 0.00396 0.00696 25 2PX 0.06814 0.03718 0.00000 -0.02981 0.05497 26 2PY 0.10770 0.12761 0.00000 -0.00471 0.08348 27 2PZ 0.00000 0.00000 -0.00293 0.00000 0.00000 28 3S 0.03689 0.06146 0.00000 0.00697 0.02666 29 3PX 0.04476 -0.00420 0.00000 -0.01665 0.03555 30 3PY 0.09178 0.10717 0.00000 -0.00382 0.07072 31 3PZ 0.00000 0.00000 -0.00251 0.00000 0.00000 32 4 F 1S 0.01291 -0.00328 0.00000 0.00316 0.00916 33 2S -0.02248 0.00143 0.00000 -0.00414 -0.01813 34 2PX -0.22450 0.06228 0.00000 0.06777 -0.18978 35 2PY -0.06229 -0.02580 0.00000 0.03277 -0.06129 36 2PZ 0.00000 0.00000 0.01012 0.00000 0.00000 37 3S -0.06777 0.03277 0.00000 -0.00334 -0.05180 38 3PX -0.18978 0.06129 0.00000 0.05180 -0.15772 39 3PY -0.04957 -0.02957 0.00000 0.02326 -0.04760 40 3PZ 0.00000 0.00000 -0.00232 0.00000 0.00000 21 22 23 24 25 21 3PY 0.43358 22 3PZ 0.00000 0.46027 23 3 F 1S -0.00607 0.00000 2.09845 24 2S 0.01393 0.00000 -0.20600 0.56033 25 2PX 0.00577 0.00000 0.00000 0.00000 0.91672 26 2PY 0.08946 0.00000 0.01734 -0.04844 0.00000 27 2PZ 0.00000 -0.00143 0.00000 0.00000 0.00000 28 3S 0.03949 0.00000 -0.30409 0.62013 0.00000 29 3PX -0.01752 0.00000 0.00000 0.00000 0.62345 30 3PY 0.07479 0.00000 -0.00129 -0.01531 0.00000 31 3PZ 0.00000 -0.00121 0.00000 0.00000 0.00000 32 4 F 1S -0.00185 0.00000 0.00001 0.00043 -0.00697 33 2S 0.00077 0.00000 0.00058 -0.00030 0.01703 34 2PX 0.04956 0.00000 0.00625 -0.01034 0.06814 35 2PY -0.02957 0.00000 -0.01075 0.02392 -0.03718 36 2PZ 0.00000 -0.00232 0.00000 0.00000 0.00000 37 3S 0.02325 0.00000 -0.00288 0.00396 0.02981 38 3PX 0.04759 0.00000 0.00375 -0.00696 0.05497 39 3PY -0.02943 0.00000 -0.00607 0.01393 -0.00576 40 3PZ 0.00000 -0.00837 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 0.50912 27 2PZ 0.00000 0.92725 28 3S -0.04166 0.00000 0.69426 29 3PX 0.00000 0.00000 0.00000 0.42600 30 3PY 0.36332 0.00000 -0.00563 0.00000 0.26132 31 3PZ 0.00000 0.63957 0.00000 0.00000 0.00000 32 4 F 1S 0.00146 0.00000 -0.00244 -0.00316 0.00063 33 2S -0.00112 0.00000 0.00254 0.00944 -0.00093 34 2PX -0.10771 0.00000 -0.03689 0.04476 -0.09178 35 2PY 0.12761 0.00000 0.06145 0.00420 0.10716 36 2PZ 0.00000 -0.00293 0.00000 0.00000 0.00000 37 3S -0.00471 0.00000 0.00697 0.01665 -0.00382 38 3PX -0.08348 0.00000 -0.02666 0.03555 -0.07072 39 3PY 0.08945 0.00000 0.03948 0.01752 0.07478 40 3PZ 0.00000 -0.00143 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.44124 32 4 F 1S 0.00000 2.09730 33 2S 0.00000 -0.20095 0.54385 34 2PX 0.00000 0.01381 -0.04045 0.60068 35 2PY 0.00000 0.00112 -0.00192 0.00626 0.85242 36 2PZ -0.00251 0.00000 0.00000 0.00000 0.00000 37 3S 0.00000 -0.30229 0.60953 -0.02968 -0.00765 38 3PX 0.00000 -0.00129 -0.01528 0.44527 0.00110 39 3PY 0.00000 -0.00023 0.00019 0.00927 0.60741 40 3PZ -0.00121 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PZ 0.89734 37 3S 0.00000 0.69137 38 3PX 0.00000 -0.00247 0.33212 39 3PY 0.00000 -0.00331 0.00456 0.43358 40 3PZ 0.64250 0.00000 0.00000 0.00000 0.46027 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16573 2 2S -0.16934 2.42739 3 2PX 0.00000 0.00000 2.06535 4 2PY 0.00000 0.00000 0.00000 2.06516 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.15860 6 3S 0.00140 -0.20318 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.06754 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.06680 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.14967 10 4S 0.00201 -0.05971 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.00552 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00651 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01490 14 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 15 2S 0.00000 0.00000 0.00000 0.00000 0.00000 16 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 17 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 3S -0.00001 0.00042 0.00020 0.00000 0.00000 20 3PX -0.00002 0.00090 -0.00227 -0.00008 0.00000 21 3PY 0.00000 0.00005 -0.00002 -0.00007 0.00000 22 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 23 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00000 0.00000 25 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00000 0.00000 -0.00004 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00001 0.00042 0.00000 0.00023 0.00000 29 3PX 0.00000 0.00000 -0.00002 0.00000 0.00000 30 3PY 0.00002 -0.00054 0.00000 -0.00362 0.00000 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 32 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 35 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3S -0.00001 0.00042 0.00020 0.00000 0.00000 38 3PX -0.00002 0.00090 -0.00227 -0.00008 0.00000 39 3PY 0.00000 0.00005 -0.00002 -0.00007 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00010 6 7 8 9 10 6 3S 1.47990 7 3PX 0.00000 0.69503 8 3PY 0.00000 0.00000 0.68347 9 3PZ 0.00000 0.00000 0.00000 1.37249 10 4S 0.36607 0.00000 0.00000 0.00000 0.15269 11 4PX 0.00000 0.09987 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.12152 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.32144 0.00000 14 2 F 1S 0.00003 0.00006 0.00000 0.00000 0.00025 15 2S -0.00107 -0.00173 0.00000 0.00000 -0.00254 16 2PX -0.00151 0.01816 0.00057 0.00000 -0.00388 17 2PY -0.00011 0.00012 0.00050 0.00000 -0.00018 18 2PZ 0.00000 0.00000 0.00000 -0.00075 0.00000 19 3S -0.01046 -0.01208 0.00015 0.00000 -0.01108 20 3PX -0.01510 0.06899 0.00271 0.00000 -0.01706 21 3PY -0.00076 0.00046 0.00332 0.00000 -0.00069 22 3PZ 0.00000 0.00000 0.00000 -0.00638 0.00000 23 3 F 1S 0.00004 0.00000 0.00008 0.00000 0.00033 24 2S -0.00149 0.00000 -0.00247 0.00000 -0.00320 25 2PX 0.00000 0.00009 0.00000 0.00000 0.00000 26 2PY 0.00186 0.00000 0.02926 0.00000 -0.00276 27 2PZ 0.00000 0.00000 0.00000 -0.00107 0.00000 28 3S -0.00898 0.00000 -0.01339 0.00000 -0.00875 29 3PX 0.00000 0.00039 0.00000 0.00000 0.00000 30 3PY 0.00826 0.00000 0.09707 0.00000 -0.01006 31 3PZ 0.00000 0.00000 0.00000 -0.00763 0.00000 32 4 F 1S 0.00003 0.00006 0.00000 0.00000 0.00025 33 2S -0.00107 -0.00173 0.00000 0.00000 -0.00254 34 2PX -0.00151 0.01816 0.00057 0.00000 -0.00388 35 2PY -0.00011 0.00012 0.00050 0.00000 -0.00018 36 2PZ 0.00000 0.00000 0.00000 -0.00075 0.00000 37 3S -0.01046 -0.01208 0.00015 0.00000 -0.01108 38 3PX -0.01510 0.06899 0.00271 0.00000 -0.01706 39 3PY -0.00076 0.00046 0.00332 0.00000 -0.00069 40 3PZ 0.00000 0.00000 0.00000 -0.00638 0.00000 11 12 13 14 15 11 4PX 0.04491 12 4PY 0.00000 0.08423 13 4PZ 0.00000 0.00000 0.19968 14 2 F 1S 0.00063 0.00000 0.00000 2.09730 15 2S -0.00539 0.00001 0.00000 -0.04909 0.54385 16 2PX 0.00700 0.00074 0.00000 0.00000 0.00000 17 2PY 0.00043 0.00455 0.00000 0.00000 0.00000 18 2PZ 0.00000 0.00000 0.00033 0.00000 0.00000 19 3S -0.01634 0.00017 0.00000 -0.05188 0.46538 20 3PX 0.01589 0.00225 0.00000 0.00000 0.00000 21 3PY 0.00117 0.01579 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.00008 0.00000 0.00000 23 3 F 1S 0.00000 0.00098 0.00000 0.00000 0.00000 24 2S 0.00000 -0.01033 0.00000 0.00000 0.00000 25 2PX 0.00308 0.00000 0.00000 0.00000 0.00000 26 2PY 0.00000 0.00547 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 -0.00057 0.00000 0.00000 28 3S 0.00000 -0.03031 0.00000 0.00000 0.00000 29 3PX 0.00965 0.00000 0.00000 0.00000 -0.00005 30 3PY 0.00000 0.00980 0.00000 0.00000 0.00000 31 3PZ 0.00000 0.00000 -0.00306 0.00000 0.00000 32 4 F 1S 0.00063 0.00000 0.00000 0.00000 0.00000 33 2S -0.00539 0.00001 0.00000 0.00000 0.00000 34 2PX 0.00700 0.00074 0.00000 0.00000 0.00000 35 2PY 0.00043 0.00455 0.00000 0.00000 0.00000 36 2PZ 0.00000 0.00000 0.00033 0.00000 0.00000 37 3S -0.01634 0.00017 0.00000 0.00000 0.00000 38 3PX 0.01589 0.00225 0.00000 0.00000 0.00000 39 3PY 0.00117 0.01579 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00008 0.00000 0.00000 16 17 18 19 20 16 2PX 0.60068 17 2PY 0.00000 0.85242 18 2PZ 0.00000 0.00000 0.89734 19 3S 0.00000 0.00000 0.00000 0.69137 20 3PX 0.22242 0.00000 0.00000 0.00000 0.33212 21 3PY 0.00000 0.30341 0.00000 0.00000 0.00000 22 3PZ 0.00000 0.00000 0.32094 0.00000 0.00000 23 3 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 2S 0.00000 0.00000 0.00000 0.00001 -0.00003 25 2PX 0.00000 0.00000 0.00000 -0.00005 -0.00028 26 2PY 0.00000 0.00000 0.00000 -0.00001 -0.00044 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00007 -0.00010 0.00000 0.00013 -0.00104 29 3PX -0.00023 0.00002 0.00000 -0.00065 -0.00227 30 3PY -0.00048 -0.00041 0.00000 -0.00013 -0.00519 31 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3S 0.00000 0.00000 0.00000 0.00000 0.00003 38 3PX 0.00000 0.00000 0.00000 0.00003 0.00037 39 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3PY 0.43358 22 3PZ 0.00000 0.46027 23 3 F 1S 0.00000 0.00000 2.09845 24 2S -0.00006 0.00000 -0.05033 0.56033 25 2PX -0.00003 0.00000 0.00000 0.00000 0.91672 26 2PY -0.00035 0.00000 0.00000 0.00000 0.00000 27 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 3S -0.00138 0.00000 -0.05219 0.47348 0.00000 29 3PX 0.00129 0.00000 0.00000 0.00000 0.31142 30 3PY -0.00351 0.00000 0.00000 0.00000 0.00000 31 3PZ 0.00000 -0.00002 0.00000 0.00000 0.00000 32 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 0.00000 0.00000 34 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3S 0.00000 0.00000 0.00000 0.00001 -0.00005 38 3PX 0.00000 0.00000 0.00000 -0.00003 -0.00028 39 3PY 0.00000 0.00000 0.00000 -0.00006 -0.00003 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PY 0.50912 27 2PZ 0.00000 0.92725 28 3S 0.00000 0.00000 0.69426 29 3PX 0.00000 0.00000 0.00000 0.42600 30 3PY 0.18148 0.00000 0.00000 0.00000 0.26132 31 3PZ 0.00000 0.31948 0.00000 0.00000 0.00000 32 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 2S 0.00000 0.00000 0.00000 -0.00005 0.00000 34 2PX 0.00000 0.00000 -0.00007 -0.00023 -0.00048 35 2PY 0.00000 0.00000 -0.00010 0.00002 -0.00041 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3S -0.00001 0.00000 0.00013 -0.00065 -0.00013 38 3PX -0.00044 0.00000 -0.00104 -0.00227 -0.00519 39 3PY -0.00035 0.00000 -0.00138 0.00129 -0.00351 40 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3PZ 0.44124 32 4 F 1S 0.00000 2.09730 33 2S 0.00000 -0.04909 0.54385 34 2PX 0.00000 0.00000 0.00000 0.60068 35 2PY 0.00000 0.00000 0.00000 0.00000 0.85242 36 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 3S 0.00000 -0.05188 0.46538 0.00000 0.00000 38 3PX 0.00000 0.00000 0.00000 0.22242 0.00000 39 3PY 0.00000 0.00000 0.00000 0.00000 0.30341 40 3PZ -0.00002 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 2PZ 0.89734 37 3S 0.00000 0.69137 38 3PX 0.00000 0.00000 0.33212 39 3PY 0.00000 0.00000 0.00000 0.43358 40 3PZ 0.32094 0.00000 0.00000 0.00000 0.46027 Gross orbital populations: 1 1 1 Cl 1S 1.99975 2 2S 1.99778 3 2PX 1.98807 4 2PY 1.98814 5 2PZ 1.99438 6 3S 1.58597 7 3PX 0.87579 8 3PY 0.86324 9 3PZ 1.52129 10 4S 0.36628 11 4PX 0.15877 12 4PY 0.22187 13 4PZ 0.50342 14 2 F 1S 1.99729 15 2S 0.94938 16 2PX 0.84340 17 2PY 1.16065 18 2PZ 1.21786 19 3S 1.05516 20 3PX 0.60190 21 3PY 0.75220 22 3PZ 0.77499 23 3 F 1S 1.99737 24 2S 0.96582 25 2PX 1.23058 26 2PY 0.72281 27 2PZ 1.24509 28 3S 1.04986 29 3PX 0.74368 30 3PY 0.52425 31 3PZ 0.75012 32 4 F 1S 1.99729 33 2S 0.94938 34 2PX 0.84340 35 2PY 1.16065 36 2PZ 1.21786 37 3S 1.05516 38 3PX 0.60190 39 3PY 0.75220 40 3PZ 0.77499 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.932933 0.036473 0.058875 0.036474 2 F 0.036473 9.331278 -0.015339 0.000424 3 F 0.058875 -0.015339 9.201372 -0.015340 4 F 0.036474 0.000424 -0.015340 9.331280 Mulliken atomic charges: 1 1 Cl 0.935245 2 F -0.352837 3 F -0.229569 4 F -0.352839 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.935245 2 F -0.352837 3 F -0.229569 4 F -0.352839 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 363.6587 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 1.2887 Z= 0.0000 Tot= 1.2887 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5531 YY= -25.3958 ZZ= -25.7158 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9982 YY= 3.1591 ZZ= 2.8391 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.6742 ZZZ= 0.0000 XYY= -0.0001 XXY= -3.2542 XXZ= 0.0000 XZZ= 0.0000 YZZ= -1.1323 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -247.4881 YYYY= -83.2726 ZZZZ= -18.7005 XXXY= -0.0014 XXXZ= 0.0000 YYYX= -0.0011 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -51.9599 XXZZ= -40.2974 YYZZ= -17.7751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0004 N-N= 1.776487915891D+02 E-N=-2.162992952919D+03 KE= 7.572362388170D+02 Symmetry A' KE= 6.911841717349D+02 Symmetry A" KE= 6.605206708209D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.773503 137.067738 2 O -24.781156 37.162932 3 O -24.698795 37.160731 4 O -24.698736 37.164626 5 O -9.693471 21.730158 6 O -7.455985 20.546145 7 O -7.455905 20.548039 8 O -7.439270 20.567040 9 O -1.249311 3.642471 10 O -1.159728 3.865959 11 O -1.154584 3.832794 12 O -0.930558 3.909231 13 O -0.578900 2.877637 14 O -0.572166 2.896454 15 O -0.524192 2.564347 16 O -0.462825 3.223820 17 O -0.439748 3.247491 18 O -0.402433 3.217790 19 O -0.398585 3.210655 20 O -0.391210 3.325093 21 O -0.376463 3.420467 22 O -0.363895 3.436501 23 V -0.230242 3.868693 24 V -0.155087 4.165203 25 V 0.316298 2.497272 26 V 0.369399 2.520546 27 V 0.384655 2.305977 28 V 0.431542 2.326436 29 V 1.002702 4.565383 30 V 1.139811 4.572015 31 V 1.150274 4.633150 32 V 1.177911 4.725919 33 V 1.227267 4.861733 34 V 1.237701 4.617139 35 V 1.263212 4.723598 36 V 1.270555 4.817227 37 V 1.363249 4.762167 38 V 1.463893 5.349632 39 V 1.632113 5.331563 40 V 1.892141 5.540604 Total kinetic energy from orbitals= 7.572362388170D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 5044 in NPA, 6549 in NBO ( 33554365 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -98.88732 2 Cl 1 S Cor( 2S) 2.00000 -12.53213 3 Cl 1 S Val( 3S) 1.94472 -0.97739 4 Cl 1 S Ryd( 4S) 0.00301 0.37770 5 Cl 1 px Cor( 2p) 2.00000 -7.45448 6 Cl 1 px Val( 3p) 1.00948 -0.41157 7 Cl 1 px Ryd( 4p) 0.00232 0.49877 8 Cl 1 py Cor( 2p) 2.00000 -7.45482 9 Cl 1 py Val( 3p) 1.05816 -0.43544 10 Cl 1 py Ryd( 4p) 0.00473 0.39920 11 Cl 1 pz Cor( 2p) 2.00000 -7.43851 12 Cl 1 pz Val( 3p) 1.99919 -0.47088 13 Cl 1 pz Ryd( 4p) 0.00190 0.36858 14 F 2 S Cor( 1S) 1.99999 -24.52417 15 F 2 S Val( 2S) 1.98282 -1.28534 16 F 2 S Ryd( 3S) 0.00030 1.59919 17 F 2 px Val( 2p) 1.46518 -0.38779 18 F 2 px Ryd( 3p) 0.00032 1.29636 19 F 2 py Val( 2p) 1.92369 -0.39410 20 F 2 py Ryd( 3p) 0.00017 1.21093 21 F 2 pz Val( 2p) 1.99945 -0.39594 22 F 2 pz Ryd( 3p) 0.00006 1.19321 23 F 3 S Cor( 1S) 1.99999 -24.58482 24 F 3 S Val( 2S) 1.98000 -1.37317 25 F 3 S Ryd( 3S) 0.00048 1.50421 26 F 3 px Val( 2p) 1.97940 -0.46163 27 F 3 px Ryd( 3p) 0.00053 1.18017 28 F 3 py Val( 2p) 1.27178 -0.45180 29 F 3 py Ryd( 3p) 0.00044 1.23882 30 F 3 pz Val( 2p) 1.99988 -0.46349 31 F 3 pz Ryd( 3p) 0.00002 1.14126 32 F 4 S Cor( 1S) 1.99999 -24.52417 33 F 4 S Val( 2S) 1.98282 -1.28534 34 F 4 S Ryd( 3S) 0.00030 1.59919 35 F 4 px Val( 2p) 1.46518 -0.38779 36 F 4 px Ryd( 3p) 0.00032 1.29636 37 F 4 py Val( 2p) 1.92370 -0.39410 38 F 4 py Ryd( 3p) 0.00017 1.21094 39 F 4 pz Val( 2p) 1.99945 -0.39594 40 F 4 pz Ryd( 3p) 0.00006 1.19321 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.97649 9.99999 6.01156 0.01197 16.02351 F 2 -0.37199 1.99999 7.37115 0.00085 9.37199 F 3 -0.23252 1.99999 7.23106 0.00146 9.23252 F 4 -0.37199 1.99999 7.37115 0.00085 9.37199 ======================================================================= * Total * 0.00000 15.99996 27.98491 0.01513 44.00000 Natural Population -------------------------------------------------------- Core 15.99996 ( 99.9997% of 16) Valence 27.98491 ( 99.9461% of 28) Natural Minimal Basis 43.98487 ( 99.9656% of 44) Natural Rydberg Basis 0.01513 ( 0.0344% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.07)4p( 0.01) F 2 [core]2S( 1.98)2p( 5.39) F 3 [core]2S( 1.98)2p( 5.25) F 4 [core]2S( 1.98)2p( 5.39) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.17900 0.82100 8 3 0 11 3 3 0.22 2(2) 1.90 43.17900 0.82100 8 3 0 11 3 3 0.22 3(1) 1.80 42.72131 1.27869 8 3 0 11 1 2 0.62 4(2) 1.80 43.17900 0.82100 8 3 0 11 2 3 0.22 5(3) 1.80 42.72131 1.27869 8 3 0 11 1 2 0.62 6(4) 1.80 43.17900 0.82100 8 3 0 11 2 3 0.22 7(1) 1.70 42.72131 1.27869 8 3 0 11 1 2 0.62 8(2) 1.70 43.17900 0.82100 8 3 0 11 0 3 0.22 9(3) 1.70 42.72131 1.27869 8 3 0 11 1 2 0.62 10(4) 1.70 43.17900 0.82100 8 3 0 11 0 3 0.22 11(1) 1.60 42.72131 1.27869 8 3 0 11 1 2 0.62 12(2) 1.60 43.17900 0.82100 8 3 0 11 0 3 0.22 13(3) 1.60 42.72131 1.27869 8 3 0 11 1 2 0.62 14(4) 1.60 43.17900 0.82100 8 3 0 11 0 3 0.22 15(1) 1.50 42.72131 1.27869 8 3 0 11 1 2 0.62 16(2) 1.50 43.17900 0.82100 8 3 0 11 0 3 0.22 17(3) 1.50 42.72131 1.27869 8 3 0 11 1 2 0.62 18(4) 1.50 43.17900 0.82100 8 3 0 11 0 3 0.22 19(1) 1.90 43.17900 0.82100 8 3 0 11 3 3 0.22 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99996 (100.000% of 16) Valence Lewis 27.17904 ( 97.068% of 28) ================== ============================ Total Lewis 43.17900 ( 98.134% of 44) ----------------------------------------------------- Valence non-Lewis 0.81425 ( 1.851% of 44) Rydberg non-Lewis 0.00676 ( 0.015% of 44) ================== ============================ Total non-Lewis 0.82100 ( 1.866% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.75062) BD ( 1)Cl 1 - F 2 ( 20.81%) 0.4562*Cl 1 s( 8.97%)p10.15( 91.03%) 0.0000 0.0000 -0.0799 0.2886 0.0000 -0.7066 0.0269 0.0000 0.2924 0.5699 0.0000 0.0000 0.0000 ( 79.19%) 0.8899* F 2 s( 2.90%)p33.53( 97.10%) 0.0000 -0.1701 0.0028 0.9851 0.0060 0.0227 -0.0020 0.0000 0.0000 2. (1.85440) BD ( 1)Cl 1 - F 3 ( 36.64%) 0.6053*Cl 1 s( 6.05%)p15.52( 93.95%) 0.0000 0.0000 0.2052 0.1357 0.0000 0.0000 0.0000 0.0000 -0.8780 0.4105 0.0000 0.0000 0.0000 ( 63.36%) 0.7960* F 3 s( 2.64%)p36.84( 97.36%) 0.0000 0.1625 0.0049 0.0000 0.0000 0.9867 0.0064 0.0000 0.0000 3. (1.75062) BD ( 1)Cl 1 - F 4 ( 20.81%) 0.4562*Cl 1 s( 8.97%)p10.15( 91.03%) 0.0000 0.0000 0.0799 -0.2886 0.0000 -0.7066 0.0269 0.0000 -0.2924 -0.5699 0.0000 0.0000 0.0000 ( 79.19%) 0.8899* F 4 s( 2.90%)p33.53( 97.10%) 0.0000 0.1701 -0.0028 0.9851 0.0060 -0.0226 0.0020 0.0000 0.0000 4. (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 5. (2.00000) 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 6. (2.00000) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 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 7. (2.00000) 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 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (2.00000) 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 1.0000 0.0000 0.0000 9. (1.99999) 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 10. (1.99999) 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 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) LP ( 1)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 0.9998 0.0197 13. (1.99971) LP ( 2)Cl 1 s( 94.50%)p 0.06( 5.50%) 0.0000 0.0000 0.9721 0.0057 0.0000 0.0000 0.0000 0.0000 0.2342 0.0131 0.0000 0.0000 0.0000 14. (1.99971) LP ( 1) F 2 s( 95.95%)p 0.04( 4.05%) 0.0000 0.9795 0.0007 0.1716 -0.0043 -0.1052 0.0005 0.0000 0.0000 15. (1.99947) LP ( 2) F 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0033 16. (1.92311) LP ( 3) F 2 s( 1.16%)p85.54( 98.84%) 0.0000 0.1075 0.0003 -0.0043 0.0005 0.9942 -0.0026 0.0000 0.0000 17. (1.99989) LP ( 1) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0023 18. (1.99983) LP ( 2) F 3 s( 97.36%)p 0.03( 2.64%) 0.0000 0.9867 0.0001 0.0000 0.0000 -0.1625 0.0053 0.0000 0.0000 19. (1.97943) LP ( 3) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 1.0000 -0.0034 0.0000 0.0000 0.0000 0.0000 20. (1.99971) LP ( 1) F 4 s( 95.95%)p 0.04( 4.05%) 0.0000 0.9795 0.0007 -0.1716 0.0043 -0.1052 0.0005 0.0000 0.0000 21. (1.99947) LP ( 2) F 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0033 22. (1.92311) LP ( 3) F 4 s( 1.16%)p85.55( 98.84%) 0.0000 0.1075 0.0003 0.0043 -0.0005 0.9942 -0.0026 0.0000 0.0000 23. (0.00197) RY*( 1)Cl 1 s( 81.52%)p 0.23( 18.48%) 0.0000 0.0000 0.0140 0.9028 0.0000 0.0000 0.0000 0.0000 -0.0565 -0.4262 0.0000 0.0000 0.0000 24. (0.00113) RY*( 2)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 -0.0197 0.9998 25. (0.00111) RY*( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0380 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00043) RY*( 1) F 2 s( 59.98%)p 0.67( 40.02%) 0.0000 0.0031 0.7745 -0.0055 0.6316 -0.0010 -0.0352 0.0000 0.0000 27. (0.00014) RY*( 2) F 2 s( 0.24%)p99.99( 99.76%) 0.0000 -0.0006 0.0486 0.0018 -0.0038 0.0027 0.9988 0.0000 0.0000 28. (0.00004) RY*( 3) F 2 s( 0.00%)p 1.00(100.00%) 29. (0.00001) RY*( 4) F 2 s( 39.78%)p 1.51( 60.22%) 30. (0.00078) RY*( 1) F 3 s( 66.47%)p 0.50( 33.53%) 0.0000 0.0029 0.8153 0.0000 0.0000 -0.0008 -0.5791 0.0000 0.0000 31. (0.00051) RY*( 2) F 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0034 1.0000 0.0000 0.0000 0.0000 0.0000 32. (0.00001) RY*( 3) F 3 s( 33.53%)p 1.98( 66.47%) 33. (0.00001) RY*( 4) F 3 s( 0.00%)p 1.00(100.00%) 34. (0.00043) RY*( 1) F 4 s( 59.98%)p 0.67( 40.02%) 0.0000 0.0031 0.7745 0.0055 -0.6316 -0.0010 -0.0352 0.0000 0.0000 35. (0.00014) RY*( 2) F 4 s( 0.24%)p99.99( 99.76%) 0.0000 -0.0006 0.0485 -0.0018 0.0038 0.0027 0.9988 0.0000 0.0000 36. (0.00004) RY*( 3) F 4 s( 0.00%)p 1.00(100.00%) 37. (0.00001) RY*( 4) F 4 s( 39.78%)p 1.51( 60.22%) 38. (0.30177) BD*( 1)Cl 1 - F 2 ( 79.19%) 0.8899*Cl 1 s( 8.97%)p10.15( 91.03%) 0.0000 0.0000 -0.0799 0.2886 0.0000 -0.7066 0.0269 0.0000 0.2924 0.5699 0.0000 0.0000 0.0000 ( 20.81%) -0.4562* F 2 s( 2.90%)p33.53( 97.10%) 0.0000 -0.1701 0.0028 0.9851 0.0060 0.0227 -0.0020 0.0000 0.0000 39. (0.21070) BD*( 1)Cl 1 - F 3 ( 63.36%) 0.7960*Cl 1 s( 6.05%)p15.52( 93.95%) 0.0000 0.0000 0.2052 0.1357 0.0000 0.0000 0.0000 0.0000 -0.8780 0.4105 0.0000 0.0000 0.0000 ( 36.64%) -0.6053* F 3 s( 2.64%)p36.84( 97.36%) 0.0000 0.1625 0.0049 0.0000 0.0000 0.9867 0.0064 0.0000 0.0000 40. (0.30177) BD*( 1)Cl 1 - F 4 ( 79.19%) 0.8899*Cl 1 s( 8.97%)p10.15( 91.03%) 0.0000 0.0000 0.0799 -0.2886 0.0000 -0.7066 0.0269 0.0000 -0.2924 -0.5699 0.0000 0.0000 0.0000 ( 20.81%) -0.4562* F 4 s( 2.90%)p33.53( 97.10%) 0.0000 0.1701 -0.0028 0.9851 0.0060 -0.0226 0.0020 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 90.0 356.0 90.0 128.2 132.3 90.0 181.2 5.2 3. BD ( 1)Cl 1 - F 4 90.0 184.0 90.0 51.8 132.3 90.0 358.8 5.2 12. LP ( 1)Cl 1 -- -- 0.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.2 -- -- -- -- 17. LP ( 1) F 3 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 90.0 0.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.0 89.8 -- -- -- -- 38. BD*( 1)Cl 1 - F 2 90.0 356.0 90.0 128.2 132.3 90.0 181.2 5.2 40. BD*( 1)Cl 1 - F 4 90.0 184.0 90.0 51.8 132.3 90.0 358.8 5.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 1) F 3 4.09 1.99 0.086 1. BD ( 1)Cl 1 - F 2 / 38. BD*( 1)Cl 1 - F 2 6.97 0.43 0.049 1. BD ( 1)Cl 1 - F 2 / 39. BD*( 1)Cl 1 - F 3 38.65 0.31 0.099 1. BD ( 1)Cl 1 - F 2 / 40. BD*( 1)Cl 1 - F 4 113.15 0.43 0.199 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 1) F 3 2.74 2.14 0.071 2. BD ( 1)Cl 1 - F 3 / 38. BD*( 1)Cl 1 - F 2 50.93 0.58 0.159 2. BD ( 1)Cl 1 - F 3 / 39. BD*( 1)Cl 1 - F 3 3.43 0.46 0.036 2. BD ( 1)Cl 1 - F 3 / 40. BD*( 1)Cl 1 - F 4 50.93 0.58 0.159 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 1) F 3 4.09 1.99 0.086 3. BD ( 1)Cl 1 - F 4 / 38. BD*( 1)Cl 1 - F 2 113.15 0.43 0.199 3. BD ( 1)Cl 1 - F 4 / 39. BD*( 1)Cl 1 - F 3 38.65 0.31 0.099 3. BD ( 1)Cl 1 - F 4 / 40. BD*( 1)Cl 1 - F 4 6.97 0.43 0.049 9. CR ( 1) F 2 / 40. BD*( 1)Cl 1 - F 4 0.97 24.48 0.149 11. CR ( 1) F 4 / 38. BD*( 1)Cl 1 - F 2 0.97 24.48 0.149 13. LP ( 2)Cl 1 / 39. BD*( 1)Cl 1 - F 3 1.30 0.79 0.030 14. LP ( 1) F 2 / 40. BD*( 1)Cl 1 - F 4 5.40 1.19 0.078 16. LP ( 3) F 2 / 39. BD*( 1)Cl 1 - F 3 2.47 0.25 0.023 16. LP ( 3) F 2 / 40. BD*( 1)Cl 1 - F 4 4.54 0.36 0.038 18. LP ( 2) F 3 / 38. BD*( 1)Cl 1 - F 2 2.09 1.29 0.050 18. LP ( 2) F 3 / 40. BD*( 1)Cl 1 - F 4 2.09 1.29 0.050 19. LP ( 3) F 3 / 38. BD*( 1)Cl 1 - F 2 1.90 0.41 0.027 19. LP ( 3) F 3 / 40. BD*( 1)Cl 1 - F 4 1.90 0.41 0.027 20. LP ( 1) F 4 / 38. BD*( 1)Cl 1 - F 2 5.40 1.19 0.078 22. LP ( 3) F 4 / 38. BD*( 1)Cl 1 - F 2 4.54 0.36 0.038 22. LP ( 3) F 4 / 39. BD*( 1)Cl 1 - F 3 2.47 0.25 0.023 38. BD*( 1)Cl 1 - F 2 / 30. RY*( 1) F 3 3.09 1.56 0.160 39. BD*( 1)Cl 1 - F 3 / 38. BD*( 1)Cl 1 - F 2 44.32 0.11 0.124 39. BD*( 1)Cl 1 - F 3 / 40. BD*( 1)Cl 1 - F 4 44.32 0.11 0.124 40. BD*( 1)Cl 1 - F 4 / 30. RY*( 1) F 3 3.09 1.56 0.160 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.75062 -0.47402 40(g),39(g),38(g),30(v) 2. BD ( 1)Cl 1 - F 3 1.85440 -0.62324 38(g),40(g),39(g),30(g) 3. BD ( 1)Cl 1 - F 4 1.75062 -0.47402 38(g),39(g),40(g),30(v) 4. CR ( 1)Cl 1 2.00000 -98.88732 5. CR ( 2)Cl 1 2.00000 -12.53212 6. CR ( 3)Cl 1 2.00000 -7.45448 7. CR ( 4)Cl 1 2.00000 -7.45482 8. CR ( 5)Cl 1 2.00000 -7.43851 9. CR ( 1) F 2 1.99999 -24.52419 40(v) 10. CR ( 1) F 3 1.99999 -24.58486 11. CR ( 1) F 4 1.99999 -24.52419 38(v) 12. LP ( 1)Cl 1 1.99997 -0.47126 13. LP ( 2)Cl 1 1.99971 -0.95047 39(g) 14. LP ( 1) F 2 1.99971 -1.23710 40(v) 15. LP ( 2) F 2 1.99947 -0.39596 16. LP ( 3) F 2 1.92311 -0.40510 40(v),39(v) 17. LP ( 1) F 3 1.99989 -0.46350 18. LP ( 2) F 3 1.99983 -1.33658 38(v),40(v) 19. LP ( 3) F 3 1.97943 -0.46166 40(v),38(v) 20. LP ( 1) F 4 1.99971 -1.23710 38(v) 21. LP ( 2) F 4 1.99947 -0.39596 22. LP ( 3) F 4 1.92311 -0.40510 38(v),39(v) 23. RY*( 1)Cl 1 0.00197 0.39054 24. RY*( 2)Cl 1 0.00113 0.36897 25. RY*( 3)Cl 1 0.00111 0.49871 26. RY*( 1) F 2 0.00043 1.60815 27. RY*( 2) F 2 0.00014 1.20995 28. RY*( 3) F 2 0.00004 1.19322 29. RY*( 4) F 2 0.00001 1.28871 30. RY*( 1) F 3 0.00078 1.51577 31. RY*( 2) F 3 0.00051 1.18020 32. RY*( 3) F 3 0.00001 1.22720 33. RY*( 4) F 3 0.00001 1.14126 34. RY*( 1) F 4 0.00043 1.60815 35. RY*( 2) F 4 0.00014 1.20996 36. RY*( 3) F 4 0.00004 1.19323 37. RY*( 4) F 4 0.00001 1.28871 38. BD*( 1)Cl 1 - F 2 0.30177 -0.04770 40(g),39(g),30(v) 39. BD*( 1)Cl 1 - F 3 0.21070 -0.15981 38(g),40(g) 40. BD*( 1)Cl 1 - F 4 0.30177 -0.04770 38(g),39(g),30(v) ------------------------------- Total Lewis 43.17900 ( 98.1341%) Valence non-Lewis 0.81425 ( 1.8506%) Rydberg non-Lewis 0.00676 ( 0.0154%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1|UNPC-CHWS-LAP48|SP|RB3LYP|6-31G|Cl1F3|YTW08|07-Feb-2011|0||# b3lyp /6-31g pop=(nbo,full) geom=connectivity||Title Card Required||0,1|Cl,0 ,0.,0.42022676,0.|F,0,1.86386145,0.28947764,0.|F,0,-0.00000248,-1.3726 7706,0.|F,0,-1.86385898,0.28943776,0.||Version=IA32W-G09RevB.01|State= 1-A'|HF=-759.3702778|RMSD=5.073e-009|Dipole=0.0000055,0.5070238,0.|Qua drupole=-4.4594917,2.3487129,2.1107789,-0.0000689,0.,0.|PG=CS [SG(Cl1F 3)]||@ Until you make peace with who you are, you'll never be content with what you have. -- Doris Mortman Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 07 16:02:40 2011.