Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2648. 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: EM64W-G09RevD.01 13-Apr-2013 17-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_ClF_optf _pop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine pop=(full,nbo) ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- ClF optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.66462 F 0. 0. -1.25538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.92 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.664615 2 9 0 0.000000 0.000000 -1.255385 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.664615 2 9 0 0.000000 0.000000 -1.255385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.1364453 11.1364453 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 42.1688088095 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.69D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. 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) = -559.920969967 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.64149 -24.74462 -9.55001 -7.32015 -7.30180 Alpha occ. eigenvalues -- -7.30180 -1.16445 -0.84645 -0.48575 -0.43220 Alpha occ. eigenvalues -- -0.43220 -0.35121 -0.35121 Alpha virt. eigenvalues -- -0.20390 0.32772 0.39185 0.41757 0.41757 Alpha virt. eigenvalues -- 0.75959 0.76028 0.76028 0.81540 0.81541 Alpha virt. eigenvalues -- 1.06924 1.21756 1.21756 1.54348 1.84490 Alpha virt. eigenvalues -- 1.84490 1.84799 1.84799 2.08654 3.61932 Alpha virt. eigenvalues -- 4.15826 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.64149 -24.74462 -9.55001 -7.32015 -7.30180 1 1 Cl 1S 0.99600 0.00000 -0.28473 -0.00154 0.00000 2 2S 0.01516 0.00004 1.02237 0.00570 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99136 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00005 0.00003 -0.00528 0.99073 0.00000 6 3S -0.02099 -0.00008 0.07262 0.00006 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02740 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00003 -0.00002 -0.00060 0.02944 0.00000 10 4S 0.00154 -0.00057 -0.01146 -0.00037 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00730 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00047 0.00035 -0.00776 0.00000 14 5XX 0.00756 0.00011 -0.01667 0.00031 0.00000 15 5YY 0.00756 0.00011 -0.01667 0.00031 0.00000 16 5ZZ 0.00754 0.00010 -0.01564 -0.00075 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00025 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.99308 -0.00009 0.00003 0.00000 21 2S 0.00005 0.01949 -0.00024 -0.00032 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00006 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00002 0.00038 0.00020 -0.00054 0.00000 25 3S -0.00017 0.01477 0.00166 -0.00090 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00043 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00007 0.00016 -0.00058 0.00178 0.00000 29 4XX 0.00004 -0.00792 -0.00005 -0.00059 0.00000 30 4YY 0.00004 -0.00792 -0.00005 -0.00059 0.00000 31 4ZZ 0.00010 -0.00787 -0.00115 0.00171 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00012 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.30180 -1.16445 -0.84645 -0.48575 -0.43220 1 1 Cl 1S 0.00000 0.01262 0.08557 -0.01350 0.00000 2 2S 0.00000 -0.05629 -0.38220 0.06281 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.99136 0.00000 0.00000 0.00000 -0.13041 5 2PZ 0.00000 0.02410 0.00035 0.18303 0.00000 6 3S 0.00000 0.10870 0.79907 -0.13316 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02740 0.00000 0.00000 0.00000 0.33104 9 3PZ 0.00000 -0.05386 -0.00303 -0.46667 0.00000 10 4S 0.00000 0.03319 0.29019 -0.08882 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY -0.00730 0.00000 0.00000 0.00000 0.18070 13 4PZ 0.00000 -0.00618 0.01255 -0.16736 0.00000 14 5XX 0.00000 -0.00725 -0.01512 -0.00933 0.00000 15 5YY 0.00000 -0.00725 -0.01512 -0.00933 0.00000 16 5ZZ 0.00000 0.01483 0.00320 0.03668 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 -0.00025 0.00000 0.00000 0.00000 -0.02147 20 2 F 1S 0.00000 -0.23272 0.05079 0.03244 0.00000 21 2S 0.00000 0.51974 -0.11459 -0.06539 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00006 0.00000 0.00000 0.00000 0.58527 24 2PZ 0.00000 0.03787 0.08209 0.49134 0.00000 25 3S 0.00000 0.51476 -0.14018 -0.12720 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00043 0.00000 0.00000 0.00000 0.40130 28 3PZ 0.00000 0.03113 0.05108 0.33901 0.00000 29 4XX 0.00000 0.00355 -0.00171 -0.00033 0.00000 30 4YY 0.00000 0.00355 -0.00171 -0.00033 0.00000 31 4ZZ 0.00000 0.02414 0.00878 0.02962 0.00000 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 -0.00012 0.00000 0.00000 0.00000 0.01419 11 12 13 14 15 O O O V V Eigenvalues -- -0.43220 -0.35121 -0.35121 -0.20390 0.32772 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01539 -0.06924 2 2S 0.00000 0.00000 0.00000 0.06403 0.08925 3 2PX -0.13041 -0.26404 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.26404 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.24084 0.07979 6 3S 0.00000 0.00000 0.00000 -0.17970 -1.39351 7 3PX 0.33104 0.69050 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.69050 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.63590 -0.28210 10 4S 0.00000 0.00000 0.00000 -0.03714 1.78286 11 4PX 0.18070 0.32571 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.32571 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.38726 0.17134 14 5XX 0.00000 0.00000 0.00000 -0.02169 -0.05594 15 5YY 0.00000 0.00000 0.00000 -0.02169 -0.05594 16 5ZZ 0.00000 0.00000 0.00000 0.05285 -0.18321 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.02147 0.01022 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.01022 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.03343 0.01522 21 2S 0.00000 0.00000 0.00000 0.06101 -0.08829 22 2PX 0.58527 -0.34449 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.34449 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.46274 -0.02139 25 3S 0.00000 0.00000 0.00000 0.20011 -0.04803 26 3PX 0.40130 -0.24314 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.24314 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.37465 -0.13285 29 4XX 0.00000 0.00000 0.00000 -0.00944 -0.00998 30 4YY 0.00000 0.00000 0.00000 -0.00944 -0.00998 31 4ZZ 0.00000 0.00000 0.00000 -0.00736 -0.06332 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.01419 0.00091 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00091 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.39185 0.41757 0.41757 0.75959 0.76028 1 1 Cl 1S 0.01046 0.00000 0.00000 -0.01150 0.00000 2 2S 0.01556 0.00000 0.00000 0.03306 0.00000 3 2PX 0.00000 0.00000 0.29292 0.00000 -0.00426 4 2PY 0.00000 0.29292 0.00000 0.00000 0.00000 5 2PZ 0.25625 0.00000 0.00000 -0.07652 0.00000 6 3S 0.27792 0.00000 0.00000 -0.21026 0.00000 7 3PX 0.00000 0.00000 -1.14064 0.00000 0.00930 8 3PY 0.00000 -1.14064 0.00000 0.00000 0.00000 9 3PZ -1.03726 0.00000 0.00000 0.30433 0.00000 10 4S -0.55859 0.00000 0.00000 0.11015 0.00000 11 4PX 0.00000 0.00000 1.25787 0.00000 0.02618 12 4PY 0.00000 1.25787 0.00000 0.00000 0.00000 13 4PZ 1.42469 0.00000 0.00000 -0.23818 0.00000 14 5XX -0.06686 0.00000 0.00000 -0.39216 0.00000 15 5YY -0.06686 0.00000 0.00000 -0.39216 0.00000 16 5ZZ 0.24826 0.00000 0.00000 0.80885 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.02511 0.00000 0.94887 19 5YZ 0.00000 0.02511 0.00000 0.00000 0.00000 20 2 F 1S -0.03510 0.00000 0.00000 -0.00765 0.00000 21 2S -0.03987 0.00000 0.00000 -0.78831 0.00000 22 2PX 0.00000 0.00000 -0.08478 0.00000 0.24788 23 2PY 0.00000 -0.08478 0.00000 0.00000 0.00000 24 2PZ -0.12543 0.00000 0.00000 -0.20126 0.00000 25 3S 0.60561 0.00000 0.00000 1.25974 0.00000 26 3PX 0.00000 0.00000 -0.05959 0.00000 -0.21053 27 3PY 0.00000 -0.05959 0.00000 0.00000 0.00000 28 3PZ 0.29632 0.00000 0.00000 0.06459 0.00000 29 4XX -0.08440 0.00000 0.00000 -0.34640 0.00000 30 4YY -0.08440 0.00000 0.00000 -0.34640 0.00000 31 4ZZ 0.05557 0.00000 0.00000 -0.22229 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00354 0.00000 -0.10259 34 4YZ 0.00000 -0.00354 0.00000 0.00000 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.76028 0.81540 0.81541 1.06924 1.21756 1 1 Cl 1S 0.00000 0.00000 0.00000 0.01351 0.00000 2 2S 0.00000 0.00000 0.00000 -0.00920 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01790 4 2PY -0.00426 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.05676 0.00000 6 3S 0.00000 0.00000 0.00000 0.33434 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.09579 8 3PY 0.00930 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 -0.25772 0.00000 10 4S 0.00000 0.00000 0.00000 -0.43730 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.23235 12 4PY 0.02618 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.46074 0.00000 14 5XX 0.00000 0.00000 0.86582 0.09799 0.00000 15 5YY 0.00000 0.00000 -0.86582 0.09799 0.00000 16 5ZZ 0.00000 0.00000 0.00000 -0.19931 0.00000 17 5XY 0.00000 0.99976 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.27906 19 5YZ 0.94887 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.08913 0.00000 21 2S 0.00000 0.00000 0.00000 -1.43841 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.89975 23 2PY 0.24788 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.62425 0.00000 25 3S 0.00000 0.00000 0.00000 2.99919 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 1.06820 27 3PY -0.21053 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 -0.53959 0.00000 29 4XX 0.00000 0.00000 0.01422 -0.66656 0.00000 30 4YY 0.00000 0.00000 -0.01422 -0.66656 0.00000 31 4ZZ 0.00000 0.00000 0.00000 -0.68450 0.00000 32 4XY 0.00000 0.01642 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.06493 34 4YZ -0.10259 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.21756 1.54348 1.84490 1.84490 1.84799 1 1 Cl 1S 0.00000 0.00798 0.00000 0.00000 0.00000 2 2S 0.00000 0.03386 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00087 4 2PY -0.01790 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00351 0.00000 0.00000 0.00000 6 3S 0.00000 0.31649 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02230 8 3PY 0.09579 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.02692 0.00000 0.00000 0.00000 10 4S 0.00000 -0.72695 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.11963 12 4PY -0.23235 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.62340 0.00000 0.00000 0.00000 14 5XX 0.00000 0.20143 0.00000 -0.01951 0.00000 15 5YY 0.00000 0.20143 0.00000 0.01951 0.00000 16 5ZZ 0.00000 -0.39367 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 -0.02253 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.17502 19 5YZ 0.27906 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.07183 0.00000 0.00000 0.00000 21 2S 0.00000 -1.15867 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.05188 23 2PY -0.89975 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.60301 0.00000 0.00000 0.00000 25 3S 0.00000 2.47709 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.07201 27 3PY 1.06820 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.02509 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.23624 0.00000 0.86592 0.00000 30 4YY 0.00000 -0.23624 0.00000 -0.86592 0.00000 31 4ZZ 0.00000 -0.95214 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.99988 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.99838 34 4YZ -0.06493 0.00000 0.00000 0.00000 0.00000 31 32 33 34 V V V V Eigenvalues -- 1.84799 2.08654 3.61932 4.15826 1 1 Cl 1S 0.00000 -0.01758 0.00974 0.17067 2 2S 0.00000 0.11791 -0.00269 -0.79925 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00087 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.08467 -0.01147 -0.00936 6 3S 0.00000 -0.31889 0.38389 5.49404 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY 0.02230 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.26103 0.05086 0.03605 10 4S 0.00000 -0.43182 -0.49771 0.09832 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY -0.11963 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.29447 0.41600 -0.03637 14 5XX 0.00000 0.42839 -0.01567 -2.43269 15 5YY 0.00000 0.42839 -0.01567 -2.43269 16 5ZZ 0.00000 -0.34847 -0.27382 -2.45375 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.17502 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00140 -0.55915 0.02693 21 2S 0.00000 -0.69871 -1.05926 0.01213 22 2PX 0.00000 0.00000 0.00000 0.00000 23 2PY -0.05188 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.34805 -0.16162 -0.04826 25 3S 0.00000 1.18006 5.73718 -0.24621 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY 0.07201 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.66661 0.41542 0.03258 29 4XX 0.00000 -0.57384 -2.25887 0.04336 30 4YY 0.00000 -0.57384 -2.25887 0.04336 31 4ZZ 0.00000 0.76657 -2.02892 0.18098 32 4XY 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.99838 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16151 2 2S -0.62054 2.39739 3 2PX 0.00000 0.00000 2.13904 4 2PY 0.00000 0.00000 0.00000 2.13904 5 2PZ -0.00441 0.02052 0.00000 0.00000 2.03130 6 3S 0.05993 -0.49191 0.00000 0.00000 -0.04358 7 3PX 0.00000 0.00000 -0.39665 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.39665 0.00000 9 3PZ 0.01104 -0.05114 0.00000 0.00000 -0.11509 10 4S 0.06250 -0.26011 0.00000 0.00000 -0.03132 11 4PX 0.00000 0.00000 -0.23360 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.23360 0.00000 13 4PZ 0.00634 -0.02930 0.00000 0.00000 -0.07693 14 5XX 0.02203 -0.02265 0.00000 0.00000 -0.00299 15 5YY 0.02203 -0.02265 0.00000 0.00000 -0.00299 16 5ZZ 0.02386 -0.03126 0.00000 0.00000 0.01283 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00029 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00029 0.00000 20 2 F 1S 0.00201 -0.00866 0.00000 0.00000 0.00082 21 2S -0.00450 0.02038 0.00000 0.00000 0.00042 22 2PX 0.00000 0.00000 0.02916 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.02916 0.00000 24 2PZ 0.00167 -0.00489 0.00000 0.00000 0.18067 25 3S -0.00883 0.03660 0.00000 0.00000 -0.02365 26 3PX 0.00000 0.00000 0.02458 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.02458 0.00000 28 3PZ 0.00084 -0.00113 0.00000 0.00000 0.12916 29 4XX -0.00009 0.00074 0.00000 0.00000 -0.00111 30 4YY -0.00009 0.00074 0.00000 0.00000 -0.00111 31 4ZZ 0.00217 -0.00804 0.00000 0.00000 0.01541 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00442 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00442 0.00000 6 7 8 9 10 6 3S 1.34753 7 3PX 0.00000 1.17426 8 3PY 0.00000 0.00000 1.17426 9 3PZ 0.10764 0.00000 0.00000 0.44312 10 4S 0.49290 0.00000 0.00000 0.07755 0.18667 11 4PX 0.00000 0.56905 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.56905 0.00000 0.00000 13 4PZ 0.06334 0.00000 0.00000 0.15633 0.03660 14 5XX -0.02600 0.00000 0.00000 0.00962 -0.00719 15 5YY -0.02600 0.00000 0.00000 0.00962 -0.00719 16 5ZZ -0.00401 0.00000 0.00000 -0.03588 -0.00329 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00012 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00012 0.00000 0.00000 20 2 F 1S 0.02176 0.00000 0.00000 -0.00556 0.00714 21 2S -0.05276 0.00000 0.00000 0.00571 -0.02041 22 2PX 0.00000 -0.08823 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.08823 0.00000 0.00000 24 2PZ 0.00860 0.00000 0.00000 -0.46320 -0.03713 25 3S -0.07799 0.00000 0.00000 0.06406 -0.02465 26 3PX 0.00000 -0.07005 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.07005 0.00000 0.00000 28 3PZ -0.00198 0.00000 0.00000 -0.31997 -0.02850 29 4XX -0.00187 0.00000 0.00000 -0.00010 -0.00068 30 4YY -0.00187 0.00000 0.00000 -0.00010 -0.00068 31 4ZZ 0.01122 0.00000 0.00000 -0.03020 0.00147 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.01064 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01064 0.00000 0.00000 11 12 13 14 15 11 4PX 0.27759 12 4PY 0.00000 0.27759 13 4PZ 0.00000 0.00000 0.05653 14 5XX 0.00000 0.00000 0.00282 0.00141 15 5YY 0.00000 0.00000 0.00282 0.00141 0.00141 16 5ZZ 0.00000 0.00000 -0.01238 -0.00036 -0.00036 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00110 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00110 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00577 0.00145 0.00145 21 2S 0.00000 0.00000 0.01261 -0.00284 -0.00284 22 2PX -0.01288 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.01288 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.16286 -0.01221 -0.01221 25 3S 0.00000 0.00000 0.03272 -0.00091 -0.00091 26 3PX -0.01336 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01336 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.11260 -0.00830 -0.00830 29 4XX 0.00000 0.00000 0.00003 0.00001 0.00001 30 4YY 0.00000 0.00000 0.00003 0.00001 0.00001 31 4ZZ 0.00000 0.00000 -0.01003 -0.00113 -0.00113 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00572 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00572 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00376 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00113 19 5YZ 0.00000 0.00000 0.00000 0.00113 20 2 F 1S -0.00399 0.00000 0.00000 0.00000 2.08800 21 2S 0.00990 0.00000 0.00000 0.00000 -0.21908 22 2PX 0.00000 0.00000 -0.03218 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.03218 0.00000 24 2PZ 0.03769 0.00000 0.00000 0.00000 0.02334 25 3S 0.00499 0.00000 0.00000 0.00000 -0.23274 26 3PX 0.00000 0.00000 -0.02220 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.02220 0.00000 28 3PZ 0.02614 0.00000 0.00000 0.00000 0.01301 29 4XX 0.00007 0.00000 0.00000 0.00000 -0.01758 30 4YY 0.00007 0.00000 0.00000 0.00000 -0.01758 31 4ZZ 0.00298 0.00000 0.00000 0.00000 -0.02406 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00059 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00059 0.00000 21 22 23 24 25 21 2S 0.57584 22 2PX 0.00000 0.92243 23 2PY 0.00000 0.00000 0.92243 24 2PZ -0.04368 0.00000 0.00000 0.49919 25 3S 0.58442 0.00000 0.00000 -0.10901 0.60206 26 3PX 0.00000 0.63726 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.63726 0.00000 0.00000 28 3PZ -0.02368 0.00000 0.00000 0.34388 -0.06852 29 4XX 0.00382 0.00000 0.00000 -0.00034 0.00399 30 4YY 0.00382 0.00000 0.00000 -0.00034 0.00399 31 4ZZ 0.01891 0.00000 0.00000 0.03237 0.01462 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.01598 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01598 0.00000 0.00000 26 27 28 29 30 26 3PX 0.44032 27 3PY 0.00000 0.44032 28 3PZ 0.00000 0.00000 0.23702 29 4XX 0.00000 0.00000 -0.00018 0.00016 30 4YY 0.00000 0.00000 -0.00018 0.00016 0.00016 31 4ZZ 0.00000 0.00000 0.02249 0.00024 0.00024 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.01094 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.01094 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00321 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00040 34 4YZ 0.00000 0.00000 0.00000 0.00040 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16151 2 2S -0.16581 2.39739 3 2PX 0.00000 0.00000 2.13904 4 2PY 0.00000 0.00000 0.00000 2.13904 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.03130 6 3S 0.00067 -0.16519 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12908 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12908 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03746 10 4S 0.00213 -0.06650 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01668 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01668 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00549 14 5XX 0.00006 -0.00347 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00347 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00479 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 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 25 3S -0.00001 0.00025 0.00000 0.00000 0.00014 26 3PX 0.00000 0.00000 0.00007 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00007 0.00000 28 3PZ 0.00000 -0.00003 0.00000 0.00000 -0.00269 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 -0.00002 0.00000 0.00000 -0.00006 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 6 7 8 9 10 6 3S 1.34753 7 3PX 0.00000 1.17426 8 3PY 0.00000 0.00000 1.17426 9 3PZ 0.00000 0.00000 0.00000 0.44312 10 4S 0.40708 0.00000 0.00000 0.00000 0.18667 11 4PX 0.00000 0.35527 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.35527 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.09760 0.00000 14 5XX -0.01887 0.00000 0.00000 0.00000 -0.00438 15 5YY -0.01887 0.00000 0.00000 0.00000 -0.00438 16 5ZZ -0.00291 0.00000 0.00000 0.00000 -0.00200 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 0.00002 0.00000 0.00000 0.00002 0.00010 21 2S -0.00071 0.00000 0.00000 -0.00019 -0.00179 22 2PX 0.00000 -0.00051 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00051 0.00000 0.00000 24 2PZ 0.00016 0.00000 0.00000 0.02029 -0.00198 25 3S -0.00642 0.00000 0.00000 -0.00887 -0.00552 26 3PX 0.00000 -0.00447 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.00447 0.00000 0.00000 28 3PZ -0.00038 0.00000 0.00000 0.08741 -0.00789 29 4XX -0.00004 0.00000 0.00000 0.00000 -0.00008 30 4YY -0.00004 0.00000 0.00000 0.00000 -0.00008 31 4ZZ 0.00107 0.00000 0.00000 0.00532 0.00028 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00044 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00044 0.00000 0.00000 11 12 13 14 15 11 4PX 0.27759 12 4PY 0.00000 0.27759 13 4PZ 0.00000 0.00000 0.05653 14 5XX 0.00000 0.00000 0.00000 0.00141 15 5YY 0.00000 0.00000 0.00000 0.00047 0.00141 16 5ZZ 0.00000 0.00000 0.00000 -0.00012 -0.00012 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 0.00022 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00273 0.00000 0.00000 22 2PX -0.00050 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00050 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.01536 -0.00002 -0.00002 25 3S 0.00000 0.00000 -0.01436 -0.00003 -0.00003 26 3PX -0.00270 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.00270 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.03837 -0.00071 -0.00071 29 4XX 0.00000 0.00000 -0.00001 0.00000 0.00000 30 4YY 0.00000 0.00000 -0.00001 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00341 -0.00002 -0.00002 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00050 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00050 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00376 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00113 19 5YZ 0.00000 0.00000 0.00000 0.00113 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 2.08800 21 2S 0.00018 0.00000 0.00000 0.00000 -0.05352 22 2PX 0.00000 0.00000 0.00015 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00015 0.00000 24 2PZ 0.00118 0.00000 0.00000 0.00000 0.00000 25 3S 0.00059 0.00000 0.00000 0.00000 -0.03995 26 3PX 0.00000 0.00000 0.00157 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00157 0.00000 28 3PZ 0.00691 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 30 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 31 4ZZ 0.00053 0.00000 0.00000 0.00000 -0.00056 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00003 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00003 0.00000 21 22 23 24 25 21 2S 0.57584 22 2PX 0.00000 0.92243 23 2PY 0.00000 0.00000 0.92243 24 2PZ 0.00000 0.00000 0.00000 0.49919 25 3S 0.44621 0.00000 0.00000 0.00000 0.60206 26 3PX 0.00000 0.31832 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.31832 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17177 0.00000 29 4XX 0.00171 0.00000 0.00000 0.00000 0.00283 30 4YY 0.00171 0.00000 0.00000 0.00000 0.00283 31 4ZZ 0.00846 0.00000 0.00000 0.00000 0.01037 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 26 27 28 29 30 26 3PX 0.44032 27 3PY 0.00000 0.44032 28 3PZ 0.00000 0.00000 0.23702 29 4XX 0.00000 0.00000 0.00000 0.00016 30 4YY 0.00000 0.00000 0.00000 0.00005 0.00016 31 4ZZ 0.00000 0.00000 0.00000 0.00008 0.00008 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 31 32 33 34 31 4ZZ 0.00321 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00040 34 4YZ 0.00000 0.00000 0.00000 0.00040 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98836 3 2PX 1.99334 4 2PY 1.99334 5 2PZ 1.98574 6 3S 1.54310 7 3PX 1.39591 8 3PY 1.39591 9 3PZ 0.60725 10 4S 0.50165 11 4PX 0.61348 12 4PY 0.61348 13 4PZ 0.18890 14 5XX -0.02569 15 5YY -0.02569 16 5ZZ 0.00325 17 5XY 0.00000 18 5XZ 0.00289 19 5YZ 0.00289 20 2 F 1S 1.99352 21 2S 0.97516 22 2PX 1.23990 23 2PY 1.23990 24 2PZ 0.70592 25 3S 0.99010 26 3PX 0.75311 27 3PY 0.75311 28 3PZ 0.52907 29 4XX 0.00430 30 4YY 0.00430 31 4ZZ 0.03211 32 4XY 0.00000 33 4XZ 0.00137 34 4YZ 0.00137 Condensed to atoms (all electrons): 1 2 1 Cl 16.661251 0.115505 2 F 0.115505 9.107739 Mulliken charges: 1 1 Cl 0.223244 2 F -0.223244 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.223244 2 F -0.223244 Electronic spatial extent (au): = 114.4850 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.3112 Tot= 1.3112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.2348 YY= -17.2348 ZZ= -15.3204 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6381 YY= -0.6381 ZZ= 1.2762 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.7157 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3759 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3759 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.9837 YYYY= -15.9837 ZZZZ= -79.1291 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.3279 XXZZ= -17.7142 YYZZ= -17.7142 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.216880880952D+01 E-N=-1.415776105081D+03 KE= 5.575958770636D+02 Symmetry A1 KE= 4.524283961884D+02 Symmetry A2 KE= 2.132437048240D-50 Symmetry B1 KE= 5.258374043759D+01 Symmetry B2 KE= 5.258374043759D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.641493 136.908304 2 O -24.744619 37.089446 3 O -9.550008 21.557414 4 O -7.320150 20.541949 5 O -7.301804 20.563493 6 O -7.301804 20.563493 7 O -1.164454 3.873503 8 O -0.846449 3.403844 9 O -0.485753 2.839738 10 O -0.432204 2.923805 11 O -0.432204 2.923805 12 O -0.351208 2.804572 13 O -0.351208 2.804572 14 V -0.203900 3.377597 15 V 0.327725 2.185015 16 V 0.391851 2.349196 17 V 0.417572 2.626934 18 V 0.417572 2.626934 19 V 0.759589 2.849981 20 V 0.760282 2.714825 21 V 0.760282 2.714825 22 V 0.815404 2.624273 23 V 0.815405 2.624273 24 V 1.069237 3.398765 25 V 1.217556 4.460861 26 V 1.217556 4.460861 27 V 1.543483 3.586879 28 V 1.844896 2.801022 29 V 1.844898 2.801022 30 V 1.847991 2.886190 31 V 1.847991 2.886190 32 V 2.086544 4.150426 33 V 3.619319 10.729814 34 V 4.158262 14.898455 Total kinetic energy from orbitals= 5.575958770636D+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: ClF optimisation Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -101.40107 2 Cl 1 S Cor( 2S) 2.00000 -9.77055 3 Cl 1 S Val( 3S) 1.97269 -0.85868 4 Cl 1 S Ryd( 4S) 0.00082 0.39953 5 Cl 1 S Ryd( 5S) 0.00000 4.13991 6 Cl 1 px Cor( 2p) 2.00000 -7.30165 7 Cl 1 px Val( 3p) 1.99973 -0.36968 8 Cl 1 px Ryd( 4p) 0.00032 0.42414 9 Cl 1 py Cor( 2p) 2.00000 -7.30165 10 Cl 1 py Val( 3p) 1.99973 -0.36968 11 Cl 1 py Ryd( 4p) 0.00032 0.42414 12 Cl 1 pz Cor( 2p) 1.99999 -7.31972 13 Cl 1 pz Val( 3p) 0.78771 -0.33024 14 Cl 1 pz Ryd( 4p) 0.00172 0.46259 15 Cl 1 dxy Ryd( 3d) 0.00000 0.81579 16 Cl 1 dxz Ryd( 3d) 0.00097 0.80962 17 Cl 1 dyz Ryd( 3d) 0.00097 0.80962 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.81580 19 Cl 1 dz2 Ryd( 3d) 0.00238 0.95546 20 F 2 S Cor( 1S) 2.00000 -24.63161 21 F 2 S Val( 2S) 1.97796 -1.24300 22 F 2 S Ryd( 3S) 0.00046 1.24425 23 F 2 S Ryd( 4S) 0.00000 3.43801 24 F 2 px Val( 2p) 1.99850 -0.41272 25 F 2 px Ryd( 3p) 0.00003 1.18397 26 F 2 py Val( 2p) 1.99850 -0.41272 27 F 2 py Ryd( 3p) 0.00003 1.18397 28 F 2 pz Val( 2p) 1.25438 -0.39161 29 F 2 pz Ryd( 3p) 0.00004 1.40226 30 F 2 dxy Ryd( 3d) 0.00000 1.84451 31 F 2 dxz Ryd( 3d) 0.00045 1.82449 32 F 2 dyz Ryd( 3d) 0.00045 1.82449 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.84451 34 F 2 dz2 Ryd( 3d) 0.00185 1.90366 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.23264 9.99999 6.75987 0.00750 16.76736 F 2 -0.23264 2.00000 7.22935 0.00330 9.23264 ======================================================================= * Total * 0.00000 11.99999 13.98921 0.01080 26.00000 Natural Population -------------------------------------------------------- Core 11.99999 ( 99.9999% of 12) Valence 13.98921 ( 99.9230% of 14) Natural Minimal Basis 25.98920 ( 99.9585% of 26) Natural Rydberg Basis 0.01080 ( 0.0415% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.97)3p( 4.79) F 2 [core]2S( 1.98)2p( 5.25) 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 25.99736 0.00264 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99999 (100.000% of 12) Valence Lewis 13.99738 ( 99.981% of 14) ================== ============================ Total Lewis 25.99736 ( 99.990% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00264 ( 0.010% of 26) ================== ============================ Total non-Lewis 0.00264 ( 0.010% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 38.26%) 0.6186*Cl 1 s( 2.26%)p43.14( 97.45%)d 0.13( 0.29%) 0.0000 0.0000 0.1468 -0.0322 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9860 0.0469 0.0000 0.0000 0.0000 0.0000 0.0542 ( 61.74%) 0.7857* F 2 s( 2.86%)p33.87( 97.00%)d 0.05( 0.14%) 0.0000 0.1681 -0.0191 0.0000 0.0000 0.0000 0.0000 0.0000 0.9849 0.0041 0.0000 0.0000 0.0000 0.0000 0.0374 2. (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 3. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4. (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 5. (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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 7. (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 8. (1.99995) LP ( 1)Cl 1 s( 97.81%)p 0.02( 2.18%)d 0.00( 0.00%) 0.0000 0.0000 0.9890 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1477 0.0033 0.0000 0.0000 0.0000 0.0000 0.0067 9. (1.99989) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 0.0000 10. (1.99989) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 0.0000 0.0000 11. (1.99992) LP ( 1) F 2 s( 97.16%)p 0.03( 2.84%)d 0.00( 0.00%) 0.0000 0.9857 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1685 0.0025 0.0000 0.0000 0.0000 0.0000 0.0061 12. (1.99886) LP ( 2) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 0.0000 13. (1.99886) LP ( 3) F 2 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0134 0.0000 0.0000 14. (0.00114) RY*( 1)Cl 1 s( 0.00%)p 1.00( 15.03%)d 5.65( 84.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 -0.3876 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9218 0.0000 0.0000 0.0000 15. (0.00114) RY*( 2)Cl 1 s( 0.00%)p 1.00( 15.03%)d 5.65( 84.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0048 -0.3876 0.0000 0.0000 0.0000 0.0000 0.0000 0.9218 0.0000 0.0000 16. (0.00008) RY*( 3)Cl 1 s( 20.59%)p 0.66( 13.50%)d 3.20( 65.91%) 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 18. (0.00000) RY*( 5)Cl 1 s( 3.22%)p26.89( 86.58%)d 3.17( 10.20%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 76.50%)p 0.00( 0.29%)d 0.30( 23.22%) 21. (0.00000) RY*( 8)Cl 1 s( 99.62%)p 0.00( 0.00%)d 0.00( 0.38%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 0.00%)p 1.00( 84.97%)d 0.18( 15.03%) 24. (0.00011) RY*( 1) F 2 s( 0.00%)p 1.00( 21.86%)d 3.57( 78.14%) 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.4674 0.0000 0.0000 0.0000 0.0000 0.0000 0.8840 0.0000 0.0000 0.0000 25. (0.00011) RY*( 2) F 2 s( 0.00%)p 1.00( 21.86%)d 3.57( 78.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0123 -0.4674 0.0000 0.0000 0.0000 0.0000 0.8840 0.0000 0.0000 26. (0.00006) RY*( 3) F 2 s( 11.83%)p 0.34( 4.01%)d 7.11( 84.16%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 78.16%)d 0.28( 21.84%) 28. (0.00000) RY*( 5) F 2 s( 0.48%)p99.99( 96.15%)d 7.07( 3.37%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 87.94%)p 0.00( 0.00%)d 0.14( 12.05%) 31. (0.00000) RY*( 8) F 2 s( 99.73%)p 0.00( 0.00%)d 0.00( 0.27%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 78.16%)d 0.28( 21.84%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 61.74%) 0.7857*Cl 1 s( 2.26%)p43.14( 97.45%)d 0.13( 0.29%) ( 38.26%) -0.6186* F 2 s( 2.86%)p33.87( 97.00%)d 0.05( 0.14%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 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 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 0.85 1.18 0.028 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 0.85 1.18 0.028 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.56293 2. CR ( 1)Cl 1 2.00000 -101.40107 3. CR ( 2)Cl 1 2.00000 -9.77055 4. CR ( 3)Cl 1 2.00000 -7.30165 5. CR ( 4)Cl 1 2.00000 -7.30165 6. CR ( 5)Cl 1 1.99999 -7.31972 7. CR ( 1) F 2 2.00000 -24.63161 8. LP ( 1)Cl 1 1.99995 -0.85199 9. LP ( 2)Cl 1 1.99989 -0.36974 10. LP ( 3)Cl 1 1.99989 -0.36974 11. LP ( 1) F 2 1.99992 -1.21484 12. LP ( 2) F 2 1.99886 -0.41303 14(v) 13. LP ( 3) F 2 1.99886 -0.41303 15(v) 14. RY*( 1)Cl 1 0.00114 0.76878 15. RY*( 2)Cl 1 0.00114 0.76878 16. RY*( 3)Cl 1 0.00008 0.97480 17. RY*( 4)Cl 1 0.00000 0.46505 18. RY*( 5)Cl 1 0.00000 0.43421 19. RY*( 6)Cl 1 0.00000 0.81579 20. RY*( 7)Cl 1 0.00000 0.41346 21. RY*( 8)Cl 1 0.00000 4.12966 22. RY*( 9)Cl 1 0.00000 0.81580 23. RY*( 10)Cl 1 0.00000 0.46505 24. RY*( 1) F 2 0.00011 1.67528 25. RY*( 2) F 2 0.00011 1.67528 26. RY*( 3) F 2 0.00006 1.74729 27. RY*( 4) F 2 0.00000 1.33350 28. RY*( 5) F 2 0.00000 1.39431 29. RY*( 6) F 2 0.00000 1.84451 30. RY*( 7) F 2 0.00000 1.41131 31. RY*( 8) F 2 0.00000 3.43496 32. RY*( 9) F 2 0.00000 1.84451 33. RY*( 10) F 2 0.00000 1.33350 34. BD*( 1)Cl 1 - F 2 0.00000 -0.18811 ------------------------------- Total Lewis 25.99736 ( 99.9899%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00264 ( 0.0101%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.071706377 2 9 0.000000000 0.000000000 0.071706377 ------------------------------------------------------------------- Cartesian Forces: Max 0.071706377 RMS 0.041399696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.071706377 RMS 0.071706377 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R1 0.18557 ITU= 0 Eigenvalues --- 0.18557 RFO step: Lambda=-2.44792147D-02 EMin= 1.85568554D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.879 Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.10000000 Iteration 2 RMS(Cart)= 0.07071068 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62827 -0.07171 0.00000 -0.30000 -0.30000 3.32827 Item Value Threshold Converged? Maximum Force 0.071706 0.000450 NO RMS Force 0.071706 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.212132 0.001200 NO Predicted change in Energy=-1.316133D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.585239 2 9 0 0.000000 0.000000 -1.176008 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.609662 2 9 0 0.000000 0.000000 -1.151584 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 13.2345322 13.2345322 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 45.9697705023 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.34D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_ClF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. 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) = -559.938628188 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0039 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.040558735 2 9 0.000000000 0.000000000 0.040558735 ------------------------------------------------------------------- Cartesian Forces: Max 0.040558735 RMS 0.023416596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040558735 RMS 0.040558735 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.77D-02 DEPred=-1.32D-02 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.34D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.10383 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10383 RFO step: Lambda= 0.00000000D+00 EMin= 1.03825472D-01 Quartic linear search produced a step of 0.63911. Iteration 1 RMS(Cart)= 0.13557519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32827 -0.04056 -0.19173 0.00000 -0.19173 3.13654 Item Value Threshold Converged? Maximum Force 0.040559 0.000450 NO RMS Force 0.040559 0.000300 NO Maximum Displacement 0.095866 0.001800 NO RMS Displacement 0.135575 0.001200 NO Predicted change in Energy=-5.868041D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.534509 2 9 0 0.000000 0.000000 -1.125278 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.574541 2 9 0 0.000000 0.000000 -1.085245 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.9020013 14.9020013 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.7798360860 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.11D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_ClF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. 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) = -559.942687290 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.002229406 2 9 0.000000000 0.000000000 -0.002229406 ------------------------------------------------------------------- Cartesian Forces: Max 0.002229406 RMS 0.001287148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002229406 RMS 0.002229406 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.06D-03 DEPred=-5.87D-03 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7520D-01 Trust test= 6.92D-01 RLast= 1.92D-01 DXMaxT set to 5.75D-01 The second derivative matrix: R1 R1 0.22317 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.22317 RFO step: Lambda= 0.00000000D+00 EMin= 2.23166089D-01 Quartic linear search produced a step of -0.04066. Iteration 1 RMS(Cart)= 0.00551198 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13654 0.00223 0.00780 0.00000 0.00780 3.14434 Item Value Threshold Converged? Maximum Force 0.002229 0.000450 NO RMS Force 0.002229 0.000300 NO Maximum Displacement 0.003898 0.001800 NO RMS Displacement 0.005512 0.001200 NO Predicted change in Energy=-1.059826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.536571 2 9 0 0.000000 0.000000 -1.127340 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.575969 2 9 0 0.000000 0.000000 -1.087942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8282059 14.8282059 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6589062346 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_ClF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. 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. SCF Done: E(RB3LYP) = -559.942695887 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000015420 2 9 0.000000000 0.000000000 0.000015420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015420 RMS 0.000008903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015420 RMS 0.000015420 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -8.60D-06 DEPred=-1.06D-05 R= 8.11D-01 TightC=F SS= 1.41D+00 RLast= 7.80D-03 DXNew= 9.6736D-01 2.3385D-02 Trust test= 8.11D-01 RLast= 7.80D-03 DXMaxT set to 5.75D-01 The second derivative matrix: R1 R1 0.28798 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.28798 RFO step: Lambda= 0.00000000D+00 EMin= 2.87978776D-01 Quartic linear search produced a step of -0.00695. Iteration 1 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14434 -0.00002 -0.00005 0.00000 -0.00005 3.14428 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.128032D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.536571 2 9 0 0.000000 0.000000 -1.127340 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.575969 2 9 0 0.000000 0.000000 -1.087942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8282059 14.8282059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 Alpha occ. eigenvalues -- -7.29211 -1.21878 -0.83308 -0.52320 -0.46721 Alpha occ. eigenvalues -- -0.46721 -0.32851 -0.32851 Alpha virt. eigenvalues -- -0.12134 0.32016 0.38370 0.41872 0.41872 Alpha virt. eigenvalues -- 0.74340 0.74340 0.81964 0.81964 0.86633 Alpha virt. eigenvalues -- 1.12574 1.24288 1.24288 1.57384 1.82425 Alpha virt. eigenvalues -- 1.82425 1.90408 1.90408 2.45232 3.72126 Alpha virt. eigenvalues -- 4.23960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 1 1 Cl 1S 0.99600 -0.00001 -0.28471 -0.00234 0.00000 2 2S 0.01516 0.00003 1.02231 0.00864 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.99133 5 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 6 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02748 9 3PZ 0.00000 -0.00029 -0.00140 0.03090 0.00000 10 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00724 13 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 14 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 15 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 16 5ZZ 0.00759 0.00065 -0.01493 -0.00262 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 -0.00052 20 2 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 21 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.00002 24 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 25 3S -0.00016 0.01484 0.00074 0.00186 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00021 28 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 29 4XX 0.00008 -0.00790 0.00009 -0.00105 0.00000 30 4YY 0.00008 -0.00790 0.00009 -0.00105 0.00000 31 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 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 -0.00053 6 7 8 9 10 O O O O O Eigenvalues -- -7.29211 -1.21878 -0.83308 -0.52320 -0.46721 1 1 Cl 1S 0.00000 0.02107 0.08197 -0.02048 0.00000 2 2S 0.00000 -0.09380 -0.36590 0.09631 0.00000 3 2PX 0.99133 0.00000 0.00000 0.00000 -0.13698 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.04540 0.00022 0.18397 0.00000 6 3S 0.00000 0.17853 0.76561 -0.19580 0.00000 7 3PX 0.02748 0.00000 0.00000 0.00000 0.34525 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.09443 -0.00455 -0.46013 0.00000 10 4S 0.00000 0.03437 0.27407 -0.17146 0.00000 11 4PX -0.00724 0.00000 0.00000 0.00000 0.16960 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00193 0.01857 -0.11702 0.00000 14 5XX 0.00000 -0.01385 -0.01341 -0.01326 0.00000 15 5YY 0.00000 -0.01385 -0.01341 -0.01326 0.00000 16 5ZZ 0.00000 0.02796 0.00384 0.05191 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00052 0.00000 0.00000 0.00000 -0.03833 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.22158 0.08102 0.04258 0.00000 21 2S 0.00000 0.49571 -0.17797 -0.07885 0.00000 22 2PX -0.00002 0.00000 0.00000 0.00000 0.56810 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.07812 0.14005 0.49354 0.00000 25 3S 0.00000 0.47749 -0.23716 -0.16651 0.00000 26 3PX 0.00021 0.00000 0.00000 0.00000 0.39020 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.05369 0.07754 0.32955 0.00000 29 4XX 0.00000 0.00450 -0.00088 0.00202 0.00000 30 4YY 0.00000 0.00450 -0.00088 0.00202 0.00000 31 4ZZ 0.00000 0.03306 0.01237 0.03800 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00053 0.00000 0.00000 0.00000 0.02528 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.46721 -0.32851 -0.32851 -0.12134 0.32016 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.02023 -0.06843 2 2S 0.00000 0.00000 0.00000 0.08930 0.07820 3 2PX 0.00000 0.00000 -0.26152 0.00000 0.00000 4 2PY -0.13698 -0.26152 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.23369 -0.00542 6 3S 0.00000 0.00000 0.00000 -0.22490 -1.40994 7 3PX 0.00000 0.00000 0.68620 0.00000 0.00000 8 3PY 0.34525 0.68620 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.62925 0.04508 10 4S 0.00000 0.00000 0.00000 -0.16424 1.90590 11 4PX 0.00000 0.00000 0.33478 0.00000 0.00000 12 4PY 0.16960 0.33478 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.53868 -0.34664 14 5XX 0.00000 0.00000 0.00000 -0.03971 -0.04023 15 5YY 0.00000 0.00000 0.00000 -0.03971 -0.04023 16 5ZZ 0.00000 0.00000 0.00000 0.09452 -0.20286 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01797 0.00000 0.00000 19 5YZ -0.03833 0.01797 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.05381 0.02530 21 2S 0.00000 0.00000 0.00000 0.08049 -0.02996 22 2PX 0.00000 0.00000 -0.36773 0.00000 0.00000 23 2PY 0.56810 -0.36773 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.44060 0.08824 25 3S 0.00000 0.00000 0.00000 0.41311 -0.40857 26 3PX 0.00000 0.00000 -0.27168 0.00000 0.00000 27 3PY 0.39020 -0.27168 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.41137 -0.18290 29 4XX 0.00000 0.00000 0.00000 -0.02317 0.03283 30 4YY 0.00000 0.00000 0.00000 -0.02317 0.03283 31 4ZZ 0.00000 0.00000 0.00000 -0.01531 -0.06494 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00082 0.00000 0.00000 34 4YZ 0.02528 -0.00082 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.38370 0.41872 0.41872 0.74340 0.74340 1 1 Cl 1S -0.01169 0.00000 0.00000 0.00000 0.00000 2 2S 0.03540 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.29055 -0.02595 0.00000 4 2PY 0.00000 0.29055 0.00000 0.00000 -0.02595 5 2PZ 0.27766 0.00000 0.00000 0.00000 0.00000 6 3S -0.17509 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.13435 0.09204 0.00000 8 3PY 0.00000 -1.13435 0.00000 0.00000 0.09204 9 3PZ -1.07826 0.00000 0.00000 0.00000 0.00000 10 4S 0.05222 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.27198 -0.03313 0.00000 12 4PY 0.00000 1.27198 0.00000 0.00000 -0.03313 13 4PZ 1.40342 0.00000 0.00000 0.00000 0.00000 14 5XX -0.05296 0.00000 0.00000 0.00000 0.00000 15 5YY -0.05296 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.06465 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.06794 0.89897 0.00000 19 5YZ 0.00000 0.06794 0.00000 0.00000 0.89897 20 2 F 1S -0.02079 0.00000 0.00000 0.00000 0.00000 21 2S -0.10664 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.05886 0.32570 0.00000 23 2PY 0.00000 -0.05886 0.00000 0.00000 0.32570 24 2PZ -0.19293 0.00000 0.00000 0.00000 0.00000 25 3S 0.64638 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.09965 -0.22317 0.00000 27 3PY 0.00000 -0.09965 0.00000 0.00000 -0.22317 28 3PZ 0.12534 0.00000 0.00000 0.00000 0.00000 29 4XX -0.08490 0.00000 0.00000 0.00000 0.00000 30 4YY -0.08490 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.01630 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.03007 -0.15398 0.00000 34 4YZ 0.00000 -0.03007 0.00000 0.00000 -0.15398 21 22 23 24 25 V V V V V Eigenvalues -- 0.81964 0.81964 0.86633 1.12574 1.24288 1 1 Cl 1S 0.00000 0.00000 -0.00663 0.01342 0.00000 2 2S 0.00000 0.00000 0.00961 0.00093 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.01338 5 2PZ 0.00000 0.00000 -0.02891 0.05584 0.00000 6 3S 0.00000 0.00000 -0.14035 0.33225 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.07393 9 3PZ 0.00000 0.00000 0.15195 -0.27859 0.00000 10 4S 0.00000 0.00000 0.11561 -0.50864 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.26808 13 4PZ 0.00000 0.00000 -0.16167 0.51607 0.00000 14 5XX 0.00000 0.86444 -0.41928 0.19854 0.00000 15 5YY 0.00000 -0.86444 -0.41928 0.19854 0.00000 16 5ZZ 0.00000 0.00000 0.81129 -0.31540 0.00000 17 5XY 0.99817 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 0.33463 20 2 F 1S 0.00000 0.00000 -0.00760 -0.08429 0.00000 21 2S 0.00000 0.00000 -0.97468 -1.15506 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.87752 24 2PZ 0.00000 0.00000 -0.06353 0.72052 0.00000 25 3S 0.00000 0.00000 1.54836 2.58422 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 1.08881 28 3PZ 0.00000 0.00000 -0.15838 -0.63104 0.00000 29 4XX 0.00000 0.03687 -0.41141 -0.56162 0.00000 30 4YY 0.00000 -0.03687 -0.41141 -0.56162 0.00000 31 4ZZ 0.00000 0.00000 -0.32544 -0.53872 0.00000 32 4XY 0.04258 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 -0.14187 26 27 28 29 30 V V V V V Eigenvalues -- 1.24288 1.57384 1.82425 1.82425 1.90408 1 1 Cl 1S 0.00000 0.00885 0.00000 0.00000 0.00000 2 2S 0.00000 0.02433 0.00000 0.00000 0.00000 3 2PX -0.01338 0.00000 0.00000 0.00000 0.02430 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00585 0.00000 0.00000 0.00000 6 3S 0.00000 0.32344 0.00000 0.00000 0.00000 7 3PX 0.07393 0.00000 0.00000 0.00000 -0.05997 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.06249 0.00000 0.00000 0.00000 10 4S 0.00000 -0.93449 0.00000 0.00000 0.00000 11 4PX -0.26808 0.00000 0.00000 0.00000 -0.11864 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.76111 0.00000 0.00000 0.00000 14 5XX 0.00000 0.16006 -0.05567 0.00000 0.00000 15 5YY 0.00000 0.16006 0.05567 0.00000 0.00000 16 5ZZ 0.00000 -0.37485 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06428 0.00000 18 5XZ 0.33463 0.00000 0.00000 0.00000 0.34923 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.09582 0.00000 0.00000 0.00000 21 2S 0.00000 -1.39239 0.00000 0.00000 0.00000 22 2PX -0.87752 0.00000 0.00000 0.00000 -0.11543 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.48770 0.00000 0.00000 0.00000 25 3S 0.00000 3.15046 0.00000 0.00000 0.00000 26 3PX 1.08881 0.00000 0.00000 0.00000 0.17725 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.03247 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.30587 0.86544 0.00000 0.00000 30 4YY 0.00000 -0.30587 -0.86544 0.00000 0.00000 31 4ZZ 0.00000 -1.09377 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.99933 0.00000 33 4XZ -0.14187 0.00000 0.00000 0.00000 0.99686 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 V V V V Eigenvalues -- 1.90408 2.45232 3.72126 4.23960 1 1 Cl 1S 0.00000 -0.03550 0.00996 0.16824 2 2S 0.00000 0.17638 -0.01693 -0.78816 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.02430 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.15926 -0.02006 -0.03733 6 3S 0.00000 -0.71966 0.36273 5.48906 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY -0.05997 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.67184 0.19313 0.15714 10 4S 0.00000 -0.52314 -0.72643 0.03917 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY -0.11864 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.30181 0.56653 -0.00811 14 5XX 0.00000 0.55803 -0.02787 -2.40230 15 5YY 0.00000 0.55803 -0.02787 -2.40230 16 5ZZ 0.00000 -0.47287 -0.33421 -2.58111 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.34923 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00590 -0.59553 0.02706 21 2S 0.00000 -0.95552 -1.38001 -0.09353 22 2PX 0.00000 0.00000 0.00000 0.00000 23 2PY -0.11543 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.38174 -0.21957 -0.06932 25 3S 0.00000 1.69336 6.61460 -0.11938 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY 0.17725 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.01542 0.66142 0.20069 29 4XX 0.00000 -0.60132 -2.45956 -0.00792 30 4YY 0.00000 -0.60132 -2.45956 -0.00792 31 4ZZ 0.00000 0.82853 -2.08398 0.35281 32 4XY 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.99686 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16133 2 2S -0.61985 2.39476 3 2PX 0.00000 0.00000 2.13978 4 2PY 0.00000 0.00000 0.00000 2.13978 5 2PZ -0.00586 0.02783 0.00000 0.00000 2.03362 6 3S 0.05791 -0.48399 0.00000 0.00000 -0.05539 7 3PX 0.00000 0.00000 -0.39900 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.39900 0.00000 9 3PZ 0.01478 -0.06991 0.00000 0.00000 -0.11665 10 4S 0.06282 -0.26268 0.00000 0.00000 -0.06264 11 4PX 0.00000 0.00000 -0.23593 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.23593 0.00000 13 4PZ 0.00784 -0.03625 0.00000 0.00000 -0.05676 14 5XX 0.02234 -0.02404 0.00000 0.00000 -0.00497 15 5YY 0.02234 -0.02404 0.00000 0.00000 -0.00497 16 5ZZ 0.02331 -0.02839 0.00000 0.00000 0.01668 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00008 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00008 0.00000 20 2 F 1S 0.00225 -0.00959 0.00000 0.00000 -0.00430 21 2S -0.00482 0.02197 0.00000 0.00000 0.01380 22 2PX 0.00000 0.00000 0.03666 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.03666 0.00000 24 2PZ 0.00606 -0.02183 0.00000 0.00000 0.18789 25 3S -0.01270 0.05344 0.00000 0.00000 -0.01434 26 3PX 0.00000 0.00000 0.03562 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.03562 0.00000 28 3PZ 0.00239 -0.00643 0.00000 0.00000 0.13407 29 4XX 0.00006 0.00037 0.00000 0.00000 -0.00094 30 4YY 0.00006 0.00037 0.00000 0.00000 -0.00094 31 4ZZ 0.00253 -0.01061 0.00000 0.00000 0.02130 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00754 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00754 0.00000 6 7 8 9 10 6 3S 1.32413 7 3PX 0.00000 1.18164 8 3PY 0.00000 0.00000 1.18164 9 3PZ 0.13933 0.00000 0.00000 0.44323 10 4S 0.49740 0.00000 0.00000 0.14874 0.21164 11 4PX 0.00000 0.57617 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.57617 0.00000 0.00000 13 4PZ 0.07496 0.00000 0.00000 0.10672 0.05045 14 5XX -0.02303 0.00000 0.00000 0.01501 -0.00337 15 5YY -0.02303 0.00000 0.00000 0.01501 -0.00337 16 5ZZ -0.00694 0.00000 0.00000 -0.05321 -0.01341 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00184 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00184 0.00000 0.00000 20 2 F 1S 0.02722 0.00000 0.00000 0.00135 0.01332 21 2S -0.06466 0.00000 0.00000 -0.01952 -0.03646 22 2PX 0.00000 -0.11241 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.11241 0.00000 0.00000 24 2PZ 0.04909 0.00000 0.00000 -0.47024 -0.08711 25 3S -0.12735 0.00000 0.00000 0.06531 -0.04012 26 3PX 0.00000 -0.10341 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10341 0.00000 0.00000 28 3PZ 0.00864 0.00000 0.00000 -0.31386 -0.06679 29 4XX -0.00052 0.00000 0.00000 -0.00277 -0.00086 30 4YY -0.00052 0.00000 0.00000 -0.00277 -0.00086 31 4ZZ 0.01568 0.00000 0.00000 -0.04119 -0.00395 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.01630 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01630 0.00000 0.00000 11 12 13 14 15 11 4PX 0.28180 12 4PY 0.00000 0.28180 13 4PZ 0.00000 0.00000 0.02818 14 5XX 0.00000 0.00000 0.00254 0.00177 15 5YY 0.00000 0.00000 0.00254 0.00177 0.00177 16 5ZZ 0.00000 0.00000 -0.01187 -0.00164 -0.00164 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00096 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00096 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00677 0.00322 0.00322 21 2S 0.00000 0.00000 0.01380 -0.00686 -0.00686 22 2PX -0.05352 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.05352 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.11000 -0.01901 -0.01901 25 3S 0.00000 0.00000 0.03200 -0.00247 -0.00247 26 3PX -0.04955 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.04955 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.07410 -0.01225 -0.01225 29 4XX 0.00000 0.00000 -0.00048 -0.00016 -0.00016 30 4YY 0.00000 0.00000 -0.00048 -0.00016 -0.00016 31 4ZZ 0.00000 0.00000 -0.00835 -0.00221 -0.00221 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00803 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00803 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00756 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00359 19 5YZ 0.00000 0.00000 0.00000 0.00359 20 2 F 1S -0.00606 0.00000 0.00000 0.00000 2.08725 21 2S 0.01820 0.00000 0.00000 0.00000 -0.21627 22 2PX 0.00000 0.00000 -0.05677 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.05677 0.00000 24 2PZ 0.05669 0.00000 0.00000 0.00000 0.03145 25 3S 0.00758 0.00000 0.00000 0.00000 -0.23474 26 3PX 0.00000 0.00000 -0.03968 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.03968 0.00000 28 3PZ 0.03784 0.00000 0.00000 0.00000 0.01660 29 4XX 0.00045 0.00000 0.00000 0.00000 -0.01765 30 4YY 0.00045 0.00000 0.00000 0.00000 -0.01765 31 4ZZ 0.00591 0.00000 0.00000 0.00000 -0.02543 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00197 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00197 0.00000 21 22 23 24 25 21 2S 0.56802 22 2PX 0.00000 0.91592 23 2PY 0.00000 0.00000 0.91592 24 2PZ -0.05020 0.00000 0.00000 0.53859 25 3S 0.58465 0.00000 0.00000 -0.15616 0.62438 26 3PX 0.00000 0.64315 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.64315 0.00000 0.00000 28 3PZ -0.02636 0.00000 0.00000 0.35539 -0.09524 29 4XX 0.00415 0.00000 0.00000 0.00244 0.00380 30 4YY 0.00415 0.00000 0.00000 0.00244 0.00380 31 4ZZ 0.02206 0.00000 0.00000 0.04613 0.01281 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.02932 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.02932 0.00000 0.00000 26 27 28 29 30 26 3PX 0.45213 27 3PY 0.00000 0.45213 28 3PZ 0.00000 0.00000 0.23503 29 4XX 0.00000 0.00000 0.00167 0.00018 30 4YY 0.00000 0.00000 0.00167 0.00018 0.00018 31 4ZZ 0.00000 0.00000 0.03054 0.00055 0.00055 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.02017 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.02017 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00552 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16133 2 2S -0.16562 2.39476 3 2PX 0.00000 0.00000 2.13978 4 2PY 0.00000 0.00000 0.00000 2.13978 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.03362 6 3S 0.00065 -0.16253 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12985 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12985 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03796 10 4S 0.00214 -0.06715 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01684 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01684 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 14 5XX 0.00006 -0.00369 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00369 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00435 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 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00014 25 3S -0.00003 0.00105 0.00000 0.00000 0.00022 26 3PX 0.00000 0.00000 0.00029 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00029 0.00000 28 3PZ 0.00002 -0.00042 0.00000 0.00000 -0.00574 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 -0.00017 0.00000 0.00000 -0.00042 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 7 8 9 10 6 3S 1.32413 7 3PX 0.00000 1.18164 8 3PY 0.00000 0.00000 1.18164 9 3PZ 0.00000 0.00000 0.00000 0.44323 10 4S 0.41079 0.00000 0.00000 0.00000 0.21164 11 4PX 0.00000 0.35972 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.35972 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.06663 0.00000 14 5XX -0.01672 0.00000 0.00000 0.00000 -0.00205 15 5YY -0.01672 0.00000 0.00000 0.00000 -0.00205 16 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.00816 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 0.00010 0.00000 0.00000 -0.00001 0.00029 21 2S -0.00247 0.00000 0.00000 0.00166 -0.00487 22 2PX 0.00000 -0.00191 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00191 0.00000 0.00000 24 2PZ 0.00236 0.00000 0.00000 0.04478 -0.00617 25 3S -0.01965 0.00000 0.00000 -0.01517 -0.01255 26 3PX 0.00000 -0.01277 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.01277 0.00000 0.00000 28 3PZ 0.00268 0.00000 0.00000 0.11650 -0.02240 29 4XX -0.00003 0.00000 0.00000 0.00026 -0.00015 30 4YY -0.00003 0.00000 0.00000 0.00026 -0.00015 31 4ZZ 0.00295 0.00000 0.00000 0.01243 -0.00101 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4PX 0.28180 12 4PY 0.00000 0.28180 13 4PZ 0.00000 0.00000 0.02818 14 5XX 0.00000 0.00000 0.00000 0.00177 15 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 16 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 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 0.00035 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00394 -0.00003 -0.00003 22 2PX -0.00319 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00319 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.01029 -0.00012 -0.00012 25 3S 0.00000 0.00000 -0.01700 -0.00016 -0.00016 26 3PX -0.01399 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01399 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.02128 -0.00201 -0.00201 29 4XX 0.00000 0.00000 0.00017 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00017 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00323 -0.00013 -0.00013 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00090 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00090 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00756 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00359 19 5YZ 0.00000 0.00000 0.00000 0.00359 20 2 F 1S -0.00003 0.00000 0.00000 0.00000 2.08725 21 2S 0.00120 0.00000 0.00000 0.00000 -0.05284 22 2PX 0.00000 0.00000 0.00117 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00117 0.00000 24 2PZ 0.00553 0.00000 0.00000 0.00000 0.00000 25 3S 0.00160 0.00000 0.00000 0.00000 -0.04029 26 3PX 0.00000 0.00000 0.00538 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00538 0.00000 28 3PZ 0.01448 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00003 0.00000 0.00000 0.00000 -0.00041 30 4YY 0.00003 0.00000 0.00000 0.00000 -0.00041 31 4ZZ 0.00198 0.00000 0.00000 0.00000 -0.00059 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00028 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 21 22 23 24 25 21 2S 0.56802 22 2PX 0.00000 0.91592 23 2PY 0.00000 0.00000 0.91592 24 2PZ 0.00000 0.00000 0.00000 0.53859 25 3S 0.44639 0.00000 0.00000 0.00000 0.62438 26 3PX 0.00000 0.32126 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32126 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17752 0.00000 29 4XX 0.00186 0.00000 0.00000 0.00000 0.00270 30 4YY 0.00186 0.00000 0.00000 0.00000 0.00270 31 4ZZ 0.00987 0.00000 0.00000 0.00000 0.00908 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 26 27 28 29 30 26 3PX 0.45213 27 3PY 0.00000 0.45213 28 3PZ 0.00000 0.00000 0.23503 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00018 0.00018 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 31 32 33 34 31 4ZZ 0.00552 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98818 3 2PX 1.99335 4 2PY 1.99335 5 2PZ 1.98552 6 3S 1.52047 7 3PX 1.39835 8 3PY 1.39835 9 3PZ 0.63261 10 4S 0.49814 11 4PX 0.60839 12 4PY 0.60839 13 4PZ 0.10534 14 5XX -0.02304 15 5YY -0.02304 16 5ZZ 0.01379 17 5XY 0.00000 18 5XZ 0.01042 19 5YZ 0.01042 20 2 F 1S 1.99343 21 2S 0.96668 22 2PX 1.23325 23 2PY 1.23325 24 2PZ 0.77252 25 3S 0.98310 26 3PX 0.75230 27 3PY 0.75230 28 3PZ 0.53494 29 4XX 0.00485 30 4YY 0.00485 31 4ZZ 0.04299 32 4XY 0.00000 33 4XZ 0.00395 34 4YZ 0.00395 Condensed to atoms (all electrons): 1 2 1 Cl 16.633870 0.083780 2 F 0.083780 9.198569 Mulliken charges: 1 1 Cl 0.282350 2 F -0.282350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282350 2 F -0.282350 Electronic spatial extent (au): = 95.1515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9779 Tot= 0.9779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1090 YY= -17.1090 ZZ= -15.5095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5332 YY= -0.5332 ZZ= 1.0663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3787 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8620 YYYY= -15.8620 ZZZZ= -62.5940 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4649 YYZZ= -14.4649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.865890623455D+01 E-N=-1.428924484676D+03 KE= 5.578701304509D+02 Symmetry A1 KE= 4.526831836342D+02 Symmetry A2 KE=-1.169194065467D-50 Symmetry B1 KE= 5.259347340835D+01 Symmetry B2 KE= 5.259347340835D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630721 136.907992 2 O -24.744148 37.086592 3 O -9.540552 21.555693 4 O -7.310668 20.531032 5 O -7.292114 20.562403 6 O -7.292114 20.562403 7 O -1.218785 3.708456 8 O -0.833078 3.530967 9 O -0.523204 3.020860 10 O -0.467209 2.842488 11 O -0.467209 2.842488 12 O -0.328507 2.891847 13 O -0.328507 2.891847 14 V -0.121339 3.374367 15 V 0.320161 2.043531 16 V 0.383700 2.666986 17 V 0.418721 2.581594 18 V 0.418721 2.581594 19 V 0.743400 2.822910 20 V 0.743400 2.822910 21 V 0.819636 2.620001 22 V 0.819639 2.620001 23 V 0.866326 2.870175 24 V 1.125739 3.832506 25 V 1.242880 4.358745 26 V 1.242880 4.358745 27 V 1.573840 3.246342 28 V 1.824251 2.807802 29 V 1.824251 2.807802 30 V 1.904083 3.104038 31 V 1.904083 3.104038 32 V 2.452323 5.454954 33 V 3.721260 10.990406 34 V 4.239600 14.740830 Total kinetic energy from orbitals= 5.578701304509D+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: ClF optimisation Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.36458 2 Cl 1 S Cor( 2S) 1.99999 -10.75184 3 Cl 1 S Val( 3S) 1.93571 -0.86819 4 Cl 1 S Ryd( 4S) 0.00439 0.41426 5 Cl 1 S Ryd( 5S) 0.00000 4.18462 6 Cl 1 px Cor( 2p) 2.00000 -7.29133 7 Cl 1 px Val( 3p) 1.99914 -0.36295 8 Cl 1 px Ryd( 4p) 0.00051 0.42525 9 Cl 1 py Cor( 2p) 2.00000 -7.29133 10 Cl 1 py Val( 3p) 1.99914 -0.36295 11 Cl 1 py Ryd( 4p) 0.00051 0.42525 12 Cl 1 pz Cor( 2p) 1.99999 -7.30878 13 Cl 1 pz Val( 3p) 0.73433 -0.30049 14 Cl 1 pz Ryd( 4p) 0.00586 0.47958 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82250 16 Cl 1 dxz Ryd( 3d) 0.00318 0.85892 17 Cl 1 dyz Ryd( 3d) 0.00318 0.85892 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82251 19 Cl 1 dz2 Ryd( 3d) 0.00518 1.08718 20 F 2 S Cor( 1S) 1.99999 -24.60596 21 F 2 S Val( 2S) 1.94573 -1.26474 22 F 2 S Ryd( 3S) 0.00109 1.66517 23 F 2 S Ryd( 4S) 0.00002 3.21841 24 F 2 px Val( 2p) 1.99546 -0.42992 25 F 2 px Ryd( 3p) 0.00007 1.19561 26 F 2 py Val( 2p) 1.99546 -0.42992 27 F 2 py Ryd( 3p) 0.00007 1.19561 28 F 2 pz Val( 2p) 1.36277 -0.42397 29 F 2 pz Ryd( 3p) 0.00003 1.52287 30 F 2 dxy Ryd( 3d) 0.00000 1.82138 31 F 2 dxz Ryd( 3d) 0.00164 1.82568 32 F 2 dyz Ryd( 3d) 0.00164 1.82568 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.82138 34 F 2 dz2 Ryd( 3d) 0.00493 2.07691 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.30890 9.99997 6.66833 0.02280 16.69110 F 2 -0.30890 1.99999 7.29941 0.00950 9.30890 ======================================================================= * Total * 0.00000 11.99996 13.96774 0.03230 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96774 ( 99.7696% of 14) Natural Minimal Basis 25.96770 ( 99.8758% of 26) Natural Rydberg Basis 0.03230 ( 0.1242% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) F 2 [core]2S( 1.95)2p( 5.35)3d( 0.01) 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 25.99263 0.00737 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99267 ( 99.948% of 14) ================== ============================ Total Lewis 25.99263 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00737 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00737 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 34.26%) 0.5854*Cl 1 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) 0.0000 0.0000 0.2182 -0.0783 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9645 0.0921 0.0000 0.0000 0.0000 0.0000 0.0864 ( 65.74%) 0.8108* F 2 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) 0.0000 0.2790 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9579 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 2. (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 3. (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 4. (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 5. (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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 7. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) LP ( 1)Cl 1 s( 95.16%)p 0.05( 4.84%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2200 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 9. (1.99965) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 10. (1.99965) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 11. (1.99978) LP ( 1) F 2 s( 92.18%)p 0.08( 7.82%)d 0.00( 0.00%) 0.0000 0.9601 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2796 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 12. (1.99682) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 13. (1.99682) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 14. (0.00318) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.12%)d88.00( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 15. (0.00318) RY*( 2)Cl 1 s( 0.00%)p 1.00( 1.12%)d88.00( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 16. (0.00022) RY*( 3)Cl 1 s( 53.39%)p 0.36( 19.41%)d 0.51( 27.20%) 0.0000 0.0000 0.0074 0.7271 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0524 -0.4375 0.0000 0.0000 0.0000 0.0000 0.5215 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 18. (0.00000) RY*( 5)Cl 1 s( 13.00%)p 6.20( 80.57%)d 0.49( 6.43%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 33.30%)p 0.04( 1.30%)d 1.96( 65.41%) 24. (0.00035) RY*( 1) F 2 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 0.0000 25. (0.00035) RY*( 2) F 2 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 26. (0.00006) RY*( 3) F 2 s( 46.28%)p 0.10( 4.56%)d 1.06( 49.16%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 28. (0.00000) RY*( 5) F 2 s( 1.76%)p54.40( 95.73%)d 1.43( 2.51%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 67.44%)p 0.00( 0.03%)d 0.48( 32.53%) 31. (0.00001) RY*( 8) F 2 s( 84.47%)p 0.00( 0.09%)d 0.18( 15.43%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 65.74%) 0.8108*Cl 1 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) ( 34.26%) -0.5854* F 2 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 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 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 2.56 1.28 0.051 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.72563 2. CR ( 1)Cl 1 2.00000 -100.36458 3. CR ( 2)Cl 1 1.99999 -10.75183 4. CR ( 3)Cl 1 2.00000 -7.29133 5. CR ( 4)Cl 1 2.00000 -7.29133 6. CR ( 5)Cl 1 1.99999 -7.30878 7. CR ( 1) F 2 1.99999 -24.60596 8. LP ( 1)Cl 1 1.99996 -0.85483 9. LP ( 2)Cl 1 1.99965 -0.36317 10. LP ( 3)Cl 1 1.99965 -0.36317 11. LP ( 1) F 2 1.99978 -1.18898 12. LP ( 2) F 2 1.99682 -0.43093 14(v) 13. LP ( 3) F 2 1.99682 -0.43093 15(v) 14. RY*( 1)Cl 1 0.00318 0.84535 15. RY*( 2)Cl 1 0.00318 0.84535 16. RY*( 3)Cl 1 0.00022 0.83231 17. RY*( 4)Cl 1 0.00000 0.43903 18. RY*( 5)Cl 1 0.00000 0.45413 19. RY*( 6)Cl 1 0.00000 0.82250 20. RY*( 7)Cl 1 0.00000 4.15128 21. RY*( 8)Cl 1 0.00000 0.43903 22. RY*( 9)Cl 1 0.00000 0.82251 23. RY*( 10)Cl 1 0.00000 0.70571 24. RY*( 1) F 2 0.00035 1.67479 25. RY*( 2) F 2 0.00035 1.67479 26. RY*( 3) F 2 0.00006 1.63420 27. RY*( 4) F 2 0.00000 1.34752 28. RY*( 5) F 2 0.00000 1.57779 29. RY*( 6) F 2 0.00000 1.82138 30. RY*( 7) F 2 0.00000 2.09288 31. RY*( 8) F 2 0.00001 3.17811 32. RY*( 9) F 2 0.00000 1.82138 33. RY*( 10) F 2 0.00000 1.34752 34. BD*( 1)Cl 1 - F 2 0.00000 -0.06537 ------------------------------- Total Lewis 25.99263 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00737 ( 0.0283%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-102|FOpt|RB3LYP|6-31G(d,p)|Cl1F1|SG3415|17- Mar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||ClF optimisation||0,1|Cl,0.,0.,0.536571122 3|F,0.,0.,-1.1273403623||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9 426959|RMSD=1.017e-009|RMSF=8.903e-006|Dipole=0.,0.,0.3847303|Quadrupo le=-0.3964007,-0.3964007,0.7928013,0.,0.,0.|PG=C*V [C*(F1Cl1)]||@ TIME IS NATURE'S WAY OF MAKING SURE EVERYTHING DOESN'T HAPPEN AT ONCE. - WOODY ALLEN Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 15:45:35 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_ClF_optf_pop.chk" ---------------- ClF optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.5365711223 F,0,0.,0.,-1.1273403623 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6639 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.536571 2 9 0 0.000000 0.000000 -1.127340 --------------------------------------------------------------------- Stoichiometry ClF Framework group C*V[C*(FCl)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 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 0.000000 0.575969 2 9 0 0.000000 0.000000 -1.087942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8282059 14.8282059 Standard basis: 6-31G(d,p) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 7 symmetry adapted cartesian basis functions of B1 symmetry. There are 7 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 7 symmetry adapted basis functions of B1 symmetry. There are 7 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 80 primitive gaussians, 34 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 48.6589062346 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 2.12D-02 NBF= 18 2 7 7 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 7 7 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg3415\Desktop\1st year modelling lab\SGriggs_ClF_optf_pop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=1064758. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -559.942695887 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 34 NOA= 13 NOB= 13 NVA= 21 NVB= 21 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1040042. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 3.03D-15 1.11D-08 XBig12= 1.61D+01 3.85D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 3.03D-15 1.11D-08 XBig12= 3.80D+00 7.76D-01. 6 vectors produced by pass 2 Test12= 3.03D-15 1.11D-08 XBig12= 1.61D-01 2.08D-01. 6 vectors produced by pass 3 Test12= 3.03D-15 1.11D-08 XBig12= 6.97D-03 2.73D-02. 6 vectors produced by pass 4 Test12= 3.03D-15 1.11D-08 XBig12= 1.45D-05 1.78D-03. 4 vectors produced by pass 5 Test12= 3.03D-15 1.11D-08 XBig12= 1.67D-08 5.79D-05. 4 vectors produced by pass 6 Test12= 3.03D-15 1.11D-08 XBig12= 1.10D-11 1.25D-06. 1 vectors produced by pass 7 Test12= 3.03D-15 1.11D-08 XBig12= 4.85D-15 2.68D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 10.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (PI) (PI) Virtual (SG) (SG) (SG) (PI) (PI) (PI) (PI) (DLTA) (DLTA) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 Alpha occ. eigenvalues -- -7.29211 -1.21878 -0.83308 -0.52320 -0.46721 Alpha occ. eigenvalues -- -0.46721 -0.32851 -0.32851 Alpha virt. eigenvalues -- -0.12134 0.32016 0.38370 0.41872 0.41872 Alpha virt. eigenvalues -- 0.74340 0.74340 0.81964 0.81964 0.86633 Alpha virt. eigenvalues -- 1.12574 1.24288 1.24288 1.57384 1.82425 Alpha virt. eigenvalues -- 1.82425 1.90408 1.90408 2.45232 3.72126 Alpha virt. eigenvalues -- 4.23960 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.63072 -24.74415 -9.54055 -7.31067 -7.29211 1 1 Cl 1S 0.99600 -0.00001 -0.28471 -0.00234 0.00000 2 2S 0.01516 0.00003 1.02231 0.00864 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99133 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00006 0.00011 -0.00784 0.99038 0.00000 6 3S -0.02103 -0.00052 0.07244 0.00062 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02748 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.00029 -0.00140 0.03090 0.00000 10 4S 0.00156 -0.00063 -0.01109 -0.00150 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00724 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00052 0.00018 -0.00701 0.00000 14 5XX 0.00757 0.00019 -0.01670 0.00046 0.00000 15 5YY 0.00757 0.00019 -0.01670 0.00046 0.00000 16 5ZZ 0.00759 0.00065 -0.01493 -0.00262 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00052 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00001 0.99305 -0.00007 -0.00005 0.00000 21 2S 0.00011 0.01962 -0.00003 -0.00107 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.00002 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00004 0.00067 0.00013 -0.00043 0.00000 25 3S -0.00016 0.01484 0.00074 0.00186 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00021 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00003 -0.00012 -0.00154 0.00398 0.00000 29 4XX 0.00008 -0.00790 0.00009 -0.00105 0.00000 30 4YY 0.00008 -0.00790 0.00009 -0.00105 0.00000 31 4ZZ -0.00004 -0.00807 -0.00133 0.00217 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00053 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.29211 -1.21878 -0.83308 -0.52320 -0.46721 1 1 Cl 1S 0.00000 0.02107 0.08197 -0.02048 0.00000 2 2S 0.00000 -0.09380 -0.36590 0.09631 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.13698 4 2PY 0.99133 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.04540 0.00022 0.18397 0.00000 6 3S 0.00000 0.17853 0.76561 -0.19580 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.34525 8 3PY 0.02748 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.09443 -0.00455 -0.46013 0.00000 10 4S 0.00000 0.03437 0.27407 -0.17146 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.16960 12 4PY -0.00724 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00193 0.01857 -0.11702 0.00000 14 5XX 0.00000 -0.01385 -0.01341 -0.01326 0.00000 15 5YY 0.00000 -0.01385 -0.01341 -0.01326 0.00000 16 5ZZ 0.00000 0.02796 0.00384 0.05191 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.03833 19 5YZ -0.00052 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.22158 0.08102 0.04258 0.00000 21 2S 0.00000 0.49571 -0.17797 -0.07885 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.56810 23 2PY -0.00002 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.07812 0.14005 0.49354 0.00000 25 3S 0.00000 0.47749 -0.23716 -0.16651 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.39020 27 3PY 0.00021 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.05369 0.07754 0.32955 0.00000 29 4XX 0.00000 0.00450 -0.00088 0.00202 0.00000 30 4YY 0.00000 0.00450 -0.00088 0.00202 0.00000 31 4ZZ 0.00000 0.03306 0.01237 0.03800 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.02528 34 4YZ -0.00053 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 O O O V V Eigenvalues -- -0.46721 -0.32851 -0.32851 -0.12134 0.32016 1 1 Cl 1S 0.00000 0.00000 0.00000 -0.02023 -0.06843 2 2S 0.00000 0.00000 0.00000 0.08930 0.07820 3 2PX 0.00000 0.00000 -0.26152 0.00000 0.00000 4 2PY -0.13698 -0.26152 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.23369 -0.00542 6 3S 0.00000 0.00000 0.00000 -0.22490 -1.40994 7 3PX 0.00000 0.00000 0.68620 0.00000 0.00000 8 3PY 0.34525 0.68620 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.62925 0.04508 10 4S 0.00000 0.00000 0.00000 -0.16424 1.90590 11 4PX 0.00000 0.00000 0.33478 0.00000 0.00000 12 4PY 0.16960 0.33478 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.53868 -0.34664 14 5XX 0.00000 0.00000 0.00000 -0.03971 -0.04023 15 5YY 0.00000 0.00000 0.00000 -0.03971 -0.04023 16 5ZZ 0.00000 0.00000 0.00000 0.09452 -0.20286 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01797 0.00000 0.00000 19 5YZ -0.03833 0.01797 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 -0.05381 0.02530 21 2S 0.00000 0.00000 0.00000 0.08049 -0.02996 22 2PX 0.00000 0.00000 -0.36773 0.00000 0.00000 23 2PY 0.56810 -0.36773 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.44060 0.08824 25 3S 0.00000 0.00000 0.00000 0.41311 -0.40857 26 3PX 0.00000 0.00000 -0.27168 0.00000 0.00000 27 3PY 0.39020 -0.27168 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.41137 -0.18290 29 4XX 0.00000 0.00000 0.00000 -0.02317 0.03283 30 4YY 0.00000 0.00000 0.00000 -0.02317 0.03283 31 4ZZ 0.00000 0.00000 0.00000 -0.01531 -0.06494 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00082 0.00000 0.00000 34 4YZ 0.02528 -0.00082 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.38370 0.41872 0.41872 0.74340 0.74340 1 1 Cl 1S -0.01169 0.00000 0.00000 0.00000 0.00000 2 2S 0.03540 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.29055 0.00000 -0.02595 4 2PY 0.00000 0.29055 0.00000 -0.02595 0.00000 5 2PZ 0.27766 0.00000 0.00000 0.00000 0.00000 6 3S -0.17509 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -1.13435 0.00000 0.09204 8 3PY 0.00000 -1.13435 0.00000 0.09204 0.00000 9 3PZ -1.07826 0.00000 0.00000 0.00000 0.00000 10 4S 0.05222 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 1.27198 0.00000 -0.03313 12 4PY 0.00000 1.27198 0.00000 -0.03313 0.00000 13 4PZ 1.40342 0.00000 0.00000 0.00000 0.00000 14 5XX -0.05296 0.00000 0.00000 0.00000 0.00000 15 5YY -0.05296 0.00000 0.00000 0.00000 0.00000 16 5ZZ 0.06465 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.06794 0.00000 0.89897 19 5YZ 0.00000 0.06794 0.00000 0.89897 0.00000 20 2 F 1S -0.02079 0.00000 0.00000 0.00000 0.00000 21 2S -0.10664 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 -0.05886 0.00000 0.32570 23 2PY 0.00000 -0.05886 0.00000 0.32570 0.00000 24 2PZ -0.19293 0.00000 0.00000 0.00000 0.00000 25 3S 0.64638 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 -0.09965 0.00000 -0.22317 27 3PY 0.00000 -0.09965 0.00000 -0.22317 0.00000 28 3PZ 0.12534 0.00000 0.00000 0.00000 0.00000 29 4XX -0.08490 0.00000 0.00000 0.00000 0.00000 30 4YY -0.08490 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.01630 0.00000 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.03007 0.00000 -0.15398 34 4YZ 0.00000 -0.03007 0.00000 -0.15398 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- 0.81964 0.81964 0.86633 1.12574 1.24288 1 1 Cl 1S 0.00000 0.00000 -0.00663 0.01342 0.00000 2 2S 0.00000 0.00000 0.00961 0.00093 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.01338 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 -0.02891 0.05584 0.00000 6 3S 0.00000 0.00000 -0.14035 0.33225 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.07393 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.15195 -0.27859 0.00000 10 4S 0.00000 0.00000 0.11561 -0.50864 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.26808 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 -0.16167 0.51607 0.00000 14 5XX 0.00000 0.86444 -0.41928 0.19854 0.00000 15 5YY 0.00000 -0.86444 -0.41928 0.19854 0.00000 16 5ZZ 0.00000 0.00000 0.81129 -0.31540 0.00000 17 5XY 0.99817 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.33463 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00760 -0.08429 0.00000 21 2S 0.00000 0.00000 -0.97468 -1.15506 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.87752 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.06353 0.72052 0.00000 25 3S 0.00000 0.00000 1.54836 2.58422 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 1.08881 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.15838 -0.63104 0.00000 29 4XX 0.00000 0.03687 -0.41141 -0.56162 0.00000 30 4YY 0.00000 -0.03687 -0.41141 -0.56162 0.00000 31 4ZZ 0.00000 0.00000 -0.32544 -0.53872 0.00000 32 4XY 0.04258 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.14187 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 1.24288 1.57384 1.82425 1.82425 1.90408 1 1 Cl 1S 0.00000 0.00885 0.00000 0.00000 0.00000 2 2S 0.00000 0.02433 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.02430 4 2PY -0.01338 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.00585 0.00000 0.00000 0.00000 6 3S 0.00000 0.32344 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.05997 8 3PY 0.07393 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.06249 0.00000 0.00000 0.00000 10 4S 0.00000 -0.93449 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.11864 12 4PY -0.26808 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.76111 0.00000 0.00000 0.00000 14 5XX 0.00000 0.16006 -0.05567 0.00000 0.00000 15 5YY 0.00000 0.16006 0.05567 0.00000 0.00000 16 5ZZ 0.00000 -0.37485 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06428 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.34923 19 5YZ 0.33463 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.09582 0.00000 0.00000 0.00000 21 2S 0.00000 -1.39239 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.11543 23 2PY -0.87752 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.48770 0.00000 0.00000 0.00000 25 3S 0.00000 3.15046 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.17725 27 3PY 1.08881 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.03247 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.30587 0.86544 0.00000 0.00000 30 4YY 0.00000 -0.30587 -0.86544 0.00000 0.00000 31 4ZZ 0.00000 -1.09377 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.99933 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.99686 34 4YZ -0.14187 0.00000 0.00000 0.00000 0.00000 31 32 33 34 V V V V Eigenvalues -- 1.90408 2.45232 3.72126 4.23960 1 1 Cl 1S 0.00000 -0.03550 0.00996 0.16824 2 2S 0.00000 0.17638 -0.01693 -0.78816 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.02430 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.15926 -0.02006 -0.03733 6 3S 0.00000 -0.71966 0.36273 5.48906 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY -0.05997 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.67184 0.19313 0.15714 10 4S 0.00000 -0.52314 -0.72643 0.03917 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY -0.11864 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.30181 0.56653 -0.00811 14 5XX 0.00000 0.55803 -0.02787 -2.40230 15 5YY 0.00000 0.55803 -0.02787 -2.40230 16 5ZZ 0.00000 -0.47287 -0.33421 -2.58111 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.34923 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00590 -0.59553 0.02706 21 2S 0.00000 -0.95552 -1.38001 -0.09353 22 2PX 0.00000 0.00000 0.00000 0.00000 23 2PY -0.11543 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.38174 -0.21957 -0.06932 25 3S 0.00000 1.69336 6.61460 -0.11938 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY 0.17725 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.01542 0.66142 0.20069 29 4XX 0.00000 -0.60132 -2.45956 -0.00792 30 4YY 0.00000 -0.60132 -2.45956 -0.00792 31 4ZZ 0.00000 0.82853 -2.08398 0.35281 32 4XY 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.99686 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16133 2 2S -0.61985 2.39476 3 2PX 0.00000 0.00000 2.13978 4 2PY 0.00000 0.00000 0.00000 2.13978 5 2PZ -0.00586 0.02783 0.00000 0.00000 2.03362 6 3S 0.05791 -0.48399 0.00000 0.00000 -0.05539 7 3PX 0.00000 0.00000 -0.39900 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.39900 0.00000 9 3PZ 0.01478 -0.06991 0.00000 0.00000 -0.11665 10 4S 0.06282 -0.26268 0.00000 0.00000 -0.06264 11 4PX 0.00000 0.00000 -0.23593 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.23593 0.00000 13 4PZ 0.00784 -0.03625 0.00000 0.00000 -0.05676 14 5XX 0.02234 -0.02404 0.00000 0.00000 -0.00497 15 5YY 0.02234 -0.02404 0.00000 0.00000 -0.00497 16 5ZZ 0.02331 -0.02839 0.00000 0.00000 0.01668 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00008 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00008 0.00000 20 2 F 1S 0.00225 -0.00959 0.00000 0.00000 -0.00430 21 2S -0.00482 0.02197 0.00000 0.00000 0.01380 22 2PX 0.00000 0.00000 0.03666 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.03666 0.00000 24 2PZ 0.00606 -0.02183 0.00000 0.00000 0.18789 25 3S -0.01270 0.05344 0.00000 0.00000 -0.01434 26 3PX 0.00000 0.00000 0.03562 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.03562 0.00000 28 3PZ 0.00239 -0.00643 0.00000 0.00000 0.13407 29 4XX 0.00006 0.00037 0.00000 0.00000 -0.00094 30 4YY 0.00006 0.00037 0.00000 0.00000 -0.00094 31 4ZZ 0.00253 -0.01061 0.00000 0.00000 0.02130 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00754 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00754 0.00000 6 7 8 9 10 6 3S 1.32413 7 3PX 0.00000 1.18164 8 3PY 0.00000 0.00000 1.18164 9 3PZ 0.13933 0.00000 0.00000 0.44323 10 4S 0.49740 0.00000 0.00000 0.14874 0.21164 11 4PX 0.00000 0.57617 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.57617 0.00000 0.00000 13 4PZ 0.07496 0.00000 0.00000 0.10672 0.05045 14 5XX -0.02303 0.00000 0.00000 0.01501 -0.00337 15 5YY -0.02303 0.00000 0.00000 0.01501 -0.00337 16 5ZZ -0.00694 0.00000 0.00000 -0.05321 -0.01341 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 -0.00184 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00184 0.00000 0.00000 20 2 F 1S 0.02722 0.00000 0.00000 0.00135 0.01332 21 2S -0.06466 0.00000 0.00000 -0.01952 -0.03646 22 2PX 0.00000 -0.11241 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.11241 0.00000 0.00000 24 2PZ 0.04909 0.00000 0.00000 -0.47024 -0.08711 25 3S -0.12735 0.00000 0.00000 0.06531 -0.04012 26 3PX 0.00000 -0.10341 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.10341 0.00000 0.00000 28 3PZ 0.00864 0.00000 0.00000 -0.31386 -0.06679 29 4XX -0.00052 0.00000 0.00000 -0.00277 -0.00086 30 4YY -0.00052 0.00000 0.00000 -0.00277 -0.00086 31 4ZZ 0.01568 0.00000 0.00000 -0.04119 -0.00395 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.01630 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.01630 0.00000 0.00000 11 12 13 14 15 11 4PX 0.28180 12 4PY 0.00000 0.28180 13 4PZ 0.00000 0.00000 0.02818 14 5XX 0.00000 0.00000 0.00254 0.00177 15 5YY 0.00000 0.00000 0.00254 0.00177 0.00177 16 5ZZ 0.00000 0.00000 -0.01187 -0.00164 -0.00164 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00096 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 -0.00096 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00677 0.00322 0.00322 21 2S 0.00000 0.00000 0.01380 -0.00686 -0.00686 22 2PX -0.05352 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.05352 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.11000 -0.01901 -0.01901 25 3S 0.00000 0.00000 0.03200 -0.00247 -0.00247 26 3PX -0.04955 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.04955 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.07410 -0.01225 -0.01225 29 4XX 0.00000 0.00000 -0.00048 -0.00016 -0.00016 30 4YY 0.00000 0.00000 -0.00048 -0.00016 -0.00016 31 4ZZ 0.00000 0.00000 -0.00835 -0.00221 -0.00221 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00803 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00803 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00756 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00359 19 5YZ 0.00000 0.00000 0.00000 0.00359 20 2 F 1S -0.00606 0.00000 0.00000 0.00000 2.08725 21 2S 0.01820 0.00000 0.00000 0.00000 -0.21627 22 2PX 0.00000 0.00000 -0.05677 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.05677 0.00000 24 2PZ 0.05669 0.00000 0.00000 0.00000 0.03145 25 3S 0.00758 0.00000 0.00000 0.00000 -0.23474 26 3PX 0.00000 0.00000 -0.03968 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.03968 0.00000 28 3PZ 0.03784 0.00000 0.00000 0.00000 0.01660 29 4XX 0.00045 0.00000 0.00000 0.00000 -0.01765 30 4YY 0.00045 0.00000 0.00000 0.00000 -0.01765 31 4ZZ 0.00591 0.00000 0.00000 0.00000 -0.02543 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00197 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00197 0.00000 21 22 23 24 25 21 2S 0.56802 22 2PX 0.00000 0.91592 23 2PY 0.00000 0.00000 0.91592 24 2PZ -0.05020 0.00000 0.00000 0.53859 25 3S 0.58465 0.00000 0.00000 -0.15616 0.62438 26 3PX 0.00000 0.64315 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.64315 0.00000 0.00000 28 3PZ -0.02636 0.00000 0.00000 0.35539 -0.09524 29 4XX 0.00415 0.00000 0.00000 0.00244 0.00380 30 4YY 0.00415 0.00000 0.00000 0.00244 0.00380 31 4ZZ 0.02206 0.00000 0.00000 0.04613 0.01281 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.02932 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.02932 0.00000 0.00000 26 27 28 29 30 26 3PX 0.45213 27 3PY 0.00000 0.45213 28 3PZ 0.00000 0.00000 0.23503 29 4XX 0.00000 0.00000 0.00167 0.00018 30 4YY 0.00000 0.00000 0.00167 0.00018 0.00018 31 4ZZ 0.00000 0.00000 0.03054 0.00055 0.00055 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.02017 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.02017 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00552 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16133 2 2S -0.16562 2.39476 3 2PX 0.00000 0.00000 2.13978 4 2PY 0.00000 0.00000 0.00000 2.13978 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.03362 6 3S 0.00065 -0.16253 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.12985 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.12985 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03796 10 4S 0.00214 -0.06715 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01684 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01684 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 14 5XX 0.00006 -0.00369 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00369 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00435 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 0.00000 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00001 0.00000 0.00000 -0.00014 25 3S -0.00003 0.00105 0.00000 0.00000 0.00022 26 3PX 0.00000 0.00000 0.00029 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00029 0.00000 28 3PZ 0.00002 -0.00042 0.00000 0.00000 -0.00574 29 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4ZZ 0.00000 -0.00017 0.00000 0.00000 -0.00042 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00002 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00002 0.00000 6 7 8 9 10 6 3S 1.32413 7 3PX 0.00000 1.18164 8 3PY 0.00000 0.00000 1.18164 9 3PZ 0.00000 0.00000 0.00000 0.44323 10 4S 0.41079 0.00000 0.00000 0.00000 0.21164 11 4PX 0.00000 0.35972 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.35972 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.06663 0.00000 14 5XX -0.01672 0.00000 0.00000 0.00000 -0.00205 15 5YY -0.01672 0.00000 0.00000 0.00000 -0.00205 16 5ZZ -0.00504 0.00000 0.00000 0.00000 -0.00816 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 0.00010 0.00000 0.00000 -0.00001 0.00029 21 2S -0.00247 0.00000 0.00000 0.00166 -0.00487 22 2PX 0.00000 -0.00191 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00191 0.00000 0.00000 24 2PZ 0.00236 0.00000 0.00000 0.04478 -0.00617 25 3S -0.01965 0.00000 0.00000 -0.01517 -0.01255 26 3PX 0.00000 -0.01277 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.01277 0.00000 0.00000 28 3PZ 0.00268 0.00000 0.00000 0.11650 -0.02240 29 4XX -0.00003 0.00000 0.00000 0.00026 -0.00015 30 4YY -0.00003 0.00000 0.00000 0.00026 -0.00015 31 4ZZ 0.00295 0.00000 0.00000 0.01243 -0.00101 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00151 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00151 0.00000 0.00000 11 12 13 14 15 11 4PX 0.28180 12 4PY 0.00000 0.28180 13 4PZ 0.00000 0.00000 0.02818 14 5XX 0.00000 0.00000 0.00000 0.00177 15 5YY 0.00000 0.00000 0.00000 0.00059 0.00177 16 5ZZ 0.00000 0.00000 0.00000 -0.00055 -0.00055 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 0.00035 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00394 -0.00003 -0.00003 22 2PX -0.00319 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00319 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.01029 -0.00012 -0.00012 25 3S 0.00000 0.00000 -0.01700 -0.00016 -0.00016 26 3PX -0.01399 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.01399 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.02128 -0.00201 -0.00201 29 4XX 0.00000 0.00000 0.00017 0.00000 0.00000 30 4YY 0.00000 0.00000 0.00017 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.00323 -0.00013 -0.00013 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00090 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00090 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.00756 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00359 19 5YZ 0.00000 0.00000 0.00000 0.00359 20 2 F 1S -0.00003 0.00000 0.00000 0.00000 2.08725 21 2S 0.00120 0.00000 0.00000 0.00000 -0.05284 22 2PX 0.00000 0.00000 0.00117 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00117 0.00000 24 2PZ 0.00553 0.00000 0.00000 0.00000 0.00000 25 3S 0.00160 0.00000 0.00000 0.00000 -0.04029 26 3PX 0.00000 0.00000 0.00538 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00538 0.00000 28 3PZ 0.01448 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00003 0.00000 0.00000 0.00000 -0.00041 30 4YY 0.00003 0.00000 0.00000 0.00000 -0.00041 31 4ZZ 0.00198 0.00000 0.00000 0.00000 -0.00059 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00028 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00028 0.00000 21 22 23 24 25 21 2S 0.56802 22 2PX 0.00000 0.91592 23 2PY 0.00000 0.00000 0.91592 24 2PZ 0.00000 0.00000 0.00000 0.53859 25 3S 0.44639 0.00000 0.00000 0.00000 0.62438 26 3PX 0.00000 0.32126 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32126 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.17752 0.00000 29 4XX 0.00186 0.00000 0.00000 0.00000 0.00270 30 4YY 0.00186 0.00000 0.00000 0.00000 0.00270 31 4ZZ 0.00987 0.00000 0.00000 0.00000 0.00908 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 26 27 28 29 30 26 3PX 0.45213 27 3PY 0.00000 0.45213 28 3PZ 0.00000 0.00000 0.23503 29 4XX 0.00000 0.00000 0.00000 0.00018 30 4YY 0.00000 0.00000 0.00000 0.00006 0.00018 31 4ZZ 0.00000 0.00000 0.00000 0.00018 0.00018 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 31 32 33 34 31 4ZZ 0.00552 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00128 34 4YZ 0.00000 0.00000 0.00000 0.00128 Gross orbital populations: 1 1 1 Cl 1S 1.99867 2 2S 1.98818 3 2PX 1.99335 4 2PY 1.99335 5 2PZ 1.98552 6 3S 1.52047 7 3PX 1.39835 8 3PY 1.39835 9 3PZ 0.63261 10 4S 0.49814 11 4PX 0.60839 12 4PY 0.60839 13 4PZ 0.10534 14 5XX -0.02304 15 5YY -0.02304 16 5ZZ 0.01379 17 5XY 0.00000 18 5XZ 0.01042 19 5YZ 0.01042 20 2 F 1S 1.99343 21 2S 0.96668 22 2PX 1.23325 23 2PY 1.23325 24 2PZ 0.77252 25 3S 0.98310 26 3PX 0.75230 27 3PY 0.75230 28 3PZ 0.53494 29 4XX 0.00485 30 4YY 0.00485 31 4ZZ 0.04299 32 4XY 0.00000 33 4XZ 0.00395 34 4YZ 0.00395 Condensed to atoms (all electrons): 1 2 1 Cl 16.633870 0.083780 2 F 0.083780 9.198569 Mulliken charges: 1 1 Cl 0.282350 2 F -0.282350 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282350 2 F -0.282350 APT charges: 1 1 Cl 0.209859 2 F -0.209859 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.209859 2 F -0.209859 Electronic spatial extent (au): = 95.1515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9779 Tot= 0.9779 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.1090 YY= -17.1090 ZZ= -15.5095 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5332 YY= -0.5332 ZZ= 1.0663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -2.3787 XYY= 0.0000 XXY= 0.0000 XXZ= -2.2726 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.2726 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8620 YYYY= -15.8620 ZZZZ= -62.5940 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4649 YYZZ= -14.4649 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.865890623455D+01 E-N=-1.428924484676D+03 KE= 5.578701304509D+02 Symmetry A1 KE= 4.526831836342D+02 Symmetry A2 KE= 1.237715624772D-50 Symmetry B1 KE= 5.259347340835D+01 Symmetry B2 KE= 5.259347340835D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.630720 136.907992 2 O -24.744148 37.086592 3 O -9.540552 21.555693 4 O -7.310668 20.531032 5 O -7.292114 20.562403 6 O -7.292114 20.562403 7 O -1.218785 3.708456 8 O -0.833078 3.530967 9 O -0.523204 3.020860 10 O -0.467209 2.842488 11 O -0.467209 2.842488 12 O -0.328507 2.891847 13 O -0.328507 2.891847 14 V -0.121339 3.374367 15 V 0.320161 2.043531 16 V 0.383700 2.666986 17 V 0.418721 2.581594 18 V 0.418721 2.581594 19 V 0.743400 2.822910 20 V 0.743400 2.822910 21 V 0.819636 2.620001 22 V 0.819639 2.620001 23 V 0.866326 2.870175 24 V 1.125739 3.832506 25 V 1.242880 4.358745 26 V 1.242880 4.358745 27 V 1.573840 3.246342 28 V 1.824251 2.807802 29 V 1.824251 2.807802 30 V 1.904083 3.104038 31 V 1.904083 3.104038 32 V 2.452323 5.454954 33 V 3.721260 10.990406 34 V 4.239600 14.740830 Total kinetic energy from orbitals= 5.578701304509D+02 Exact polarizability: 7.372 0.000 7.372 0.000 0.000 16.875 Approx polarizability: 9.248 0.000 9.248 0.000 0.000 29.799 ******************************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: ClF optimisation Storage needed: 3724 in NPA, 4749 in NBO ( 268435428 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.36458 2 Cl 1 S Cor( 2S) 1.99999 -10.75184 3 Cl 1 S Val( 3S) 1.93571 -0.86819 4 Cl 1 S Ryd( 4S) 0.00439 0.41426 5 Cl 1 S Ryd( 5S) 0.00000 4.18462 6 Cl 1 px Cor( 2p) 2.00000 -7.29133 7 Cl 1 px Val( 3p) 1.99914 -0.36295 8 Cl 1 px Ryd( 4p) 0.00051 0.42525 9 Cl 1 py Cor( 2p) 2.00000 -7.29133 10 Cl 1 py Val( 3p) 1.99914 -0.36295 11 Cl 1 py Ryd( 4p) 0.00051 0.42525 12 Cl 1 pz Cor( 2p) 1.99999 -7.30878 13 Cl 1 pz Val( 3p) 0.73433 -0.30049 14 Cl 1 pz Ryd( 4p) 0.00586 0.47958 15 Cl 1 dxy Ryd( 3d) 0.00000 0.82250 16 Cl 1 dxz Ryd( 3d) 0.00318 0.85892 17 Cl 1 dyz Ryd( 3d) 0.00318 0.85892 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82251 19 Cl 1 dz2 Ryd( 3d) 0.00518 1.08718 20 F 2 S Cor( 1S) 1.99999 -24.60596 21 F 2 S Val( 2S) 1.94573 -1.26474 22 F 2 S Ryd( 3S) 0.00109 1.66517 23 F 2 S Ryd( 4S) 0.00002 3.21841 24 F 2 px Val( 2p) 1.99546 -0.42992 25 F 2 px Ryd( 3p) 0.00007 1.19561 26 F 2 py Val( 2p) 1.99546 -0.42992 27 F 2 py Ryd( 3p) 0.00007 1.19561 28 F 2 pz Val( 2p) 1.36277 -0.42397 29 F 2 pz Ryd( 3p) 0.00003 1.52287 30 F 2 dxy Ryd( 3d) 0.00000 1.82138 31 F 2 dxz Ryd( 3d) 0.00164 1.82568 32 F 2 dyz Ryd( 3d) 0.00164 1.82568 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.82138 34 F 2 dz2 Ryd( 3d) 0.00493 2.07691 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.30890 9.99997 6.66833 0.02280 16.69110 F 2 -0.30890 1.99999 7.29941 0.00950 9.30890 ======================================================================= * Total * 0.00000 11.99996 13.96774 0.03230 26.00000 Natural Population -------------------------------------------------------- Core 11.99996 ( 99.9996% of 12) Valence 13.96774 ( 99.7696% of 14) Natural Minimal Basis 25.96770 ( 99.8758% of 26) Natural Rydberg Basis 0.03230 ( 0.1242% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.94)3p( 4.73)3d( 0.01)4p( 0.01) F 2 [core]2S( 1.95)2p( 5.35)3d( 0.01) 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 25.99263 0.00737 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99996 (100.000% of 12) Valence Lewis 13.99267 ( 99.948% of 14) ================== ============================ Total Lewis 25.99263 ( 99.972% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.00737 ( 0.028% of 26) ================== ============================ Total non-Lewis 0.00737 ( 0.028% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 34.26%) 0.5854*Cl 1 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) 0.0000 0.0000 0.2182 -0.0783 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9645 0.0921 0.0000 0.0000 0.0000 0.0000 0.0864 ( 65.74%) 0.8108* F 2 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) 0.0000 0.2790 -0.0279 0.0004 0.0000 0.0000 0.0000 0.0000 0.9579 0.0008 0.0000 0.0000 0.0000 0.0000 0.0610 2. (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 3. (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 4. (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 5. (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 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 6. (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 7. (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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99996) LP ( 1)Cl 1 s( 95.16%)p 0.05( 4.84%)d 0.00( 0.00%) 0.0000 0.0000 0.9755 0.0060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2200 -0.0011 0.0000 0.0000 0.0000 0.0000 -0.0010 9. (1.99965) LP ( 2)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 0.0000 10. (1.99965) LP ( 3)Cl 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0041 0.0000 0.0000 11. (1.99978) LP ( 1) F 2 s( 92.18%)p 0.08( 7.82%)d 0.00( 0.00%) 0.0000 0.9601 0.0053 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2796 0.0036 0.0000 0.0000 0.0000 0.0000 0.0016 12. (1.99682) LP ( 2) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 0.0000 13. (1.99682) LP ( 3) F 2 s( 0.00%)p 1.00( 99.93%)d 0.00( 0.07%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0003 0.0000 0.0000 0.0000 0.0000 0.0261 0.0000 0.0000 14. (0.00318) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.12%)d88.00( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 0.0000 15. (0.00318) RY*( 2)Cl 1 s( 0.00%)p 1.00( 1.12%)d88.00( 98.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0025 0.1060 0.0000 0.0000 0.0000 0.0000 0.0000 0.9944 0.0000 0.0000 16. (0.00022) RY*( 3)Cl 1 s( 53.39%)p 0.36( 19.41%)d 0.51( 27.20%) 0.0000 0.0000 0.0074 0.7271 0.0721 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0524 -0.4375 0.0000 0.0000 0.0000 0.0000 0.5215 17. (0.00000) RY*( 4)Cl 1 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 18. (0.00000) RY*( 5)Cl 1 s( 13.00%)p 6.20( 80.57%)d 0.49( 6.43%) 19. (0.00000) RY*( 6)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 20. (0.00000) RY*( 7)Cl 1 s( 99.78%)p 0.00( 0.00%)d 0.00( 0.22%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 98.88%)d 0.01( 1.12%) 22. (0.00000) RY*( 9)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 23. (0.00000) RY*(10)Cl 1 s( 33.30%)p 0.04( 1.30%)d 1.96( 65.41%) 24. (0.00035) RY*( 1) F 2 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 0.0000 25. (0.00035) RY*( 2) F 2 s( 0.00%)p 1.00( 19.98%)d 4.00( 80.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0232 -0.4464 0.0000 0.0000 0.0000 0.0000 0.8945 0.0000 0.0000 26. (0.00006) RY*( 3) F 2 s( 46.28%)p 0.10( 4.56%)d 1.06( 49.16%) 27. (0.00000) RY*( 4) F 2 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 28. (0.00000) RY*( 5) F 2 s( 1.76%)p54.40( 95.73%)d 1.43( 2.51%) 29. (0.00000) RY*( 6) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 30. (0.00000) RY*( 7) F 2 s( 67.44%)p 0.00( 0.03%)d 0.48( 32.53%) 31. (0.00001) RY*( 8) F 2 s( 84.47%)p 0.00( 0.09%)d 0.18( 15.43%) 32. (0.00000) RY*( 9) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 33. (0.00000) RY*(10) F 2 s( 0.00%)p 1.00( 80.09%)d 0.25( 19.91%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 65.74%) 0.8108*Cl 1 s( 5.37%)p17.47( 93.88%)d 0.14( 0.75%) ( 34.26%) -0.5854* F 2 s( 7.86%)p11.67( 91.77%)d 0.05( 0.37%) 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 ======================================================================================== 9. LP ( 2)Cl 1 -- -- 90.0 0.0 -- -- -- -- 10. LP ( 3)Cl 1 -- -- 90.0 90.0 -- -- -- -- 12. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 13. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 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 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 2.56 1.28 0.051 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 2.56 1.28 0.051 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (FCl) 1. BD ( 1)Cl 1 - F 2 2.00000 -0.72563 2. CR ( 1)Cl 1 2.00000 -100.36458 3. CR ( 2)Cl 1 1.99999 -10.75183 4. CR ( 3)Cl 1 2.00000 -7.29133 5. CR ( 4)Cl 1 2.00000 -7.29133 6. CR ( 5)Cl 1 1.99999 -7.30878 7. CR ( 1) F 2 1.99999 -24.60596 8. LP ( 1)Cl 1 1.99996 -0.85483 9. LP ( 2)Cl 1 1.99965 -0.36317 10. LP ( 3)Cl 1 1.99965 -0.36317 11. LP ( 1) F 2 1.99978 -1.18898 12. LP ( 2) F 2 1.99682 -0.43093 14(v) 13. LP ( 3) F 2 1.99682 -0.43093 15(v) 14. RY*( 1)Cl 1 0.00318 0.84535 15. RY*( 2)Cl 1 0.00318 0.84535 16. RY*( 3)Cl 1 0.00022 0.83231 17. RY*( 4)Cl 1 0.00000 0.43903 18. RY*( 5)Cl 1 0.00000 0.45413 19. RY*( 6)Cl 1 0.00000 0.82250 20. RY*( 7)Cl 1 0.00000 4.15128 21. RY*( 8)Cl 1 0.00000 0.43903 22. RY*( 9)Cl 1 0.00000 0.82251 23. RY*( 10)Cl 1 0.00000 0.70571 24. RY*( 1) F 2 0.00035 1.67479 25. RY*( 2) F 2 0.00035 1.67479 26. RY*( 3) F 2 0.00006 1.63420 27. RY*( 4) F 2 0.00000 1.34752 28. RY*( 5) F 2 0.00000 1.57779 29. RY*( 6) F 2 0.00000 1.82138 30. RY*( 7) F 2 0.00000 2.09288 31. RY*( 8) F 2 0.00001 3.17811 32. RY*( 9) F 2 0.00000 1.82138 33. RY*( 10) F 2 0.00000 1.34752 34. BD*( 1)Cl 1 - F 2 0.00000 -0.06537 ------------------------------- Total Lewis 25.99263 ( 99.9717%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00737 ( 0.0283%) ------------------------------- Total unit 1 26.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -7.1714 -7.1714 -0.0038 -0.0038 -0.0036 781.8968 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5162202 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 SG Frequencies -- 781.8968 Red. masses -- 22.6381 Frc consts -- 8.1543 IR Inten -- 11.7274 Atom AN X Y Z 1 17 0.00 0.00 0.48 2 9 0.00 0.00 -0.88 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 9 and mass 18.99840 Molecular mass: 53.96726 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 121.71002 121.71002 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 0.71164 Rotational constant (GHZ): 14.828206 Zero-point vibrational energy 4676.8 (Joules/Mol) 1.11778 (Kcal/Mol) Vibrational temperatures: 1124.97 (Kelvin) Zero-point correction= 0.001781 (Hartree/Particle) Thermal correction to Energy= 0.004226 Thermal correction to Enthalpy= 0.005170 Thermal correction to Gibbs Free Energy= -0.019579 Sum of electronic and zero-point Energies= -559.940915 Sum of electronic and thermal Energies= -559.938470 Sum of electronic and thermal Enthalpies= -559.937526 Sum of electronic and thermal Free Energies= -559.962275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 2.652 5.649 52.088 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.880 Rotational 0.592 1.987 13.986 Vibrational 1.170 0.681 0.223 Q Log10(Q) Ln(Q) Total Bot 0.101294D+10 9.005585 20.736126 Total V=0 0.668222D+10 9.824921 22.622716 Vib (Bot) 0.155153D+00 -0.809240 -1.863343 Vib (V=0) 0.102352D+01 0.010096 0.023247 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155830D+08 7.192651 16.561690 Rotational 0.418961D+03 2.622174 6.037779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000015420 2 9 0.000000000 0.000000000 0.000015420 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015420 RMS 0.000008903 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015420 RMS 0.000015420 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R1 0.28481 ITU= 0 Eigenvalues --- 0.28481 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003828 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.14434 -0.00002 0.00000 -0.00005 -0.00005 3.14428 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-4.174415D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6639 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-102|Freq|RB3LYP|6-31G(d,p)|Cl1F1|SG3415|17- Mar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||ClF optimisation||0,1|Cl,0.,0.,0.5365711223|F,0.,0.,-1.1 273403623||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9426959|RMSD=0. 000e+000|RMSF=8.903e-006|ZeroPoint=0.0017813|Thermal=0.0042255|Dipole= 0.,0.,0.3847303|DipoleDeriv=0.1223785,0.,0.,0.,0.1223785,0.,0.,0.,0.38 4821,-0.1223785,0.,0.,0.,-0.1223785,0.,0.,0.,-0.384821|Polar=7.3724955 ,0.,7.3724955,0.,0.,16.8752046|PG=C*V [C*(F1Cl1)]|NImag=0||-0.00002396 ,0.,-0.00002396,0.,0.,0.28481211,0.00002396,0.,0.,-0.00002396,0.,0.000 02396,0.,0.,-0.00002396,0.,0.,-0.28481211,0.,0.,0.28481211||0.,0.,0.00 001542,0.,0.,-0.00001542|||@ IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 17 15:45:45 2016.