Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7088. 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 16-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ejr15\Molecular modelling 2\1styearlab\ERODRIGUEZ_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; ----------------------- ERODRIGUEZ_CLF_OPTF_POP ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 0.45 F 0. 0. -0.85 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3 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 0.450000 2 9 0 0.000000 0.000000 -0.850000 --------------------------------------------------------------------- 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 0.450000 2 9 0 0.000000 0.000000 -0.850000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 24.2919480 24.2919480 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 62.2800868571 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= 1.30D-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) (PI) (PI) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (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) = -559.803628256 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0014 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (PI) (PI) Virtual (SG) (SG) (PI) (PI) (SG) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -101.61177 -24.76239 -9.52959 -7.30021 -7.27917 Alpha occ. eigenvalues -- -7.27917 -1.43550 -0.80105 -0.59038 -0.59038 Alpha occ. eigenvalues -- -0.57922 -0.27378 -0.27378 Alpha virt. eigenvalues -- 0.02525 0.33768 0.40412 0.40412 0.48868 Alpha virt. eigenvalues -- 0.80474 0.80474 0.81258 0.81258 0.96533 Alpha virt. eigenvalues -- 1.21853 1.21853 1.37546 1.56506 1.76615 Alpha virt. eigenvalues -- 1.76615 2.13799 2.13799 3.13195 3.98951 Alpha virt. eigenvalues -- 4.30569 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.61177 -24.76239 -9.52959 -7.30021 -7.27917 1 1 Cl 1S 0.99600 0.00002 -0.28460 -0.00500 0.00000 2 2S 0.01520 0.00000 1.02215 0.01783 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.99117 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.00007 0.00002 -0.01591 0.98930 0.00000 6 3S -0.02105 0.00097 0.07423 -0.00282 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.02805 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ -0.00018 -0.00102 -0.00503 0.03646 0.00000 10 4S 0.00161 -0.00096 -0.00975 -0.00429 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.00708 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ -0.00002 0.00082 -0.00030 -0.00540 0.00000 14 5XX 0.00760 -0.00018 -0.01713 0.00153 0.00000 15 5YY 0.00760 -0.00018 -0.01713 0.00153 0.00000 16 5ZZ 0.00778 0.00025 -0.01311 -0.00654 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.00180 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00005 0.99286 -0.00013 0.00019 0.00000 21 2S 0.00017 0.01980 0.00095 -0.00307 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 -0.00012 0.00129 0.00035 -0.00075 0.00000 25 3S -0.00053 0.01576 -0.00472 0.01312 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.00063 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.00015 -0.00086 -0.00450 0.00897 0.00000 29 4XX 0.00021 -0.00820 0.00058 -0.00195 0.00000 30 4YY 0.00021 -0.00820 0.00058 -0.00195 0.00000 31 4ZZ -0.00012 -0.00882 -0.00080 0.00040 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.00103 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -7.27917 -1.43550 -0.80105 -0.59038 -0.59038 1 1 Cl 1S 0.00000 0.03393 0.06910 0.00000 0.00000 2 2S 0.00000 -0.15379 -0.30805 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.13892 0.00000 4 2PY 0.99117 0.00000 0.00000 0.00000 -0.13892 5 2PZ 0.00000 0.09957 0.00561 0.00000 0.00000 6 3S 0.00000 0.26859 0.65154 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.33476 0.00000 8 3PY 0.02805 0.00000 0.00000 0.00000 0.33476 9 3PZ 0.00000 -0.19108 -0.02133 0.00000 0.00000 10 4S 0.00000 0.02206 0.21383 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.10159 0.00000 12 4PY -0.00708 0.00000 0.00000 0.00000 0.10159 13 4PZ 0.00000 0.01533 0.03006 0.00000 0.00000 14 5XX 0.00000 -0.03739 -0.01355 0.00000 0.00000 15 5YY 0.00000 -0.03739 -0.01355 0.00000 0.00000 16 5ZZ 0.00000 0.06929 0.00398 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 -0.07462 0.00000 19 5YZ -0.00180 0.00000 0.00000 0.00000 -0.07462 20 2 F 1S 0.00000 -0.19949 0.11986 0.00000 0.00000 21 2S 0.00000 0.46427 -0.26099 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.56763 0.00000 23 2PY 0.00002 0.00000 0.00000 0.00000 0.56763 24 2PZ 0.00000 0.17406 0.29721 0.00000 0.00000 25 3S 0.00000 0.32210 -0.39395 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.37352 0.00000 27 3PY -0.00063 0.00000 0.00000 0.00000 0.37352 28 3PZ 0.00000 0.05114 0.14437 0.00000 0.00000 29 4XX 0.00000 0.01370 -0.00425 0.00000 0.00000 30 4YY 0.00000 0.01370 -0.00425 0.00000 0.00000 31 4ZZ 0.00000 0.04695 0.02152 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.04705 0.00000 34 4YZ -0.00103 0.00000 0.00000 0.00000 0.04705 11 12 13 14 15 O O O V V Eigenvalues -- -0.57922 -0.27378 -0.27378 0.02525 0.33768 1 1 Cl 1S -0.03756 0.00000 0.00000 -0.01521 -0.07362 2 2S 0.17283 0.00000 0.00000 0.08426 0.11166 3 2PX 0.00000 -0.26201 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 -0.26201 0.00000 0.00000 5 2PZ 0.18748 0.00000 0.00000 -0.16419 0.03580 6 3S -0.35066 0.00000 0.00000 -0.11774 -1.44829 7 3PX 0.00000 0.69772 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.69772 0.00000 0.00000 9 3PZ -0.45153 0.00000 0.00000 0.47182 -0.17430 10 4S -0.31438 0.00000 0.00000 -0.65316 1.85477 11 4PX 0.00000 0.39191 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.39191 0.00000 0.00000 13 4PZ -0.05159 0.00000 0.00000 0.98365 0.03860 14 5XX -0.03131 0.00000 0.00000 -0.08898 -0.09615 15 5YY -0.03131 0.00000 0.00000 -0.08898 -0.09615 16 5ZZ 0.07949 0.00000 0.00000 0.18535 -0.04552 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.03662 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.03662 0.00000 0.00000 20 2 F 1S 0.03620 0.00000 0.00000 -0.08858 0.01085 21 2S -0.05189 0.00000 0.00000 0.08606 0.00755 22 2PX 0.00000 -0.37181 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.37181 0.00000 0.00000 24 2PZ 0.46108 0.00000 0.00000 0.27781 0.16667 25 3S -0.16824 0.00000 0.00000 1.01217 -0.34679 26 3PX 0.00000 -0.31132 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.31132 0.00000 0.00000 28 3PZ 0.25281 0.00000 0.00000 0.35965 -0.03769 29 4XX 0.00184 0.00000 0.00000 -0.06232 0.02760 30 4YY 0.00184 0.00000 0.00000 -0.06232 0.02760 31 4ZZ 0.03295 0.00000 0.00000 -0.04860 -0.04685 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 -0.00383 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 -0.00383 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.40412 0.40412 0.48868 0.80474 0.80474 1 1 Cl 1S 0.00000 0.00000 0.01299 0.00000 0.00000 2 2S 0.00000 0.00000 -0.03286 0.00000 0.00000 3 2PX 0.28269 0.00000 0.00000 -0.05177 0.00000 4 2PY 0.00000 0.28269 0.00000 0.00000 -0.05177 5 2PZ 0.00000 0.00000 0.31529 0.00000 0.00000 6 3S 0.00000 0.00000 0.24867 0.00000 0.00000 7 3PX -1.09762 0.00000 0.00000 0.21717 0.00000 8 3PY 0.00000 -1.09762 0.00000 0.00000 0.21717 9 3PZ 0.00000 0.00000 -1.15441 0.00000 0.00000 10 4S 0.00000 0.00000 -0.29683 0.00000 0.00000 11 4PX 1.26357 0.00000 0.00000 -0.16351 0.00000 12 4PY 0.00000 1.26357 0.00000 0.00000 -0.16351 13 4PZ 0.00000 0.00000 1.28375 0.00000 0.00000 14 5XX 0.00000 0.00000 0.08952 0.00000 0.00000 15 5YY 0.00000 0.00000 0.08952 0.00000 0.00000 16 5ZZ 0.00000 0.00000 -0.23986 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.10579 0.00000 0.00000 0.85440 0.00000 19 5YZ 0.00000 0.10579 0.00000 0.00000 0.85440 20 2 F 1S 0.00000 0.00000 -0.00277 0.00000 0.00000 21 2S 0.00000 0.00000 -0.12698 0.00000 0.00000 22 2PX 0.00624 0.00000 0.00000 0.41198 0.00000 23 2PY 0.00000 0.00624 0.00000 0.00000 0.41198 24 2PZ 0.00000 0.00000 -0.35050 0.00000 0.00000 25 3S 0.00000 0.00000 0.56071 0.00000 0.00000 26 3PX -0.08736 0.00000 0.00000 -0.13311 0.00000 27 3PY 0.00000 -0.08736 0.00000 0.00000 -0.13311 28 3PZ 0.00000 0.00000 -0.06608 0.00000 0.00000 29 4XX 0.00000 0.00000 -0.07283 0.00000 0.00000 30 4YY 0.00000 0.00000 -0.07283 0.00000 0.00000 31 4ZZ 0.00000 0.00000 0.06719 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.06723 0.00000 0.00000 -0.17188 0.00000 34 4YZ 0.00000 -0.06723 0.00000 0.00000 -0.17188 21 22 23 24 25 V V V V V Eigenvalues -- 0.81258 0.81258 0.96533 1.21853 1.21853 1 1 Cl 1S 0.00000 0.00000 0.01525 0.00000 0.00000 2 2S 0.00000 0.00000 0.00925 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.01803 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.01803 5 2PZ 0.00000 0.00000 0.12399 0.00000 0.00000 6 3S 0.00000 0.00000 0.36474 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.05936 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.05936 9 3PZ 0.00000 0.00000 -0.68134 0.00000 0.00000 10 4S 0.00000 0.00000 -0.00408 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 -0.38340 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.38340 13 4PZ 0.00000 0.00000 0.16756 0.00000 0.00000 14 5XX 0.84976 0.00000 -0.24706 0.00000 0.00000 15 5YY -0.84976 0.00000 -0.24706 0.00000 0.00000 16 5ZZ 0.00000 0.00000 0.73038 0.00000 0.00000 17 5XY 0.00000 0.98121 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.32130 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.32130 20 2 F 1S 0.00000 0.00000 -0.00671 0.00000 0.00000 21 2S 0.00000 0.00000 -0.98562 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 -0.84083 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.84083 24 2PZ 0.00000 0.00000 0.36458 0.00000 0.00000 25 3S 0.00000 0.00000 1.37138 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 1.17722 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 1.17722 28 3PZ 0.00000 0.00000 -1.19788 0.00000 0.00000 29 4XX 0.10410 0.00000 -0.44778 0.00000 0.00000 30 4YY -0.10410 0.00000 -0.44778 0.00000 0.00000 31 4ZZ 0.00000 0.00000 -0.45617 0.00000 0.00000 32 4XY 0.00000 0.12020 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 -0.19736 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.19736 26 27 28 29 30 V V V V V Eigenvalues -- 1.37546 1.56506 1.76615 1.76615 2.13799 1 1 Cl 1S -0.00477 0.00103 0.00000 0.00000 0.00000 2 2S 0.08677 -0.01413 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.07959 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ -0.06210 -0.02090 0.00000 0.00000 0.00000 6 3S 0.06161 -0.01012 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.35090 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.10218 0.26812 0.00000 0.00000 0.00000 10 4S -0.56043 -1.29953 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.09938 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.45750 0.98394 0.00000 0.00000 0.00000 14 5XX 0.52992 0.06454 -0.18699 0.00000 0.00000 15 5YY 0.52992 0.06454 0.18699 0.00000 0.00000 16 5ZZ -0.81190 -0.14202 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.21592 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.68266 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S -0.07467 -0.11626 0.00000 0.00000 0.00000 21 2S -0.21395 -1.95591 0.00000 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.17029 23 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.78231 -0.31677 0.00000 0.00000 0.00000 25 3S 1.30747 4.56306 0.00000 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.44424 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ -0.37180 1.05130 0.00000 0.00000 0.00000 29 4XX -0.15335 -0.49528 0.86384 0.00000 0.00000 30 4YY -0.15335 -0.49528 -0.86384 0.00000 0.00000 31 4ZZ -0.24506 -1.12525 0.00000 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.99747 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 1.09685 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 V V V V Eigenvalues -- 2.13799 3.13195 3.98951 4.30569 1 1 Cl 1S 0.00000 -0.05236 -0.05238 0.15477 2 2S 0.00000 0.01482 0.15527 -0.82357 3 2PX 0.00000 0.00000 0.00000 0.00000 4 2PY 0.07959 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.25706 -0.03424 -0.10913 6 3S 0.00000 -1.59821 -1.83562 4.98075 7 3PX 0.00000 0.00000 0.00000 0.00000 8 3PY -0.35090 0.00000 0.00000 0.00000 9 3PZ 0.00000 2.00608 0.43760 0.83419 10 4S 0.00000 -0.53794 -1.17495 -0.46020 11 4PX 0.00000 0.00000 0.00000 0.00000 12 4PY -0.09938 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.16635 0.84183 0.29816 14 5XX 0.00000 0.46545 0.72306 -2.28986 15 5YY 0.00000 0.46545 0.72306 -2.28986 16 5ZZ 0.00000 -1.00338 0.52878 -2.89843 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.68266 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.02168 -0.64705 -0.21358 21 2S 0.00000 -1.03650 -1.98458 -0.81861 22 2PX 0.00000 0.00000 0.00000 0.00000 23 2PY -0.17029 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.06363 -0.27289 0.03703 25 3S 0.00000 2.31816 8.36567 3.23731 26 3PX 0.00000 0.00000 0.00000 0.00000 27 3PY 0.44424 0.00000 0.00000 0.00000 28 3PZ 0.00000 2.00535 1.07239 1.01981 29 4XX 0.00000 -0.53871 -2.73903 -0.99780 30 4YY 0.00000 -0.53871 -2.73903 -0.99780 31 4ZZ 0.00000 1.70071 -2.18558 -0.15179 32 4XY 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 34 4YZ 1.09685 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 Cl 1S 2.16075 2 2S -0.61771 2.38750 3 2PX 0.00000 0.00000 2.14075 4 2PY 0.00000 0.00000 0.00000 2.14075 5 2PZ -0.00753 0.03348 0.00000 0.00000 2.04813 6 3S 0.05046 -0.45424 0.00000 0.00000 -0.07862 7 3PX 0.00000 0.00000 -0.40303 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.40303 0.00000 9 3PZ 0.02014 -0.09315 0.00000 0.00000 -0.13530 10 4S 0.06346 -0.26723 0.00000 0.00000 -0.11927 11 4PX 0.00000 0.00000 -0.24763 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.24763 0.00000 13 4PZ 0.00925 -0.04187 0.00000 0.00000 -0.02663 14 5XX 0.02282 -0.02570 0.00000 0.00000 -0.01577 15 5YY 0.02282 -0.02570 0.00000 0.00000 -0.01577 16 5ZZ 0.02230 -0.02308 0.00000 0.00000 0.03113 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00202 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 -0.00202 0.00000 20 2 F 1S 0.00051 -0.00024 0.00000 0.00000 -0.02439 21 2S -0.00084 0.00189 0.00000 0.00000 0.06398 22 2PX 0.00000 0.00000 0.03717 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.03717 0.00000 24 2PZ 0.01781 -0.07658 0.00000 0.00000 0.20938 25 3S -0.01845 0.07628 0.00000 0.00000 0.02276 26 3PX 0.00000 0.00000 0.05812 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.05812 0.00000 28 3PZ 0.00660 -0.02616 0.00000 0.00000 0.12448 29 4XX 0.00031 0.00017 0.00000 0.00000 -0.00051 30 4YY 0.00031 0.00017 0.00000 0.00000 -0.00051 31 4ZZ 0.00390 -0.01793 0.00000 0.00000 0.02276 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.01311 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.01311 0.00000 6 7 8 9 10 6 3S 1.25115 7 3PX 0.00000 1.19933 8 3PY 0.00000 0.00000 1.19933 9 3PZ 0.18528 0.00000 0.00000 0.48440 10 4S 0.50948 0.00000 0.00000 0.26614 0.29032 11 4PX 0.00000 0.61451 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.61451 0.00000 0.00000 13 4PZ 0.08357 0.00000 0.00000 0.03905 0.04602 14 5XX -0.01866 0.00000 0.00000 0.04342 0.01259 15 5YY -0.01866 0.00000 0.00000 0.04342 0.01259 16 5ZZ -0.01558 0.00000 0.00000 -0.09878 -0.04488 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00104 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00104 0.00000 0.00000 20 2 F 1S 0.02553 0.00000 0.00000 0.03641 0.01779 21 2S -0.05412 0.00000 0.00000 -0.11970 -0.05853 22 2PX 0.00000 -0.13880 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.13880 0.00000 0.00000 24 2PZ 0.15748 0.00000 0.00000 -0.49565 -0.15514 25 3S -0.22306 0.00000 0.00000 0.04662 -0.04853 26 3PX 0.00000 -0.18439 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.18439 0.00000 0.00000 28 3PZ 0.03758 0.00000 0.00000 -0.25331 -0.09495 29 4XX 0.00060 0.00000 0.00000 -0.00684 -0.00235 30 4YY 0.00060 0.00000 0.00000 -0.00684 -0.00235 31 4ZZ 0.03003 0.00000 0.00000 -0.04856 -0.00941 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.02610 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.02610 0.00000 0.00000 11 12 13 14 15 11 4PX 0.32793 12 4PY 0.00000 0.32793 13 4PZ 0.00000 0.00000 0.00766 14 5XX 0.00000 0.00000 0.00126 0.00583 15 5YY 0.00000 0.00000 0.00126 0.00583 0.00583 16 5ZZ 0.00000 0.00000 -0.00576 -0.00972 -0.00972 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.01356 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.01356 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 -0.00102 0.00904 0.00904 21 2S 0.00000 0.00000 0.00396 -0.02445 -0.02445 22 2PX -0.17610 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.17610 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 -0.02436 -0.04996 -0.04996 25 3S 0.00000 0.00000 0.00344 -0.00269 -0.00269 26 3PX -0.16812 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.16812 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 -0.01593 -0.02339 -0.02339 29 4XX 0.00000 0.00000 -0.00002 -0.00104 -0.00104 30 4YY 0.00000 0.00000 -0.00002 -0.00104 -0.00104 31 4ZZ 0.00000 0.00000 -0.00068 -0.00613 -0.00613 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00657 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00657 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02282 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01383 19 5YZ 0.00000 0.00000 0.00000 0.01383 20 2 F 1S -0.02043 0.00000 0.00000 0.00000 2.08249 21 2S 0.05404 0.00000 0.00000 0.00000 -0.21224 22 2PX 0.00000 0.00000 -0.11195 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 -0.11195 0.00000 24 2PZ 0.09979 0.00000 0.00000 0.00000 0.03775 25 3S 0.01471 0.00000 0.00000 0.00000 -0.20382 26 3PX 0.00000 0.00000 -0.07854 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.07854 0.00000 28 3PZ 0.04843 0.00000 0.00000 0.00000 0.03081 29 4XX 0.00217 0.00000 0.00000 0.00000 -0.02264 30 4YY 0.00217 0.00000 0.00000 0.00000 -0.02264 31 4ZZ 0.01193 0.00000 0.00000 0.00000 -0.02870 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00730 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00730 0.00000 21 22 23 24 25 21 2S 0.57351 22 2PX 0.00000 0.92090 23 2PY 0.00000 0.00000 0.92090 24 2PZ -0.04132 0.00000 0.00000 0.66246 25 3S 0.52271 0.00000 0.00000 -0.27717 0.57539 26 3PX 0.00000 0.65555 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.65555 0.00000 0.00000 28 3PZ -0.05421 0.00000 0.00000 0.33674 -0.16562 29 4XX 0.01443 0.00000 0.00000 0.00391 0.01124 30 4YY 0.01443 0.00000 0.00000 0.00391 0.01124 31 4ZZ 0.02859 0.00000 0.00000 0.05950 0.00194 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.05627 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.05627 0.00000 0.00000 26 27 28 29 30 26 3PX 0.47289 27 3PY 0.00000 0.47289 28 3PZ 0.00000 0.00000 0.17495 29 4XX 0.00000 0.00000 0.00107 0.00056 30 4YY 0.00000 0.00000 0.00107 0.00056 0.00056 31 4ZZ 0.00000 0.00000 0.02771 0.00137 0.00137 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.03754 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.03754 0.00000 0.00000 0.00000 31 32 33 34 31 4ZZ 0.00766 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00446 34 4YZ 0.00000 0.00000 0.00000 0.00446 Full Mulliken population analysis: 1 2 3 4 5 1 1 Cl 1S 2.16075 2 2S -0.16505 2.38750 3 2PX 0.00000 0.00000 2.14075 4 2PY 0.00000 0.00000 0.00000 2.14075 5 2PZ 0.00000 0.00000 0.00000 0.00000 2.04813 6 3S 0.00056 -0.15254 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.13116 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.13116 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04403 10 4S 0.00216 -0.06832 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 -0.01768 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.01768 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00190 14 5XX 0.00006 -0.00394 0.00000 0.00000 0.00000 15 5YY 0.00006 -0.00394 0.00000 0.00000 0.00000 16 5ZZ 0.00006 -0.00354 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2S 0.00000 0.00001 0.00000 0.00000 -0.00039 22 2PX 0.00000 0.00000 0.00005 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00005 0.00000 24 2PZ 0.00000 -0.00072 0.00000 0.00000 -0.00288 25 3S -0.00015 0.00512 0.00000 0.00000 -0.00092 26 3PX 0.00000 0.00000 0.00160 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00160 0.00000 28 3PZ 0.00015 -0.00459 0.00000 0.00000 -0.00991 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 0.00004 -0.00199 0.00000 0.00000 -0.00225 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00038 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 -0.00038 0.00000 6 7 8 9 10 6 3S 1.25115 7 3PX 0.00000 1.19933 8 3PY 0.00000 0.00000 1.19933 9 3PZ 0.00000 0.00000 0.00000 0.48440 10 4S 0.42076 0.00000 0.00000 0.00000 0.29032 11 4PX 0.00000 0.38365 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.38365 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.02438 0.00000 14 5XX -0.01355 0.00000 0.00000 0.00000 0.00766 15 5YY -0.01355 0.00000 0.00000 0.00000 0.00766 16 5ZZ -0.01131 0.00000 0.00000 0.00000 -0.02732 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 0.00045 0.00000 0.00000 -0.00143 0.00067 21 2S -0.00701 0.00000 0.00000 0.02878 -0.01281 22 2PX 0.00000 -0.00881 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 -0.00881 0.00000 0.00000 24 2PZ 0.02077 0.00000 0.00000 0.10312 -0.01416 25 3S -0.07157 0.00000 0.00000 -0.01856 -0.02249 26 3PX 0.00000 -0.04994 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 -0.04994 0.00000 0.00000 28 3PZ 0.01870 0.00000 0.00000 0.10145 -0.03685 29 4XX 0.00009 0.00000 0.00000 0.00154 -0.00067 30 4YY 0.00009 0.00000 0.00000 0.00154 -0.00067 31 4ZZ 0.01125 0.00000 0.00000 0.02267 -0.00340 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00611 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00611 0.00000 0.00000 11 12 13 14 15 11 4PX 0.32793 12 4PY 0.00000 0.32793 13 4PZ 0.00000 0.00000 0.00766 14 5XX 0.00000 0.00000 0.00000 0.00583 15 5YY 0.00000 0.00000 0.00000 0.00194 0.00583 16 5ZZ 0.00000 0.00000 0.00000 -0.00324 -0.00324 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 0.00007 0.00000 0.00000 21 2S 0.00000 0.00000 -0.00145 -0.00058 -0.00058 22 2PX -0.01733 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.01733 0.00000 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00136 -0.00161 -0.00161 25 3S 0.00000 0.00000 -0.00211 -0.00044 -0.00044 26 3PX -0.07032 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 -0.07032 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00154 -0.00762 -0.00762 29 4XX 0.00000 0.00000 0.00001 -0.00010 -0.00003 30 4YY 0.00000 0.00000 0.00001 -0.00003 -0.00010 31 4ZZ 0.00000 0.00000 0.00028 -0.00106 -0.00106 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00092 0.00000 0.00000 0.00000 0.00000 34 4YZ 0.00000 0.00092 0.00000 0.00000 0.00000 16 17 18 19 20 16 5ZZ 0.02282 17 5XY 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.01383 19 5YZ 0.00000 0.00000 0.00000 0.01383 20 2 F 1S -0.00078 0.00000 0.00000 0.00000 2.08249 21 2S 0.01392 0.00000 0.00000 0.00000 -0.05185 22 2PX 0.00000 0.00000 0.01202 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.01202 0.00000 24 2PZ 0.02797 0.00000 0.00000 0.00000 0.00000 25 3S 0.00577 0.00000 0.00000 0.00000 -0.03498 26 3PX 0.00000 0.00000 0.02117 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.02117 0.00000 28 3PZ 0.02275 0.00000 0.00000 0.00000 0.00000 29 4XX 0.00042 0.00000 0.00000 0.00000 -0.00052 30 4YY 0.00042 0.00000 0.00000 0.00000 -0.00052 31 4ZZ 0.00595 0.00000 0.00000 0.00000 -0.00066 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00259 0.00000 0.00000 34 4YZ 0.00000 0.00000 0.00000 0.00259 0.00000 21 22 23 24 25 21 2S 0.57351 22 2PX 0.00000 0.92090 23 2PY 0.00000 0.00000 0.92090 24 2PZ 0.00000 0.00000 0.00000 0.66246 25 3S 0.39910 0.00000 0.00000 0.00000 0.57539 26 3PX 0.00000 0.32746 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.32746 0.00000 0.00000 28 3PZ 0.00000 0.00000 0.00000 0.16821 0.00000 29 4XX 0.00646 0.00000 0.00000 0.00000 0.00797 30 4YY 0.00646 0.00000 0.00000 0.00000 0.00797 31 4ZZ 0.01279 0.00000 0.00000 0.00000 0.00138 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 0.47289 27 3PY 0.00000 0.47289 28 3PZ 0.00000 0.00000 0.17495 29 4XX 0.00000 0.00000 0.00000 0.00056 30 4YY 0.00000 0.00000 0.00000 0.00019 0.00056 31 4ZZ 0.00000 0.00000 0.00000 0.00046 0.00046 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 0.00766 32 4XY 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00446 34 4YZ 0.00000 0.00000 0.00000 0.00446 Gross orbital populations: 1 1 1 Cl 1S 1.99865 2 2S 1.98800 3 2PX 1.99319 4 2PY 1.99319 5 2PZ 1.98585 6 3S 1.45430 7 3PX 1.39919 8 3PY 1.39919 9 3PZ 0.70386 10 4S 0.54255 11 4PX 0.60718 12 4PY 0.60718 13 4PZ 0.02985 14 5XX -0.01667 15 5YY -0.01667 16 5ZZ 0.05066 17 5XY 0.00000 18 5XZ 0.04960 19 5YZ 0.04960 20 2 F 1S 1.99295 21 2S 0.96635 22 2PX 1.23428 23 2PY 1.23428 24 2PZ 0.96291 25 3S 0.85102 26 3PX 0.70286 27 3PY 0.70286 28 3PZ 0.42116 29 4XX 0.01635 30 4YY 0.01635 31 4ZZ 0.05252 32 4XY 0.00000 33 4XZ 0.01370 34 4YZ 0.01370 Condensed to atoms (all electrons): 1 2 1 Cl 16.867044 -0.048358 2 F -0.048358 9.229671 Mulliken charges: 1 1 Cl 0.181314 2 F -0.181314 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.181314 2 F -0.181314 Electronic spatial extent (au): = 72.5037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2355 Tot= 0.2355 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0147 YY= -17.0147 ZZ= -15.7227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4307 YY= -0.4307 ZZ= 0.8614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -3.0554 XYY= 0.0000 XXY= 0.0000 XXZ= -2.5834 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.5834 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.2567 YYYY= -16.2567 ZZZZ= -43.0097 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.4189 XXZZ= -10.7750 YYZZ= -10.7750 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 6.228008685713D+01 E-N=-1.456270649226D+03 KE= 5.590342397225D+02 Symmetry A1 KE= 4.535647815505D+02 Symmetry A2 KE=-2.067936344193D-51 Symmetry B1 KE= 5.273472908596D+01 Symmetry B2 KE= 5.273472908596D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.611774 136.906565 2 O -24.762393 37.072836 3 O -9.529591 21.544448 4 O -7.300215 20.499845 5 O -7.279174 20.557034 6 O -7.279174 20.557034 7 O -1.435496 3.783864 8 O -0.801052 3.766482 9 O -0.590384 2.877048 10 O -0.590384 2.877048 11 O -0.579217 3.208351 12 O -0.273775 2.933282 13 O -0.273775 2.933282 14 V 0.025255 2.251082 15 V 0.337681 2.397106 16 V 0.404125 2.480725 17 V 0.404125 2.480725 18 V 0.488676 3.805718 19 V 0.804741 3.197089 20 V 0.804741 3.197089 21 V 0.812579 2.588276 22 V 0.812580 2.588276 23 V 0.965326 3.054524 24 V 1.218535 4.095572 25 V 1.218535 4.095572 26 V 1.375457 5.110119 27 V 1.565057 3.177422 28 V 1.766155 2.870794 29 V 1.766155 2.870794 30 V 2.137990 3.705789 31 V 2.137990 3.705789 32 V 3.131951 6.648411 33 V 3.989514 11.849340 34 V 4.305693 14.585360 Total kinetic energy from orbitals= 5.590342397225D+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: ERODRIGUEZ_CLF_OPTF_POP 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 -99.43469 2 Cl 1 S Cor( 2S) 1.99990 -11.52878 3 Cl 1 S Val( 3S) 1.82960 -0.88345 4 Cl 1 S Ryd( 4S) 0.01534 0.49152 5 Cl 1 S Ryd( 5S) 0.00000 4.18560 6 Cl 1 px Cor( 2p) 1.99999 -7.27444 7 Cl 1 px Val( 3p) 1.99676 -0.34646 8 Cl 1 px Ryd( 4p) 0.00767 0.42105 9 Cl 1 py Cor( 2p) 1.99999 -7.27444 10 Cl 1 py Val( 3p) 1.99676 -0.34646 11 Cl 1 py Ryd( 4p) 0.00767 0.42105 12 Cl 1 pz Cor( 2p) 1.99995 -7.28965 13 Cl 1 pz Val( 3p) 0.69313 -0.23065 14 Cl 1 pz Ryd( 4p) 0.01689 0.63043 15 Cl 1 dxy Ryd( 3d) 0.00000 0.84110 16 Cl 1 dxz Ryd( 3d) 0.01235 0.99988 17 Cl 1 dyz Ryd( 3d) 0.01235 0.99988 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.84110 19 Cl 1 dz2 Ryd( 3d) 0.01051 1.25541 20 F 2 S Cor( 1S) 1.99993 -24.51956 21 F 2 S Val( 2S) 1.82749 -1.35262 22 F 2 S Ryd( 3S) 0.00090 2.13696 23 F 2 S Ryd( 4S) 0.00009 2.77381 24 F 2 px Val( 2p) 1.97271 -0.50341 25 F 2 px Ryd( 3p) 0.00134 1.27142 26 F 2 py Val( 2p) 1.97271 -0.50341 27 F 2 py Ryd( 3p) 0.00134 1.27142 28 F 2 pz Val( 2p) 1.58229 -0.55803 29 F 2 pz Ryd( 3p) 0.00054 2.53875 30 F 2 dxy Ryd( 3d) 0.00000 1.73764 31 F 2 dxz Ryd( 3d) 0.00918 1.85402 32 F 2 dyz Ryd( 3d) 0.00918 1.85402 33 F 2 dx2y2 Ryd( 3d) 0.00000 1.73764 34 F 2 dz2 Ryd( 3d) 0.02344 1.94981 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 0.40113 9.99984 6.51624 0.08280 16.59887 F 2 -0.40113 1.99993 7.35519 0.04600 9.40113 ======================================================================= * Total * 0.00000 11.99976 13.87144 0.12880 26.00000 Natural Population -------------------------------------------------------- Core 11.99976 ( 99.9980% of 12) Valence 13.87144 ( 99.0817% of 14) Natural Minimal Basis 25.87120 ( 99.5046% of 26) Natural Rydberg Basis 0.12880 ( 0.4954% of 26) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.83)3p( 4.69)4S( 0.02)3d( 0.04)4p( 0.03) F 2 [core]2S( 1.83)2p( 5.53)3d( 0.04) 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 25.95462 0.04538 6 1 0 6 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 11.99976 ( 99.998% of 12) Valence Lewis 13.95486 ( 99.678% of 14) ================== ============================ Total Lewis 25.95462 ( 99.825% of 26) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 26) Rydberg non-Lewis 0.04538 ( 0.175% of 26) ================== ============================ Total non-Lewis 0.04538 ( 0.175% of 26) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (2.00000) BD ( 1)Cl 1 - F 2 ( 28.12%) 0.5303*Cl 1 s( 13.66%)p 6.20( 84.68%)d 0.12( 1.65%) 0.0000 0.0000 0.3375 -0.1509 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9056 0.1637 0.0000 0.0000 0.0000 0.0000 0.1285 ( 71.88%) 0.8478* F 2 s( 29.70%)p 2.32( 68.81%)d 0.05( 1.49%) 0.0000 0.5446 -0.0214 -0.0014 0.0000 0.0000 0.0000 0.0000 0.8293 -0.0186 0.0000 0.0000 0.0000 0.0000 0.1219 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. (1.99990) 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. (1.99999) 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. (1.99999) 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. (1.99995) 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. (1.99993) CR ( 1) F 2 s(100.00%) 1.0000 0.0001 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. (1.99976) LP ( 1)Cl 1 s( 88.31%)p 0.13( 11.63%)d 0.00( 0.06%) 0.0000 0.0000 0.9396 0.0152 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3404 -0.0212 0.0000 0.0000 0.0000 0.0000 -0.0240 9. (1.99795) 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 0.9997 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 10. (1.99795) 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 0.9997 0.0245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 11. (1.99685) LP ( 1) F 2 s( 70.18%)p 0.42( 29.73%)d 0.00( 0.09%) -0.0001 0.8377 0.0100 0.0007 0.0000 0.0000 0.0000 0.0000 -0.5452 0.0041 0.0000 0.0000 0.0000 0.0000 -0.0306 12. (1.98117) LP ( 2) F 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.9979 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0650 0.0000 0.0000 0.0000 13. (1.98117) LP ( 3) F 2 s( 0.00%)p 1.00( 99.58%)d 0.00( 0.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9979 0.0067 0.0000 0.0000 0.0000 0.0000 0.0650 0.0000 0.0000 14. (0.01883) RY*( 1)Cl 1 s( 0.00%)p 1.00( 34.41%)d 1.91( 65.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.5864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8099 0.0000 0.0000 0.0000 15. (0.01883) RY*( 2)Cl 1 s( 0.00%)p 1.00( 34.41%)d 1.91( 65.59%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.5864 0.0000 0.0000 0.0000 0.0000 0.0000 0.8099 0.0000 0.0000 16. (0.00321) RY*( 3)Cl 1 s( 64.81%)p 0.52( 33.57%)d 0.02( 1.62%) 0.0000 0.0000 0.0543 0.8028 -0.0269 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2278 -0.5327 0.0000 0.0000 0.0000 0.0000 -0.1271 17. (0.00003) RY*( 4)Cl 1 s( 20.98%)p 1.08( 22.60%)d 2.69( 56.42%) 18. (0.00001) RY*( 5)Cl 1 s( 12.25%)p 3.88( 47.50%)d 3.29( 40.25%) 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( 99.98%)p 0.00( 0.02%)d 0.00( 0.00%) 21. (0.00000) RY*( 8)Cl 1 s( 0.00%)p 1.00( 65.59%)d 0.52( 34.41%) 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( 65.59%)d 0.52( 34.41%) 24. (0.00205) RY*( 1) F 2 s( 0.00%)p 1.00( 60.84%)d 0.64( 39.16%) 0.0000 0.0000 0.0000 0.0000 0.0355 0.7792 0.0000 0.0000 0.0000 0.0000 0.0000 -0.6258 0.0000 0.0000 0.0000 25. (0.00205) RY*( 2) F 2 s( 0.00%)p 1.00( 60.84%)d 0.64( 39.16%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0355 0.7792 0.0000 0.0000 0.0000 0.0000 -0.6258 0.0000 0.0000 26. (0.00031) RY*( 3) F 2 s( 32.25%)p 0.04( 1.13%)d 2.07( 66.62%) 0.0000 -0.0349 -0.3754 0.4247 0.0000 0.0000 0.0000 0.0000 -0.1057 0.0111 0.0000 0.0000 0.0000 0.0000 0.8162 27. (0.00005) RY*( 4) F 2 s( 57.63%)p 0.35( 20.41%)d 0.38( 21.97%) 28. (0.00000) RY*( 5) F 2 s( 14.86%)p 5.38( 79.92%)d 0.35( 5.23%) 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( 0.00%)p 1.00( 39.58%)d 1.53( 60.42%) 31. (0.00000) RY*( 8) F 2 s( 0.00%)p 1.00( 39.58%)d 1.53( 60.42%) 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( 95.39%)p 0.00( 0.01%)d 0.05( 4.61%) 34. (0.00000) BD*( 1)Cl 1 - F 2 ( 71.88%) 0.8478*Cl 1 s( 13.66%)p 6.20( 84.68%)d 0.12( 1.65%) ( 28.12%) -0.5303* F 2 s( 29.70%)p 2.32( 68.81%)d 0.05( 1.49%) 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 -- -- -- -- 11. LP ( 1) F 2 -- -- 180.0 0.0 -- -- -- -- 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 3. CR ( 2)Cl 1 / 26. RY*( 3) F 2 0.50 13.96 0.075 7. CR ( 1) F 2 / 16. RY*( 3)Cl 1 1.35 25.13 0.165 8. LP ( 1)Cl 1 / 26. RY*( 3) F 2 0.70 3.29 0.043 9. LP ( 2)Cl 1 / 24. RY*( 1) F 2 2.11 1.66 0.053 10. LP ( 3)Cl 1 / 25. RY*( 2) F 2 2.11 1.66 0.053 11. LP ( 1) F 2 / 16. RY*( 3)Cl 1 4.05 1.69 0.074 12. LP ( 2) F 2 / 14. RY*( 1)Cl 1 15.62 1.28 0.126 12. LP ( 2) F 2 / 21. RY*( 8)Cl 1 0.82 1.15 0.028 12. LP ( 2) F 2 / 30. RY*( 7) F 2 1.03 2.33 0.044 13. LP ( 3) F 2 / 15. RY*( 2)Cl 1 15.62 1.28 0.126 13. LP ( 3) F 2 / 23. RY*( 10)Cl 1 0.82 1.15 0.028 13. LP ( 3) F 2 / 31. RY*( 8) F 2 1.03 2.33 0.044 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 -1.29723 2. CR ( 1)Cl 1 2.00000 -99.43469 3. CR ( 2)Cl 1 1.99990 -11.52883 26(v) 4. CR ( 3)Cl 1 1.99999 -7.27443 5. CR ( 4)Cl 1 1.99999 -7.27443 6. CR ( 5)Cl 1 1.99995 -7.28965 7. CR ( 1) F 2 1.99993 -24.51983 16(v) 8. LP ( 1)Cl 1 1.99976 -0.86540 26(v) 9. LP ( 2)Cl 1 1.99795 -0.34662 24(v) 10. LP ( 3)Cl 1 1.99795 -0.34662 25(v) 11. LP ( 1) F 2 1.99685 -1.07863 16(v) 12. LP ( 2) F 2 1.98117 -0.50822 14(v),30(g),21(v) 13. LP ( 3) F 2 1.98117 -0.50822 15(v),31(g),23(v) 14. RY*( 1)Cl 1 0.01883 0.77549 15. RY*( 2)Cl 1 0.01883 0.77549 16. RY*( 3)Cl 1 0.00321 0.61327 17. RY*( 4)Cl 1 0.00003 0.89509 18. RY*( 5)Cl 1 0.00001 0.77997 19. RY*( 6)Cl 1 0.00000 0.84110 20. RY*( 7)Cl 1 0.00000 4.16015 21. RY*( 8)Cl 1 0.00000 0.64558 22. RY*( 9)Cl 1 0.00000 0.84110 23. RY*( 10)Cl 1 0.00000 0.64558 24. RY*( 1) F 2 0.00205 1.30919 25. RY*( 2) F 2 0.00205 1.30919 26. RY*( 3) F 2 0.00031 2.42620 27. RY*( 4) F 2 0.00005 2.02958 28. RY*( 5) F 2 0.00000 3.16972 29. RY*( 6) F 2 0.00000 1.73764 30. RY*( 7) F 2 0.00000 1.82107 31. RY*( 8) F 2 0.00000 1.82107 32. RY*( 9) F 2 0.00000 1.73764 33. RY*( 10) F 2 0.00000 1.78472 34. BD*( 1)Cl 1 - F 2 0.00000 0.32042 ------------------------------- Total Lewis 25.95462 ( 99.8255%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.04538 ( 0.1745%) ------------------------------- 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 0.570386948 2 9 0.000000000 0.000000000 -0.570386948 ------------------------------------------------------------------- Cartesian Forces: Max 0.570386948 RMS 0.329313058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.570386948 RMS 0.570386948 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 2.12378 ITU= 0 Eigenvalues --- 2.12378 RFO step: Lambda=-1.43494165D-01 EMin= 2.12378458D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.05157337 Iteration 2 RMS(Cart)= 0.03646788 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 2.45664 0.57039 0.00000 0.25157 0.25157 2.70822 Item Value Threshold Converged? Maximum Force 0.570387 0.000450 NO RMS Force 0.570387 0.000300 NO Maximum Displacement 0.125787 0.001800 NO RMS Displacement 0.177889 0.001200 NO Predicted change in Energy=-7.628789D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.516563 2 9 0 0.000000 0.000000 -0.916563 --------------------------------------------------------------------- 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 0.496082 2 9 0 0.000000 0.000000 -0.937045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 19.9884794 19.9884794 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 56.4947272802 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= 1.60D-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\ejr15\Molecular modelling 2\1styearlab\ERODRIGUEZ_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) (PI) (PI) (SG) (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) = -559.900667943 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0026 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 0.238235708 2 9 0.000000000 0.000000000 -0.238235708 ------------------------------------------------------------------- Cartesian Forces: Max 0.238235708 RMS 0.137545450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.238235708 RMS 0.238235708 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= -9.70D-02 DEPred=-7.63D-02 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-01 DXNew= 5.0454D-01 7.5472D-01 Trust test= 1.27D+00 RLast= 2.52D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 1.32030 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 1.022 exceeds DXMaxT= 0.505 scaled by 0.987 Quartic linear search produced a step of 4.01106. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.80907570 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.60907570 Iteration 3 RMS(Cart)= 0.14142136 RMS(Int)= 0.40907570 Iteration 4 RMS(Cart)= 0.14142136 RMS(Int)= 0.20907570 Iteration 5 RMS(Cart)= 0.14142136 RMS(Int)= 0.00907570 Iteration 6 RMS(Cart)= 0.00641749 RMS(Int)= 0.00000000 Iteration 7 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 2.70822 0.23824 1.00908 0.00000 1.00908 3.71729 Item Value Threshold Converged? Maximum Force 0.238236 0.000450 NO RMS Force 0.238236 0.000300 NO Maximum Displacement 0.504538 0.001800 NO RMS Displacement 0.713524 0.001200 NO Predicted change in Energy=-4.317870D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.783553 2 9 0 0.000000 0.000000 -1.183553 --------------------------------------------------------------------- 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 0.680922 2 9 0 0.000000 0.000000 -1.286185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 10.6094578 10.6094578 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 41.1589827468 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= 2.79D-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\ejr15\Molecular modelling 2\1styearlab\ERODRIGUEZ_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) = -559.914394133 A.U. after 14 cycles NFock= 14 Conv=0.26D-08 -V/T= 2.0042 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 -0.075740893 2 9 0.000000000 0.000000000 0.075740893 ------------------------------------------------------------------- Cartesian Forces: Max 0.075740893 RMS 0.043729025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.075740893 RMS 0.075740893 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 The second derivative matrix: R1 R1 0.31115 ITU= 0 1 Use linear search instead of GDIIS. Linear search step of 0.575 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of -0.56955. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.37471890 Iteration 2 RMS(Cart)= 0.14142136 RMS(Int)= 0.17471890 Iteration 3 RMS(Cart)= 0.12354492 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.22D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.71729 -0.07574 -0.57472 0.00000 -0.57472 3.14257 Item Value Threshold Converged? Maximum Force 0.075741 0.000450 NO RMS Force 0.075741 0.000300 NO Maximum Displacement 0.287359 0.001800 NO RMS Displacement 0.406388 0.001200 NO Predicted change in Energy=-7.857424D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.631489 2 9 0 0.000000 0.000000 -1.031489 --------------------------------------------------------------------- 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 0.575646 2 9 0 0.000000 0.000000 -1.087332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8448469 14.8448469 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 48.6862022888 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 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ejr15\Molecular modelling 2\1styearlab\ERODRIGUEZ_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. 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) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) Virtual (SG) (SG) (PI) (PI) (PI) (PI) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) 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. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -559.942695471 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 0.000487920 2 9 0.000000000 0.000000000 -0.000487920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487920 RMS 0.000281701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000487920 RMS 0.000487920 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 The second derivative matrix: R1 R1 0.13264 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.13264 RFO step: Lambda= 0.00000000D+00 EMin= 1.32636690D-01 Quartic linear search produced a step of -0.00311. Iteration 1 RMS(Cart)= 0.00126217 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 3.14257 0.00049 0.00178 0.00000 0.00178 3.14436 Item Value Threshold Converged? Maximum Force 0.000488 0.000450 NO RMS Force 0.000488 0.000300 NO Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.001262 0.001200 NO Predicted change in Energy=-6.596283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.631962 2 9 0 0.000000 0.000000 -1.031962 --------------------------------------------------------------------- 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 0.575973 2 9 0 0.000000 0.000000 -1.087950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8279975 14.8279975 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 48.6585642226 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\ejr15\Molecular modelling 2\1styearlab\ERODRIGUEZ_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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -559.942695887 A.U. after 7 cycles NFock= 7 Conv=0.23D-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 -0.000021713 2 9 0.000000000 0.000000000 0.000021713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021713 RMS 0.000012536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000021713 RMS 0.000021713 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.16D-07 DEPred=-6.60D-07 R= 6.30D-01 Trust test= 6.30D-01 RLast= 1.78D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.28551 ITU= 0 0 Eigenvalues --- 0.28551 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.82325657D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95739 0.04261 Iteration 1 RMS(Cart)= 0.00005378 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 3.14436 -0.00002 -0.00008 0.00000 -0.00008 3.14428 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-8.256327D-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 0.631962 2 9 0 0.000000 0.000000 -1.031962 --------------------------------------------------------------------- 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 0.575973 2 9 0 0.000000 0.000000 -1.087950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8279975 14.8279975 ********************************************************************** 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 0.86632 Alpha virt. eigenvalues -- 1.12574 1.24288 1.24288 1.57384 1.82425 Alpha virt. eigenvalues -- 1.82425 1.90408 1.90408 2.45230 3.72125 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 0.99013 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.04883 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 0.02745 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.00135 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 -0.00723 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00036 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 0.00003 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 -0.00001 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 0.00003 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 0.02106 0.08197 -0.02048 0.00000 2 2S 0.00000 -0.09380 -0.36590 0.09631 0.00000 3 2PX 0.04883 0.00000 0.00000 0.00000 -0.13578 4 2PY 0.99013 0.00000 0.00000 0.00000 0.01810 5 2PZ 0.00000 0.04540 0.00022 0.18397 0.00000 6 3S 0.00000 0.17853 0.76562 -0.19579 0.00000 7 3PX 0.00135 0.00000 0.00000 0.00000 0.34222 8 3PY 0.02745 0.00000 0.00000 0.00000 -0.04561 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 -0.00036 0.00000 0.00000 0.00000 0.16812 12 4PY -0.00723 0.00000 0.00000 0.00000 -0.02241 13 4PZ 0.00000 0.00193 0.01857 -0.11702 0.00000 14 5XX 0.00000 -0.01385 -0.01341 -0.01325 0.00000 15 5YY 0.00000 -0.01385 -0.01341 -0.01325 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 -0.00003 0.00000 0.00000 0.00000 -0.03800 19 5YZ -0.00052 0.00000 0.00000 0.00000 0.00506 20 2 F 1S 0.00000 -0.22158 0.08102 0.04258 0.00000 21 2S 0.00000 0.49572 -0.17796 -0.07885 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.56312 23 2PY -0.00002 0.00000 0.00000 0.00000 -0.07506 24 2PZ 0.00000 0.07812 0.14005 0.49354 0.00000 25 3S 0.00000 0.47749 -0.23716 -0.16650 0.00000 26 3PX 0.00001 0.00000 0.00000 0.00000 0.38678 27 3PY 0.00021 0.00000 0.00000 0.00000 -0.05155 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 0.03305 0.01237 0.03800 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00003 0.00000 0.00000 0.00000 0.02505 34 4YZ -0.00053 0.00000 0.00000 0.00000 -0.00334 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 -0.02022 -0.06843 2 2S 0.00000 0.00000 0.00000 0.08930 0.07820 3 2PX -0.01810 -0.15866 -0.20789 0.00000 0.00000 4 2PY -0.13578 -0.20789 0.15866 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 0.04561 0.41630 0.54549 0.00000 0.00000 8 3PY 0.34222 0.54549 -0.41630 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.62925 0.04508 10 4S 0.00000 0.00000 0.00000 -0.16423 1.90590 11 4PX 0.02241 0.20311 0.26614 0.00000 0.00000 12 4PY 0.16812 0.26614 -0.20311 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.53867 -0.34663 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 0.09451 -0.20287 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00506 0.01090 0.01428 0.00000 0.00000 19 5YZ -0.03800 0.01428 -0.01090 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 0.08048 -0.02997 22 2PX 0.07506 -0.22309 -0.29233 0.00000 0.00000 23 2PY 0.56312 -0.29233 0.22309 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.44060 0.08824 25 3S 0.00000 0.00000 0.00000 0.41310 -0.40856 26 3PX 0.05155 -0.16482 -0.21597 0.00000 0.00000 27 3PY 0.38678 -0.21597 0.16482 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 0.00334 -0.00050 -0.00065 0.00000 0.00000 34 4YZ 0.02505 -0.00065 0.00050 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 0.29053 -0.00347 -0.02559 -0.00429 4 2PY 0.00000 0.00347 0.29053 0.00429 -0.02559 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 -1.13427 0.01356 0.09077 0.01521 8 3PY 0.00000 -0.01356 -1.13427 -0.01521 0.09077 9 3PZ -1.07826 0.00000 0.00000 0.00000 0.00000 10 4S 0.05221 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.27189 -0.01521 -0.03267 -0.00547 12 4PY 0.00000 0.01521 1.27189 0.00547 -0.03267 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 0.06466 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.06793 -0.00081 0.88661 0.14856 19 5YZ 0.00000 0.00081 0.06793 -0.14856 0.88661 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 -0.05886 0.00070 0.32122 0.05382 23 2PY 0.00000 -0.00070 -0.05886 -0.05382 0.32122 24 2PZ -0.19293 0.00000 0.00000 0.00000 0.00000 25 3S 0.64639 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.09964 0.00119 -0.22010 -0.03688 27 3PY 0.00000 -0.00119 -0.09964 0.03688 -0.22010 28 3PZ 0.12535 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 -0.03006 0.00036 -0.15186 -0.02545 34 4YZ 0.00000 -0.00036 -0.03006 0.02545 -0.15186 21 22 23 24 25 V V V V V Eigenvalues -- 0.81964 0.81964 0.86632 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 0.00101 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.01334 5 2PZ 0.00000 0.00000 -0.02891 0.05584 0.00000 6 3S 0.00000 0.00000 -0.14036 0.33226 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00560 8 3PY 0.00000 0.00000 0.00000 0.00000 0.07372 9 3PZ 0.00000 0.00000 0.15197 -0.27859 0.00000 10 4S 0.00000 0.00000 0.11562 -0.50864 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.02032 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.26730 13 4PZ 0.00000 0.00000 -0.16168 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 -0.31539 0.00000 17 5XY 0.99817 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 -0.02537 19 5YZ 0.00000 0.00000 0.00000 0.00000 0.33367 20 2 F 1S 0.00000 0.00000 -0.00760 -0.08429 0.00000 21 2S 0.00000 0.00000 -0.97467 -1.15508 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.06652 23 2PY 0.00000 0.00000 0.00000 0.00000 -0.87500 24 2PZ 0.00000 0.00000 -0.06354 0.72052 0.00000 25 3S 0.00000 0.00000 1.54834 2.58425 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 -0.08254 27 3PY 0.00000 0.00000 0.00000 0.00000 1.08568 28 3PZ 0.00000 0.00000 -0.15836 -0.63104 0.00000 29 4XX 0.00000 0.03687 -0.41141 -0.56163 0.00000 30 4YY 0.00000 -0.03687 -0.41141 -0.56163 0.00000 31 4ZZ 0.00000 0.00000 -0.32543 -0.53873 0.00000 32 4XY 0.04258 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 0.01075 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.14146 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 -0.01334 0.00000 0.00000 0.00000 0.02136 4 2PY -0.00101 0.00000 0.00000 0.00000 0.01159 5 2PZ 0.00000 -0.00585 0.00000 0.00000 0.00000 6 3S 0.00000 0.32345 0.00000 0.00000 0.00000 7 3PX 0.07372 0.00000 0.00000 0.00000 -0.05270 8 3PY 0.00560 0.00000 0.00000 0.00000 -0.02860 9 3PZ 0.00000 0.06248 0.00000 0.00000 0.00000 10 4S 0.00000 -0.93448 0.00000 0.00000 0.00000 11 4PX -0.26730 0.00000 0.00000 0.00000 -0.10427 12 4PY -0.02032 0.00000 0.00000 0.00000 -0.05659 13 4PZ 0.00000 0.76110 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 -0.37486 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06428 0.00000 18 5XZ 0.33367 0.00000 0.00000 0.00000 0.30693 19 5YZ 0.02537 0.00000 0.00000 0.00000 0.16657 20 2 F 1S 0.00000 -0.09582 0.00000 0.00000 0.00000 21 2S 0.00000 -1.39237 0.00000 0.00000 0.00000 22 2PX -0.87500 0.00000 0.00000 0.00000 -0.10145 23 2PY -0.06652 0.00000 0.00000 0.00000 -0.05506 24 2PZ 0.00000 -0.48771 0.00000 0.00000 0.00000 25 3S 0.00000 3.15042 0.00000 0.00000 0.00000 26 3PX 1.08568 0.00000 0.00000 0.00000 0.15578 27 3PY 0.08254 0.00000 0.00000 0.00000 0.08454 28 3PZ 0.00000 1.03247 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.30586 0.86544 0.00000 0.00000 30 4YY 0.00000 -0.30586 -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 -0.14146 0.00000 0.00000 0.00000 0.87616 34 4YZ -0.01075 0.00000 0.00000 0.00000 0.47549 31 32 33 34 V V V V Eigenvalues -- 1.90408 2.45230 3.72125 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 -0.01159 0.00000 0.00000 0.00000 4 2PY 0.02136 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.15926 -0.02006 -0.03733 6 3S 0.00000 -0.71964 0.36275 5.48906 7 3PX 0.02860 0.00000 0.00000 0.00000 8 3PY -0.05270 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.67182 0.19312 0.15713 10 4S 0.00000 -0.52313 -0.72642 0.03918 11 4PX 0.05659 0.00000 0.00000 0.00000 12 4PY -0.10427 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.30181 0.56653 -0.00811 14 5XX 0.00000 0.55802 -0.02788 -2.40230 15 5YY 0.00000 0.55802 -0.02788 -2.40230 16 5ZZ 0.00000 -0.47286 -0.33422 -2.58110 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.16657 0.00000 0.00000 0.00000 19 5YZ 0.30693 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00590 -0.59552 0.02706 21 2S 0.00000 -0.95551 -1.37999 -0.09352 22 2PX 0.05506 0.00000 0.00000 0.00000 23 2PY -0.10145 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.38174 -0.21957 -0.06932 25 3S 0.00000 1.69334 6.61455 -0.11941 26 3PX -0.08454 0.00000 0.00000 0.00000 27 3PY 0.15578 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.01540 0.66140 0.20067 29 4XX 0.00000 -0.60132 -2.45955 -0.00791 30 4YY 0.00000 -0.60132 -2.45955 -0.00791 31 4ZZ 0.00000 0.82852 -2.08397 0.35281 32 4XY 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.47549 0.00000 0.00000 0.00000 34 4YZ 0.87616 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 -0.06990 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 -0.00642 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 -0.01951 -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 -0.00276 -0.00086 30 4YY -0.00052 0.00000 0.00000 -0.00276 -0.00086 31 4ZZ 0.01568 0.00000 0.00000 -0.04118 -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 1.52048 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 16.633869 0.083783 2 F 0.083783 9.198565 Mulliken charges: 1 1 Cl 0.282348 2 F -0.282348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282348 2 F -0.282348 Electronic spatial extent (au): = 95.1523 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= 1.0664 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= -62.5947 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4651 YYZZ= -14.4651 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.865856422256D+01 E-N=-1.428923792966D+03 KE= 5.578701116535D+02 Symmetry A1 KE= 4.526831678625D+02 Symmetry A2 KE= 3.323640056414D-29 Symmetry B1 KE= 5.259347189549D+01 Symmetry B2 KE= 5.259347189549D+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 -7.310669 20.531033 5 O -7.292114 20.562403 6 O -7.292114 20.562403 7 O -1.218781 3.708464 8 O -0.833079 3.530960 9 O -0.523203 3.020851 10 O -0.467207 2.842490 11 O -0.467207 2.842490 12 O -0.328509 2.891843 13 O -0.328509 2.891843 14 V -0.121343 3.374376 15 V 0.320162 2.043527 16 V 0.383699 2.666966 17 V 0.418721 2.581598 18 V 0.418721 2.581598 19 V 0.743401 2.822902 20 V 0.743401 2.822902 21 V 0.819636 2.620001 22 V 0.819639 2.620001 23 V 0.866321 2.870175 24 V 1.125736 3.832480 25 V 1.242879 4.358752 26 V 1.242879 4.358752 27 V 1.573839 3.246355 28 V 1.824252 2.807801 29 V 1.824252 2.807801 30 V 1.904079 3.104023 31 V 1.904079 3.104023 32 V 2.452302 5.454893 33 V 3.721254 10.990391 34 V 4.239596 14.740838 Total kinetic energy from orbitals= 5.578701116535D+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: ERODRIGUEZ_CLF_OPTF_POP 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 -100.36465 2 Cl 1 S Cor( 2S) 1.99999 -10.75178 3 Cl 1 S Val( 3S) 1.93571 -0.86818 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) 0.73434 -0.30050 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 0.85891 17 Cl 1 dyz Ryd( 3d) 0.00318 0.85891 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82251 19 Cl 1 dz2 Ryd( 3d) 0.00518 1.08717 20 F 2 S Cor( 1S) 1.99999 -24.60597 21 F 2 S Val( 2S) 1.94573 -1.26474 22 F 2 S Ryd( 3S) 0.00109 1.66515 23 F 2 S Ryd( 4S) 0.00002 3.21842 24 F 2 px Val( 2p) 1.99546 -0.42991 25 F 2 px Ryd( 3p) 0.00007 1.19561 26 F 2 py Val( 2p) 1.99546 -0.42991 27 F 2 py Ryd( 3p) 0.00007 1.19561 28 F 2 pz Val( 2p) 1.36276 -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 2.07690 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%)d88.03( 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%)d88.03( 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 0.5216 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( 65.40%) 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%)p54.41( 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( 84.48%)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 -0.72562 2. CR ( 1)Cl 1 2.00000 -100.36465 3. CR ( 2)Cl 1 1.99999 -10.75177 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 -24.60597 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 0.83233 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 4.15127 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 0.70568 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 1.57777 29. RY*( 6) F 2 0.00000 1.82138 30. RY*( 7) F 2 0.00000 2.09284 31. RY*( 8) F 2 0.00001 3.17814 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 -0.06538 ------------------------------- 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-101|FOpt|RB3LYP|6-31G(d,p)|Cl1F1|EJR15|16-M ar-2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid =ultrafine pop=(full,nbo)||ERODRIGUEZ_CLF_OPTF_POP||0,1|Cl,0.,0.,0.631 96159|F,0.,0.,-1.03196159||Version=EM64W-G09RevD.01|State=1-SG|HF=-559 .9426959|RMSD=2.296e-009|RMSF=1.254e-005|Dipole=0.,0.,0.3847388|Quadru pole=-0.3964044,-0.3964044,0.7928088,0.,0.,0.|PG=C*V [C*(F1Cl1)]||@ THE WORLD IS MADE UP OF THE WILLS, THE WON'TS, AND THE CANT'S: THE WILLS DO EVERYTHING, THE WON'TS DO NOTHING, THE CAN'TS CAN'T DO ANYTHING. -- FROM WALT DISNEY'S "BLACK HOLE" Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 16 11:56:12 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\ejr15\Molecular modelling 2\1styearlab\ERODRIGUEZ_CLF_OPTF_POP.chk" ----------------------- ERODRIGUEZ_CLF_OPTF_POP ----------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,0.,0.,0.63196159 F,0,0.,0.,-1.03196159 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 0.631962 2 9 0 0.000000 0.000000 -1.031962 --------------------------------------------------------------------- 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 0.575973 2 9 0 0.000000 0.000000 -1.087950 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 14.8279975 14.8279975 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 48.6585642226 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\ejr15\Molecular modelling 2\1styearlab\ERODRIGUEZ_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. An orbital has undefined symmetry, so N**3 symmetry is turned off. SCF Done: E(RB3LYP) = -559.942695887 A.U. after 1 cycles NFock= 1 Conv=0.35D-09 -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 canonical form, NReq=1037560. 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= 6.98D-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 0.86632 Alpha virt. eigenvalues -- 1.12574 1.24288 1.24288 1.57384 1.82425 Alpha virt. eigenvalues -- 1.82425 1.90408 1.90408 2.45230 3.72125 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 -0.26103 4 2PY 0.00000 0.00000 0.00000 0.00000 0.95635 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 -0.00724 8 3PY 0.00000 0.00000 0.00000 0.00000 0.02651 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 0.00191 12 4PY 0.00000 0.00000 0.00000 0.00000 -0.00699 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 0.00014 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.00050 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 0.00001 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 -0.00006 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00020 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 0.00014 34 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00051 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 0.02106 0.08197 -0.02048 0.00000 2 2S 0.00000 -0.09380 -0.36590 0.09631 0.00000 3 2PX 0.95635 0.00000 0.00000 0.00000 -0.13698 4 2PY 0.26103 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 0.76562 -0.19579 0.00000 7 3PX 0.02651 0.00000 0.00000 0.00000 0.34525 8 3PY 0.00724 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 -0.00699 0.00000 0.00000 0.00000 0.16960 12 4PY -0.00191 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 -0.01325 0.00000 15 5YY 0.00000 -0.01385 -0.01341 -0.01325 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 -0.00050 0.00000 0.00000 0.00000 -0.03833 19 5YZ -0.00014 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 0.49572 -0.17796 -0.07885 0.00000 22 2PX -0.00002 0.00000 0.00000 0.00000 0.56810 23 2PY -0.00001 0.00000 0.00000 0.00000 0.00001 24 2PZ 0.00000 0.07812 0.14005 0.49354 0.00000 25 3S 0.00000 0.47749 -0.23716 -0.16650 0.00000 26 3PX 0.00020 0.00000 0.00000 0.00000 0.39020 27 3PY 0.00006 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 0.03305 0.01237 0.03800 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ -0.00051 0.00000 0.00000 0.00000 0.02528 34 4YZ -0.00014 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 -0.02022 -0.06843 2 2S 0.00000 0.00000 0.00000 0.08930 0.07820 3 2PX 0.00000 -0.00001 -0.26152 0.00000 0.00000 4 2PY -0.13698 -0.26152 0.00001 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 0.00001 0.68620 0.00000 0.00000 8 3PY 0.34525 0.68620 -0.00001 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.62925 0.04508 10 4S 0.00000 0.00000 0.00000 -0.16423 1.90590 11 4PX 0.00000 0.00001 0.33478 0.00000 0.00000 12 4PY 0.16960 0.33478 -0.00001 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.53867 -0.34663 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 0.09451 -0.20287 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 0.08048 -0.02997 22 2PX -0.00001 -0.00001 -0.36773 0.00000 0.00000 23 2PY 0.56810 -0.36773 0.00001 0.00000 0.00000 24 2PZ 0.00000 0.00000 0.00000 0.44060 0.08824 25 3S 0.00000 0.00000 0.00000 0.41310 -0.40856 26 3PX 0.00000 -0.00001 -0.27168 0.00000 0.00000 27 3PY 0.39020 -0.27168 0.00001 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 0.28569 -0.05291 -0.02478 -0.00770 4 2PY 0.00000 0.05291 0.28569 0.00770 -0.02478 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 -1.11538 0.20658 0.08789 0.02730 8 3PY 0.00000 -0.20658 -1.11538 -0.02730 0.08789 9 3PZ -1.07826 0.00000 0.00000 0.00000 0.00000 10 4S 0.05221 0.00000 0.00000 0.00000 0.00000 11 4PX 0.00000 1.25071 -0.23164 -0.03163 -0.00983 12 4PY 0.00000 0.23164 1.25071 0.00983 -0.03163 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 0.06466 0.00000 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.06680 -0.01237 0.85851 0.26667 19 5YZ 0.00000 0.01237 0.06680 -0.26667 0.85851 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 -0.05788 0.01072 0.31104 0.09661 23 2PY 0.00000 -0.01072 -0.05788 -0.09661 0.31104 24 2PZ -0.19293 0.00000 0.00000 0.00000 0.00000 25 3S 0.64639 0.00000 0.00000 0.00000 0.00000 26 3PX 0.00000 -0.09798 0.01815 -0.21312 -0.06620 27 3PY 0.00000 -0.01815 -0.09798 0.06620 -0.21312 28 3PZ 0.12535 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 -0.02956 0.00548 -0.14705 -0.04568 34 4YZ 0.00000 -0.00548 -0.02956 0.04568 -0.14705 21 22 23 24 25 V V V V V Eigenvalues -- 0.81964 0.81964 0.86632 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 -0.01159 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00669 5 2PZ 0.00000 0.00000 -0.02891 0.05584 0.00000 6 3S 0.00000 0.00000 -0.14036 0.33226 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.06403 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.03696 9 3PZ 0.00000 0.00000 0.15197 -0.27859 0.00000 10 4S 0.00000 0.00000 0.11562 -0.50864 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 -0.23218 12 4PY 0.00000 0.00000 0.00000 0.00000 0.13401 13 4PZ 0.00000 0.00000 -0.16168 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 -0.31539 0.00000 17 5XY 0.99817 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 0.00000 0.00000 0.28982 19 5YZ 0.00000 0.00000 0.00000 0.00000 -0.16727 20 2 F 1S 0.00000 0.00000 -0.00760 -0.08429 0.00000 21 2S 0.00000 0.00000 -0.97467 -1.15508 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 -0.76002 23 2PY 0.00000 0.00000 0.00000 0.00000 0.43866 24 2PZ 0.00000 0.00000 -0.06354 0.72052 0.00000 25 3S 0.00000 0.00000 1.54834 2.58425 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.94301 27 3PY 0.00000 0.00000 0.00000 0.00000 -0.54428 28 3PZ 0.00000 0.00000 -0.15836 -0.63104 0.00000 29 4XX 0.00000 0.03687 -0.41141 -0.56163 0.00000 30 4YY 0.00000 -0.03687 -0.41141 -0.56163 0.00000 31 4ZZ 0.00000 0.00000 -0.32543 -0.53873 0.00000 32 4XY 0.04258 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 0.00000 0.00000 -0.12287 34 4YZ 0.00000 0.00000 0.00000 0.00000 0.07092 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 -0.00669 0.00000 0.00000 0.00000 0.00832 4 2PY -0.01159 0.00000 0.00000 0.00000 0.02284 5 2PZ 0.00000 -0.00585 0.00000 0.00000 0.00000 6 3S 0.00000 0.32345 0.00000 0.00000 0.00000 7 3PX 0.03696 0.00000 0.00000 0.00000 -0.02052 8 3PY 0.06403 0.00000 0.00000 0.00000 -0.05635 9 3PZ 0.00000 0.06248 0.00000 0.00000 0.00000 10 4S 0.00000 -0.93448 0.00000 0.00000 0.00000 11 4PX -0.13401 0.00000 0.00000 0.00000 -0.04060 12 4PY -0.23218 0.00000 0.00000 0.00000 -0.11148 13 4PZ 0.00000 0.76110 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 -0.37486 0.00000 0.00000 0.00000 17 5XY 0.00000 0.00000 0.00000 -0.06428 0.00000 18 5XZ 0.16727 0.00000 0.00000 0.00000 0.11950 19 5YZ 0.28982 0.00000 0.00000 0.00000 0.32814 20 2 F 1S 0.00000 -0.09582 0.00000 0.00000 0.00000 21 2S 0.00000 -1.39237 0.00000 0.00000 0.00000 22 2PX -0.43866 0.00000 0.00000 0.00000 -0.03950 23 2PY -0.76002 0.00000 0.00000 0.00000 -0.10846 24 2PZ 0.00000 -0.48771 0.00000 0.00000 0.00000 25 3S 0.00000 3.15042 0.00000 0.00000 0.00000 26 3PX 0.54428 0.00000 0.00000 0.00000 0.06065 27 3PY 0.94301 0.00000 0.00000 0.00000 0.16654 28 3PZ 0.00000 1.03247 0.00000 0.00000 0.00000 29 4XX 0.00000 -0.30586 0.86544 0.00000 0.00000 30 4YY 0.00000 -0.30586 -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 -0.07092 0.00000 0.00000 0.00000 0.34113 34 4YZ -0.12287 0.00000 0.00000 0.00000 0.93668 31 32 33 34 V V V V Eigenvalues -- 1.90408 2.45230 3.72125 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 0.02284 0.00000 0.00000 0.00000 4 2PY -0.00832 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.15926 -0.02006 -0.03733 6 3S 0.00000 -0.71964 0.36275 5.48906 7 3PX -0.05635 0.00000 0.00000 0.00000 8 3PY 0.02052 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.67182 0.19312 0.15713 10 4S 0.00000 -0.52313 -0.72642 0.03918 11 4PX -0.11148 0.00000 0.00000 0.00000 12 4PY 0.04060 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.30181 0.56653 -0.00811 14 5XX 0.00000 0.55802 -0.02788 -2.40230 15 5YY 0.00000 0.55802 -0.02788 -2.40230 16 5ZZ 0.00000 -0.47286 -0.33422 -2.58110 17 5XY 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.32814 0.00000 0.00000 0.00000 19 5YZ -0.11950 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00590 -0.59552 0.02706 21 2S 0.00000 -0.95551 -1.37999 -0.09352 22 2PX -0.10846 0.00000 0.00000 0.00000 23 2PY 0.03950 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.38174 -0.21957 -0.06932 25 3S 0.00000 1.69334 6.61455 -0.11941 26 3PX 0.16654 0.00000 0.00000 0.00000 27 3PY -0.06065 0.00000 0.00000 0.00000 28 3PZ 0.00000 1.01540 0.66140 0.20067 29 4XX 0.00000 -0.60132 -2.45955 -0.00791 30 4YY 0.00000 -0.60132 -2.45955 -0.00791 31 4ZZ 0.00000 0.82852 -2.08397 0.35281 32 4XY 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.93668 0.00000 0.00000 0.00000 34 4YZ -0.34113 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 -0.06990 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 -0.00642 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 -0.01951 -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 -0.00276 -0.00086 30 4YY -0.00052 0.00000 0.00000 -0.00276 -0.00086 31 4ZZ 0.01568 0.00000 0.00000 -0.04118 -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 1.52048 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 16.633869 0.083783 2 F 0.083783 9.198565 Mulliken charges: 1 1 Cl 0.282348 2 F -0.282348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.282348 2 F -0.282348 APT charges: 1 1 Cl 0.209856 2 F -0.209856 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 0.209856 2 F -0.209856 Electronic spatial extent (au): = 95.1523 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= 1.0664 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= -62.5947 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2873 XXZZ= -14.4651 YYZZ= -14.4651 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.865856422256D+01 E-N=-1.428923793169D+03 KE= 5.578701117600D+02 Symmetry A1 KE= 4.526831679048D+02 Symmetry A2 KE= 6.322136190695D-30 Symmetry B1 KE= 5.259347192760D+01 Symmetry B2 KE= 5.259347192760D+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 -7.310669 20.531033 5 O -7.292114 20.562403 6 O -7.292114 20.562403 7 O -1.218781 3.708464 8 O -0.833079 3.530960 9 O -0.523203 3.020851 10 O -0.467207 2.842490 11 O -0.467207 2.842490 12 O -0.328509 2.891843 13 O -0.328509 2.891843 14 V -0.121343 3.374376 15 V 0.320162 2.043527 16 V 0.383699 2.666966 17 V 0.418721 2.581598 18 V 0.418721 2.581598 19 V 0.743401 2.822902 20 V 0.743401 2.822902 21 V 0.819636 2.620001 22 V 0.819639 2.620001 23 V 0.866321 2.870175 24 V 1.125736 3.832480 25 V 1.242879 4.358752 26 V 1.242879 4.358752 27 V 1.573839 3.246355 28 V 1.824252 2.807801 29 V 1.824252 2.807801 30 V 1.904079 3.104023 31 V 1.904079 3.104023 32 V 2.452302 5.454893 33 V 3.721254 10.990391 34 V 4.239596 14.740838 Total kinetic energy from orbitals= 5.578701117600D+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: ERODRIGUEZ_CLF_OPTF_POP 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 -100.36465 2 Cl 1 S Cor( 2S) 1.99999 -10.75178 3 Cl 1 S Val( 3S) 1.93571 -0.86818 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) 0.73434 -0.30050 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 0.85891 17 Cl 1 dyz Ryd( 3d) 0.00318 0.85891 18 Cl 1 dx2y2 Ryd( 3d) 0.00000 0.82251 19 Cl 1 dz2 Ryd( 3d) 0.00518 1.08717 20 F 2 S Cor( 1S) 1.99999 -24.60597 21 F 2 S Val( 2S) 1.94573 -1.26474 22 F 2 S Ryd( 3S) 0.00109 1.66515 23 F 2 S Ryd( 4S) 0.00002 3.21842 24 F 2 px Val( 2p) 1.99546 -0.42991 25 F 2 px Ryd( 3p) 0.00007 1.19561 26 F 2 py Val( 2p) 1.99546 -0.42991 27 F 2 py Ryd( 3p) 0.00007 1.19561 28 F 2 pz Val( 2p) 1.36276 -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 2.07690 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%)d88.03( 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%)d88.03( 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 0.5216 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( 65.40%) 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%)p54.41( 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( 84.48%)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 -0.72562 2. CR ( 1)Cl 1 2.00000 -100.36465 3. CR ( 2)Cl 1 1.99999 -10.75177 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 -24.60597 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 0.83233 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 4.15127 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 0.70568 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 1.57777 29. RY*( 6) F 2 0.00000 1.82138 30. RY*( 7) F 2 0.00000 2.09284 31. RY*( 8) F 2 0.00001 3.17814 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 -0.06538 ------------------------------- 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 --- -6.8637 -6.8637 -0.0044 -0.0043 0.0018 781.8723 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.5162156 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 -- 781.8723 Red. masses -- 22.6381 Frc consts -- 8.1538 IR Inten -- 11.7265 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 121.71173 121.71173 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) 0.71163 Rotational constant (GHZ): 14.827997 Zero-point vibrational energy 4676.6 (Joules/Mol) 1.11774 (Kcal/Mol) Vibrational temperatures: 1124.94 (Kelvin) Zero-point correction= 0.001781 (Hartree/Particle) Thermal correction to Energy= 0.004225 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 0.101302D+10 9.005618 20.736202 Total V=0 0.668233D+10 9.824928 22.622733 Vib (Bot) 0.155163D+00 -0.809213 -1.863281 Vib (V=0) 0.102352D+01 0.010097 0.023250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.155830D+08 7.192651 16.561690 Rotational 0.418967D+03 2.622180 6.037793 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000021716 2 9 0.000000000 0.000000000 0.000021716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021716 RMS 0.000012538 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021716 RMS 0.000021716 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 0.28479 ITU= 0 Eigenvalues --- 0.28479 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005392 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 3.14436 -0.00002 0.00000 -0.00008 -0.00008 3.14428 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-8.279391D-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-101|Freq|RB3LYP|6-31G(d,p)|Cl1F1|EJR15|16-M ar-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||ERODRIGUEZ_CLF_OPTF_POP||0,1|Cl,0.,0.,0.63196159|F,0.,0., -1.03196159||Version=EM64W-G09RevD.01|State=1-SG|HF=-559.9426959|RMSD= 3.475e-010|RMSF=1.254e-005|ZeroPoint=0.0017812|Thermal=0.0042255|Dipol e=0.,0.,0.3847388|DipoleDeriv=0.1223804,0.,0.,0.,0.1223804,0.,0.,0.,0. 3848072,-0.1223804,0.,0.,0.,-0.1223804,0.,0.,0.,-0.3848072|Polar=7.372 4886,0.,7.3724886,0.,0.,16.8754708|PG=C*V [C*(F1Cl1)]|NImag=0||-0.0000 2195,0.,-0.00002195,0.,0.,0.28479425,0.00002195,0.,0.,-0.00002195,0.,0 .00002195,0.,0.,-0.00002195,0.,0.,-0.28479425,0.,0.,0.28479425||0.,0., 0.00002172,0.,0.,-0.00002172|||@ LENDING MONEY TO FRIENDS CAUSES THEM TO LOSE THEIR MEMORIES. -- PETER'S THEORY OF RECIPROCAL INHIBITION OF FISCAL RECALL Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 16 11:56:19 2016.