Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5708. 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. 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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 23-Mar-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_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; ------------------------- ClF3 T shape optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -2.10356 0.33981 0. F -0.53356 0.33981 0. F -2.10356 0.33981 -1.57 F -2.10356 0.33981 1.57 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.57 estimate D2E/DX2 ! ! R2 R(1,3) 1.57 estimate D2E/DX2 ! ! R3 R(1,4) 1.57 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 L(3,1,4,2,-1) 180.0 estimate D2E/DX2 ! ! A4 L(3,1,4,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 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 -2.103560 0.339806 0.000000 2 9 0 -0.533560 0.339806 0.000000 3 9 0 -2.103560 0.339806 -1.570000 4 9 0 -2.103560 0.339806 1.570000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.570000 0.000000 3 F 1.570000 2.220315 0.000000 4 F 1.570000 2.220315 3.140000 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.321136 2 9 0 0.000000 0.000000 -1.248864 3 9 0 0.000000 1.570000 0.321136 4 9 0 0.000000 -1.570000 0.321136 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6019266 5.3959857 3.8633614 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 206.9693962414 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 5.04D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 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 (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. 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) = -759.432064182 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (B2) (A1) (B2) (A1) (A1) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.78344 -24.77050 -24.69953 -24.69952 -9.67299 Alpha occ. eigenvalues -- -7.44075 -7.43630 -7.41883 -1.32962 -1.22404 Alpha occ. eigenvalues -- -1.21297 -0.85716 -0.61762 -0.61175 -0.56351 Alpha occ. eigenvalues -- -0.49828 -0.45007 -0.43702 -0.43695 -0.40648 Alpha occ. eigenvalues -- -0.35814 -0.30137 Alpha virt. eigenvalues -- -0.09083 0.08202 0.27696 0.36008 0.38169 Alpha virt. eigenvalues -- 0.38433 0.60828 0.64836 0.67097 0.81523 Alpha virt. eigenvalues -- 0.94226 1.10718 1.12305 1.14874 1.18197 Alpha virt. eigenvalues -- 1.21654 1.23169 1.27239 1.27721 1.36443 Alpha virt. eigenvalues -- 1.45725 1.54327 1.75390 1.75784 1.78096 Alpha virt. eigenvalues -- 1.81845 1.83316 1.83923 1.87501 1.91840 Alpha virt. eigenvalues -- 1.92663 1.99280 2.02404 2.06119 2.08553 Alpha virt. eigenvalues -- 2.49905 2.55013 2.88276 3.74313 3.89220 Alpha virt. eigenvalues -- 4.45390 4.64414 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.78344 -24.77050 -24.69953 -24.69952 -9.67299 1 1 Cl 1S 0.99601 0.00000 0.00000 0.00000 -0.28479 2 2S 0.01515 0.00001 0.00000 0.00000 1.02282 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00015 0.00000 5 2PZ -0.00009 0.00013 0.00000 0.00000 -0.01378 6 3S -0.02112 -0.00043 -0.00080 0.00000 0.06852 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00047 0.00000 9 3PZ -0.00001 -0.00048 -0.00002 0.00000 -0.00218 10 4S 0.00154 -0.00076 -0.00067 0.00000 -0.00968 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00185 0.00000 13 4PZ 0.00002 0.00050 -0.00001 0.00000 0.00023 14 5XX 0.00762 0.00016 0.00019 0.00000 -0.01594 15 5YY 0.00777 0.00014 0.00134 0.00000 -0.01261 16 5ZZ 0.00766 0.00079 0.00021 0.00000 -0.01393 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 -0.00002 0.00000 20 2 F 1S 0.00001 0.99300 0.00000 0.00000 -0.00007 21 2S 0.00010 0.01965 0.00006 0.00000 0.00001 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00001 0.00000 24 2PZ 0.00002 0.00073 0.00000 0.00000 0.00009 25 3S -0.00009 0.01515 0.00001 0.00000 0.00017 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00002 -0.00025 -0.00003 0.00000 -0.00188 29 4XX 0.00007 -0.00800 0.00004 0.00000 0.00008 30 4YY 0.00008 -0.00799 -0.00010 0.00000 0.00012 31 4ZZ -0.00012 -0.00832 -0.00002 0.00000 -0.00123 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 -0.00011 0.00000 35 3 F 1S 0.00002 -0.00001 0.70216 0.70204 -0.00006 36 2S 0.00014 0.00000 0.01406 0.01332 0.00003 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00003 0.00000 -0.00044 -0.00036 -0.00007 39 2PZ 0.00000 -0.00001 -0.00003 -0.00003 0.00001 40 3S -0.00020 0.00015 0.01032 0.01280 0.00019 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY 0.00003 -0.00001 0.00028 -0.00024 0.00183 43 3PZ -0.00001 0.00010 0.00001 0.00001 -0.00001 44 4XX 0.00011 0.00001 -0.00558 -0.00612 0.00009 45 4YY -0.00012 -0.00003 -0.00593 -0.00620 -0.00126 46 4ZZ 0.00011 -0.00010 -0.00558 -0.00611 0.00011 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 -0.00009 0.00000 0.00000 -0.00006 50 4 F 1S 0.00002 -0.00001 0.70216 -0.70204 -0.00006 51 2S 0.00014 0.00000 0.01406 -0.01332 0.00003 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00003 0.00000 0.00044 -0.00036 0.00007 54 2PZ 0.00000 -0.00001 -0.00003 0.00003 0.00001 55 3S -0.00020 0.00015 0.01032 -0.01280 0.00019 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY -0.00003 0.00001 -0.00028 -0.00024 -0.00183 58 3PZ -0.00001 0.00010 0.00001 -0.00001 -0.00001 59 4XX 0.00011 0.00001 -0.00558 0.00612 0.00009 60 4YY -0.00012 -0.00003 -0.00593 0.00620 -0.00126 61 4ZZ 0.00011 -0.00010 -0.00558 0.00611 0.00011 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00009 0.00000 0.00000 0.00006 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A1)--O (B2)--O Eigenvalues -- -7.44075 -7.43630 -7.41883 -1.32962 -1.22404 1 1 Cl 1S 0.00000 -0.00411 0.00000 0.03871 0.00000 2 2S 0.00000 0.01519 0.00000 -0.17131 0.00000 3 2PX 0.00000 0.00000 0.99171 0.00000 0.00000 4 2PY 0.99026 0.00000 0.00000 0.00000 -0.08937 5 2PZ 0.00000 0.99059 0.00000 0.04909 0.00000 6 3S 0.00000 -0.00012 0.00000 0.33367 0.00000 7 3PX 0.00000 0.00000 0.02629 0.00000 0.00000 8 3PY 0.03230 0.00000 0.00000 0.00000 0.18707 9 3PZ 0.00000 0.03034 0.00000 -0.10429 0.00000 10 4S 0.00000 -0.00255 0.00000 0.03664 0.00000 11 4PX 0.00000 0.00000 -0.00664 0.00000 0.00000 12 4PY -0.00429 0.00000 0.00000 0.00000 -0.01036 13 4PZ 0.00000 -0.00568 0.00000 0.00968 0.00000 14 5XX 0.00000 0.00113 0.00000 -0.03015 0.00000 15 5YY 0.00000 0.00143 0.00000 0.01276 0.00000 16 5ZZ 0.00000 -0.00355 0.00000 0.01624 0.00000 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00102 0.00000 0.00000 19 5YZ -0.00112 0.00000 0.00000 0.00000 -0.00562 20 2 F 1S 0.00000 -0.00011 0.00000 -0.16221 0.00000 21 2S 0.00000 -0.00159 0.00000 0.36247 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY -0.00004 0.00000 0.00000 0.00000 0.01615 24 2PZ 0.00000 -0.00033 0.00000 0.09219 0.00000 25 3S 0.00000 0.00446 0.00000 0.33368 0.00000 26 3PX 0.00000 0.00000 -0.00001 0.00000 0.00000 27 3PY -0.00022 0.00000 0.00000 0.00000 0.01082 28 3PZ 0.00000 0.00497 0.00000 0.05527 0.00000 29 4XX 0.00000 -0.00130 0.00000 0.00366 0.00000 30 4YY 0.00000 -0.00134 0.00000 0.00448 0.00000 31 4ZZ 0.00000 0.00187 0.00000 0.03063 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00070 0.00000 0.00000 34 4YZ -0.00089 0.00000 0.00000 0.00000 0.00176 35 3 F 1S 0.00015 -0.00001 0.00000 -0.07517 -0.15685 36 2S 0.00155 0.00002 0.00000 0.16795 0.34325 37 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 38 2PY -0.00029 -0.00005 0.00000 -0.05071 -0.06660 39 2PZ -0.00001 -0.00006 0.00000 -0.00691 -0.00187 40 3S -0.00478 0.00031 0.00000 0.14674 0.34570 41 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 42 3PY 0.00437 0.00019 0.00000 -0.02746 -0.04492 43 3PZ 0.00005 0.00000 0.00000 -0.00450 -0.00154 44 4XX 0.00130 0.00011 0.00000 0.00279 0.00145 45 4YY -0.00109 -0.00026 0.00000 0.01478 0.02356 46 4ZZ 0.00133 0.00000 0.00000 0.00378 0.00280 47 4XY 0.00000 0.00000 0.00058 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 49 4YZ -0.00011 0.00071 0.00000 0.00097 0.00122 50 4 F 1S -0.00015 -0.00001 0.00000 -0.07517 0.15685 51 2S -0.00155 0.00002 0.00000 0.16795 -0.34325 52 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 2PY -0.00029 0.00005 0.00000 0.05071 -0.06660 54 2PZ 0.00001 -0.00006 0.00000 -0.00691 0.00187 55 3S 0.00478 0.00031 0.00000 0.14674 -0.34570 56 3PX 0.00000 0.00000 0.00012 0.00000 0.00000 57 3PY 0.00437 -0.00019 0.00000 0.02746 -0.04492 58 3PZ -0.00005 0.00000 0.00000 -0.00450 0.00154 59 4XX -0.00130 0.00011 0.00000 0.00279 -0.00145 60 4YY 0.00109 -0.00026 0.00000 0.01478 -0.02356 61 4ZZ -0.00133 0.00000 0.00000 0.00378 -0.00280 62 4XY 0.00000 0.00000 -0.00058 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00002 0.00000 0.00000 64 4YZ -0.00011 -0.00071 0.00000 -0.00097 0.00122 11 12 13 14 15 (A1)--O (A1)--O (B2)--O (A1)--O (B1)--O Eigenvalues -- -1.21297 -0.85716 -0.61762 -0.61175 -0.56351 1 1 Cl 1S -0.01624 0.07087 0.00000 0.01469 0.00000 2 2S 0.07237 -0.31033 0.00000 -0.06823 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19331 4 2PY 0.00000 0.00000 -0.18261 0.00000 0.00000 5 2PZ 0.03934 0.00614 0.00000 -0.18795 0.00000 6 3S -0.14165 0.69906 0.00000 0.14284 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.49566 8 3PY 0.00000 0.00000 0.46360 0.00000 0.00000 9 3PZ -0.08169 -0.02150 0.00000 0.47591 0.00000 10 4S -0.02821 0.18780 0.00000 0.11565 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.18736 12 4PY 0.00000 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0.00000 0.01016 61 4ZZ 0.00239 0.00000 0.00000 0.00000 0.00280 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.47174 57 3PY 0.00000 0.33223 58 3PZ 0.00000 0.00000 0.42874 59 4XX 0.00000 0.00000 0.00000 0.00035 60 4YY 0.00000 0.00000 0.00000 0.00009 0.00473 61 4ZZ 0.00000 0.00000 0.00000 0.00011 0.00009 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00039 62 4XY 0.00000 0.00190 63 4XZ 0.00000 0.00000 0.00003 64 4YZ 0.00000 0.00000 0.00000 0.00200 Gross orbital populations: 1 1 1 Cl 1S 1.99869 2 2S 1.98950 3 2PX 1.99473 4 2PY 1.98631 5 2PZ 1.98744 6 3S 1.58161 7 3PX 1.53629 8 3PY 0.74865 9 3PZ 0.80977 10 4S 0.43064 11 4PX 0.46998 12 4PY 0.01074 13 4PZ 0.16224 14 5XX 0.00057 15 5YY 0.08370 16 5ZZ 0.05010 17 5XY 0.03844 18 5XZ 0.01818 19 5YZ 0.05233 20 2 F 1S 1.99336 21 2S 0.96807 22 2PX 1.22783 23 2PY 1.20975 24 2PZ 0.83767 25 3S 0.96533 26 3PX 0.74987 27 3PY 0.73950 28 3PZ 0.51601 29 4XX 0.00609 30 4YY 0.00732 31 4ZZ 0.04609 32 4XY 0.00023 33 4XZ 0.00605 34 4YZ 0.00501 35 3 F 1S 1.99320 36 2S 0.95142 37 2PX 1.20477 38 2PY 0.95970 39 2PZ 1.14184 40 3S 0.97879 41 3PX 0.76887 42 3PY 0.57596 43 3PZ 0.74927 44 4XX 0.00468 45 4YY 0.03997 46 4ZZ 0.00708 47 4XY 0.00547 48 4XZ 0.00010 49 4YZ 0.00484 50 4 F 1S 1.99320 51 2S 0.95142 52 2PX 1.20477 53 2PY 0.95970 54 2PZ 1.14184 55 3S 0.97879 56 3PX 0.76887 57 3PY 0.57596 58 3PZ 0.74927 59 4XX 0.00468 60 4YY 0.03997 61 4ZZ 0.00708 62 4XY 0.00547 63 4XZ 0.00010 64 4YZ 0.00484 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.931110 0.085629 -0.033417 -0.033417 2 F 0.085629 9.247508 -0.027480 -0.027480 3 F -0.033417 -0.027480 9.443280 0.003577 4 F -0.033417 -0.027480 0.003577 9.443280 Mulliken charges: 1 1 Cl 1.050096 2 F -0.278177 3 F -0.385959 4 F -0.385959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.050096 2 F -0.278177 3 F -0.385959 4 F -0.385959 Electronic spatial extent (au): = 281.5007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.4684 Tot= 0.4684 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.3889 YY= -30.1898 ZZ= -25.1803 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5308 YY= -3.2701 ZZ= 1.7394 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5248 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2287 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3020 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5739 YYYY= -167.5414 ZZZZ= -70.4933 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -29.3958 XXZZ= -15.4485 YYZZ= -38.7866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.069693962414D+02 E-N=-2.220735636062D+03 KE= 7.567877841661D+02 Symmetry A1 KE= 5.487892763221D+02 Symmetry A2 KE= 6.207579870743D+00 Symmetry B1 KE= 5.986591579139D+01 Symmetry B2 KE= 1.419250121819D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.783442 136.909959 2 (A1)--O -24.770502 37.083125 3 (A1)--O -24.699525 37.082175 4 (B2)--O -24.699521 37.077691 5 (A1)--O -9.672993 21.572518 6 (B2)--O -7.440754 20.527180 7 (A1)--O -7.436305 20.541928 8 (B1)--O -7.418825 20.575763 9 (A1)--O -1.329618 3.366004 10 (B2)--O -1.224038 3.679759 11 (A1)--O -1.212974 3.896150 12 (A1)--O -0.857157 4.084378 13 (B2)--O -0.617616 3.220875 14 (A1)--O -0.611754 3.064228 15 (B1)--O -0.563514 2.541730 16 (B2)--O -0.498279 2.987690 17 (B1)--O -0.450074 3.248381 18 (A2)--O -0.437022 3.103790 19 (A1)--O -0.436946 3.177699 20 (B2)--O -0.406481 3.469311 21 (A1)--O -0.358138 3.616476 22 (B1)--O -0.301368 3.567083 23 (A1)--V -0.090830 3.993815 24 (B2)--V 0.082019 4.637556 25 (A1)--V 0.276955 1.952487 26 (A1)--V 0.360078 2.577629 27 (B1)--V 0.381692 2.332437 28 (B2)--V 0.384334 2.201596 29 (B2)--V 0.608284 3.183163 30 (A2)--V 0.648360 2.974788 31 (B1)--V 0.670972 2.875662 32 (A1)--V 0.815234 2.853154 33 (A1)--V 0.942264 3.104326 34 (A1)--V 1.107177 3.988985 35 (B2)--V 1.123047 4.128136 36 (A1)--V 1.148740 4.227278 37 (B2)--V 1.181974 3.896761 38 (B1)--V 1.216543 4.355690 39 (A2)--V 1.231686 4.258800 40 (A1)--V 1.272390 4.316344 41 (B1)--V 1.277212 4.590290 42 (B2)--V 1.364433 4.316423 43 (A1)--V 1.457253 3.028597 44 (A1)--V 1.543270 3.269384 45 (B2)--V 1.753904 2.829932 46 (A2)--V 1.757838 2.778239 47 (A1)--V 1.780963 2.966366 48 (B1)--V 1.818451 2.945543 49 (B1)--V 1.833163 2.882574 50 (A2)--V 1.839225 2.848244 51 (A1)--V 1.875010 2.971651 52 (B2)--V 1.918399 3.456212 53 (B1)--V 1.926628 3.263653 54 (A1)--V 1.992797 3.453976 55 (B2)--V 2.024035 3.471266 56 (A2)--V 2.061194 3.394727 57 (B2)--V 2.085527 3.570987 58 (A1)--V 2.499049 6.163701 59 (B2)--V 2.550134 6.289405 60 (A1)--V 2.882759 5.782854 61 (A1)--V 3.743127 10.980771 62 (A1)--V 3.892199 11.264873 63 (A1)--V 4.453900 13.987257 64 (B2)--V 4.644143 13.124176 Total kinetic energy from orbitals= 7.567877841661D+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: ClF3 T shape optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.90668 2 Cl 1 S Cor( 2S) 1.99996 -11.44983 3 Cl 1 S Val( 3S) 1.85827 -0.90454 4 Cl 1 S Ryd( 4S) 0.03030 0.36874 5 Cl 1 S Ryd( 5S) 0.00001 4.24785 6 Cl 1 px Cor( 2p) 1.99999 -7.41612 7 Cl 1 px Val( 3p) 1.99462 -0.42670 8 Cl 1 px Ryd( 4p) 0.00392 0.38963 9 Cl 1 py Cor( 2p) 1.99997 -7.43446 10 Cl 1 py Val( 3p) 0.73429 -0.27223 11 Cl 1 py Ryd( 4p) 0.01020 0.48435 12 Cl 1 pz Cor( 2p) 1.99997 -7.43219 13 Cl 1 pz Val( 3p) 0.92883 -0.35527 14 Cl 1 pz Ryd( 4p) 0.00927 0.42195 15 Cl 1 dxy Ryd( 3d) 0.01321 0.74969 16 Cl 1 dxz Ryd( 3d) 0.00597 0.73492 17 Cl 1 dyz Ryd( 3d) 0.01931 0.73942 18 Cl 1 dx2y2 Ryd( 3d) 0.03369 0.91803 19 Cl 1 dz2 Ryd( 3d) 0.02088 0.89239 20 F 2 S Cor( 1S) 1.99998 -24.61242 21 F 2 S Val( 2S) 1.93602 -1.31535 22 F 2 S Ryd( 3S) 0.00035 1.80233 23 F 2 S Ryd( 4S) 0.00002 3.42518 24 F 2 px Val( 2p) 1.99239 -0.47081 25 F 2 px Ryd( 3p) 0.00010 1.20551 26 F 2 py Val( 2p) 1.96821 -0.46868 27 F 2 py Ryd( 3p) 0.00050 1.27831 28 F 2 pz Val( 2p) 1.45886 -0.48093 29 F 2 pz Ryd( 3p) 0.00018 1.60958 30 F 2 dxy Ryd( 3d) 0.00005 1.78046 31 F 2 dxz Ryd( 3d) 0.00220 1.85651 32 F 2 dyz Ryd( 3d) 0.00226 1.87666 33 F 2 dx2y2 Ryd( 3d) 0.00005 1.81543 34 F 2 dz2 Ryd( 3d) 0.00282 2.28404 35 F 3 S Cor( 1S) 1.99998 -24.54247 36 F 3 S Val( 2S) 1.93453 -1.25782 37 F 3 S Ryd( 3S) 0.00100 1.75821 38 F 3 S Ryd( 4S) 0.00004 3.85788 39 F 3 px Val( 2p) 1.99161 -0.41936 40 F 3 px Ryd( 3p) 0.00018 1.24500 41 F 3 py Val( 2p) 1.63250 -0.43348 42 F 3 py Ryd( 3p) 0.00025 1.70390 43 F 3 pz Val( 2p) 1.91998 -0.41802 44 F 3 pz Ryd( 3p) 0.00018 1.27724 45 F 3 dxy Ryd( 3d) 0.00196 1.90162 46 F 3 dxz Ryd( 3d) 0.00002 1.81728 47 F 3 dyz Ryd( 3d) 0.00212 1.90726 48 F 3 dx2y2 Ryd( 3d) 0.00172 2.22904 49 F 3 dz2 Ryd( 3d) 0.00060 1.96069 50 F 4 S Cor( 1S) 1.99998 -24.54247 51 F 4 S Val( 2S) 1.93453 -1.25782 52 F 4 S Ryd( 3S) 0.00100 1.75821 53 F 4 S Ryd( 4S) 0.00004 3.85788 54 F 4 px Val( 2p) 1.99161 -0.41936 55 F 4 px Ryd( 3p) 0.00018 1.24500 56 F 4 py Val( 2p) 1.63250 -0.43348 57 F 4 py Ryd( 3p) 0.00025 1.70390 58 F 4 pz Val( 2p) 1.91998 -0.41802 59 F 4 pz Ryd( 3p) 0.00018 1.27724 60 F 4 dxy Ryd( 3d) 0.00196 1.90162 61 F 4 dxz Ryd( 3d) 0.00002 1.81728 62 F 4 dyz Ryd( 3d) 0.00212 1.90726 63 F 4 dx2y2 Ryd( 3d) 0.00172 2.22904 64 F 4 dz2 Ryd( 3d) 0.00060 1.96069 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.33732 9.99989 5.51601 0.14678 15.66268 F 2 -0.36399 1.99998 7.35548 0.00853 9.36399 F 3 -0.48667 1.99998 7.47863 0.00806 9.48667 F 4 -0.48667 1.99998 7.47863 0.00806 9.48667 ======================================================================= * Total * 0.00000 15.99983 27.82874 0.17143 44.00000 Natural Population -------------------------------------------------------- Core 15.99983 ( 99.9989% of 16) Valence 27.82874 ( 99.3884% of 28) Natural Minimal Basis 43.82857 ( 99.6104% of 44) Natural Rydberg Basis 0.17143 ( 0.3896% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.86)3p( 3.66)4S( 0.03)3d( 0.09)4p( 0.02) F 2 [core]2S( 1.94)2p( 5.42)3d( 0.01) F 3 [core]2S( 1.93)2p( 5.54)3d( 0.01) F 4 [core]2S( 1.93)2p( 5.54)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 43.51763 0.48237 8 3 0 11 0 3 0.10 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 15.99983 ( 99.999% of 16) Valence Lewis 27.51780 ( 98.278% of 28) ================== ============================ Total Lewis 43.51763 ( 98.904% of 44) ----------------------------------------------------- Valence non-Lewis 0.42180 ( 0.959% of 44) Rydberg non-Lewis 0.06057 ( 0.138% of 44) ================== ============================ Total non-Lewis 0.48237 ( 1.096% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.92187) BD ( 1)Cl 1 - F 2 ( 29.50%) 0.5431*Cl 1 s( 8.90%)p 8.73( 77.67%)d 1.51( 13.43%) 0.0000 0.0000 0.2887 0.0751 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8650 0.1687 0.0000 0.0000 0.0000 0.2182 0.2944 ( 70.50%) 0.8397* F 2 s( 10.46%)p 8.54( 89.34%)d 0.02( 0.20%) 0.0000 0.3234 0.0017 0.0030 0.0000 0.0000 0.0000 0.0000 0.9452 -0.0036 0.0000 0.0000 0.0000 0.0001 0.0446 2. (1.90038) BD ( 1)Cl 1 - F 3 ( 18.88%) 0.4345*Cl 1 s( 12.51%)p 4.65( 58.14%)d 2.35( 29.35%) 0.0000 0.0000 -0.1212 0.3322 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7027 0.0749 0.0000 0.2397 0.1566 0.0000 0.0000 0.0239 0.4279 0.3314 ( 81.12%) 0.9007* F 3 s( 14.15%)p 6.06( 85.70%)d 0.01( 0.14%) 0.0000 -0.3760 -0.0120 0.0026 0.0000 0.0000 0.9175 -0.0033 0.1233 -0.0006 0.0000 0.0000 -0.0080 0.0324 0.0181 3. (1.90038) BD ( 1)Cl 1 - F 4 ( 18.88%) 0.4345*Cl 1 s( 12.51%)p 4.65( 58.14%)d 2.35( 29.35%) 0.0000 0.0000 0.1212 -0.3322 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7027 0.0749 0.0000 -0.2397 -0.1566 0.0000 0.0000 0.0239 -0.4279 -0.3314 ( 81.12%) 0.9007* F 4 s( 14.15%)p 6.06( 85.70%)d 0.01( 0.14%) 0.0000 0.3760 0.0120 -0.0026 0.0000 0.0000 0.9175 -0.0033 -0.1233 0.0006 0.0000 0.0000 -0.0080 -0.0324 -0.0181 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99996) 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 6. (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 7. (1.99997) 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 8. (1.99997) 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 9. (1.99998) 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 10. (1.99998) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99998) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99876) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0428 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0154 0.0000 0.0000 0.0000 13. (1.99820) LP ( 2)Cl 1 s( 88.44%)p 0.13( 11.33%)d 0.00( 0.24%) 0.0000 0.0000 0.9403 0.0172 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.3359 0.0210 0.0000 0.0000 0.0000 0.0465 0.0138 14. (1.99917) LP ( 1) F 2 s( 89.53%)p 0.12( 10.47%)d 0.00( 0.00%) 0.0000 0.9462 -0.0010 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.3236 0.0030 0.0000 0.0000 0.0000 -0.0004 -0.0013 15. (1.99423) LP ( 2) F 2 s( 0.00%)p 1.00( 99.91%)d 0.00( 0.09%) 0.0000 0.0000 0.0000 0.0000 0.9995 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0302 0.0000 0.0000 0.0000 16. (1.97029) LP ( 3) F 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0005 0.0000 0.0000 0.0000 0.0000 0.0325 0.0000 0.0000 17. (1.99810) LP ( 1) F 3 s( 82.46%)p 0.21( 17.53%)d 0.00( 0.00%) 0.0000 0.9081 -0.0041 0.0007 0.0000 0.0000 0.3918 -0.0042 -0.1476 -0.0001 0.0000 0.0000 0.0050 0.0030 0.0028 18. (1.99327) LP ( 2) F 3 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0022 0.0000 0.0000 0.0000 0.0000 -0.0287 -0.0009 0.0000 0.0000 0.0000 19. (1.92589) LP ( 3) F 3 s( 3.39%)p28.50( 96.52%)d 0.03( 0.10%) 0.0000 0.1840 0.0006 -0.0005 0.0000 0.0000 -0.0565 0.0002 0.9808 0.0012 0.0000 0.0000 -0.0313 -0.0027 -0.0010 20. (1.99810) LP ( 1) F 4 s( 82.46%)p 0.21( 17.53%)d 0.00( 0.00%) 0.0000 0.9081 -0.0041 0.0007 0.0000 0.0000 -0.3918 0.0042 -0.1476 -0.0001 0.0000 0.0000 -0.0050 0.0030 0.0028 21. (1.99327) LP ( 2) F 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.9996 0.0022 0.0000 0.0000 0.0000 0.0000 0.0287 -0.0009 0.0000 0.0000 0.0000 22. (1.92589) LP ( 3) F 4 s( 3.39%)p28.50( 96.52%)d 0.03( 0.10%) 0.0000 0.1840 0.0006 -0.0005 0.0000 0.0000 0.0565 -0.0002 0.9808 0.0012 0.0000 0.0000 0.0313 -0.0027 -0.0010 23. (0.01874) RY*( 1)Cl 1 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0389 0.0468 0.0000 0.0000 0.0000 0.0000 0.0000 0.9981 0.0000 0.0000 24. (0.01321) RY*( 2)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 25. (0.01295) RY*( 3)Cl 1 s( 28.76%)p 1.25( 35.82%)d 1.23( 35.42%) 0.0000 0.0000 0.0500 0.5339 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1510 -0.5792 0.0000 0.0000 0.0000 0.2960 -0.5163 26. (0.00572) RY*( 4)Cl 1 s( 0.00%)p 1.00( 3.98%)d24.16( 96.02%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0066 0.1993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9799 0.0000 0.0000 0.0000 27. (0.00323) RY*( 5)Cl 1 s( 0.00%)p 1.00( 99.74%)d 0.00( 0.26%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1041 0.9933 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0507 0.0000 0.0000 28. (0.00058) RY*( 6)Cl 1 s( 29.44%)p 0.22( 6.41%)d 2.18( 64.14%) 0.0000 0.0000 0.0242 0.5271 0.1267 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0065 -0.2532 0.0000 0.0000 0.0000 -0.6588 0.4554 29. (0.00034) RY*( 7)Cl 1 s( 20.49%)p 2.56( 52.37%)d 1.32( 27.14%) 0.0000 0.0000 0.0064 0.4499 0.0498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0349 0.7229 0.0000 0.0000 0.0000 -0.2306 -0.4671 30. (0.00003) RY*( 8)Cl 1 s( 0.00%)p 1.00( 96.05%)d 0.04( 3.95%) 31. (0.00000) RY*( 9)Cl 1 s( 98.95%)p 0.00( 0.00%)d 0.01( 1.04%) 32. (0.00063) RY*( 1) F 2 s( 0.00%)p 1.00( 76.88%)d 0.30( 23.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0152 0.8767 0.0000 0.0000 0.0000 0.0000 0.4808 0.0000 0.0000 33. (0.00049) RY*( 2) F 2 s( 66.74%)p 0.48( 31.97%)d 0.02( 1.28%) 0.0000 -0.0011 0.8155 -0.0494 0.0000 0.0000 0.0000 0.0000 -0.0007 0.5654 0.0000 0.0000 0.0000 0.1056 0.0410 34. (0.00047) RY*( 3) F 2 s( 0.00%)p 1.00( 18.33%)d 4.46( 81.67%) 0.0000 0.0000 0.0000 0.0000 -0.0261 -0.4273 0.0000 0.0000 0.0000 0.0000 0.0000 0.9037 0.0000 0.0000 0.0000 35. (0.00005) RY*( 4) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 36. (0.00004) RY*( 5) F 2 s( 0.00%)p 1.00( 23.23%)d 3.31( 76.77%) 37. (0.00005) RY*( 6) F 2 s( 0.37%)p 4.24( 1.59%)d99.99( 98.04%) 38. (0.00003) RY*( 7) F 2 s( 7.09%)p 0.25( 1.75%)d12.85( 91.16%) 39. (0.00000) RY*( 8) F 2 s( 32.67%)p 1.98( 64.77%)d 0.08( 2.56%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 81.76%)d 0.22( 18.24%) 41. (0.00000) RY*(10) F 2 s( 93.14%)p 0.00( 0.10%)d 0.07( 6.76%) 42. (0.00109) RY*( 1) F 3 s( 64.97%)p 0.26( 16.84%)d 0.28( 18.19%) 0.0000 0.0019 0.8036 0.0626 0.0000 0.0000 -0.0045 -0.4071 0.0065 0.0512 0.0000 0.0000 0.2038 0.3058 0.2164 43. (0.00041) RY*( 2) F 3 s( 0.00%)p 1.00( 28.04%)d 2.57( 71.96%) 0.0000 0.0000 0.0000 0.0000 0.0231 0.5290 0.0000 0.0000 0.0000 0.0000 0.8470 -0.0474 0.0000 0.0000 0.0000 44. (0.00023) RY*( 3) F 3 s( 3.96%)p17.40( 68.94%)d 6.84( 27.10%) 0.0000 -0.0041 0.0985 0.1729 0.0000 0.0000 0.0132 -0.1704 -0.0081 0.8125 0.0000 0.0000 -0.2449 -0.2012 -0.4131 45. (0.00009) RY*( 4) F 3 s( 27.66%)p 0.49( 13.43%)d 2.13( 58.92%) 46. (0.00007) RY*( 5) F 3 s( 0.00%)p 1.00( 70.12%)d 0.43( 29.88%) 47. (0.00006) RY*( 6) F 3 s( 24.16%)p 1.97( 47.50%)d 1.17( 28.34%) 48. (0.00003) RY*( 7) F 3 s( 25.93%)p 0.10( 2.51%)d 2.76( 71.56%) 49. (0.00002) RY*( 8) F 3 s( 0.00%)p 1.00( 1.92%)d51.03( 98.08%) 50. (0.00000) RY*( 9) F 3 s( 50.13%)p 0.89( 44.82%)d 0.10( 5.06%) 51. (0.00000) RY*(10) F 3 s( 3.19%)p 1.95( 6.22%)d28.41( 90.59%) 52. (0.00109) RY*( 1) F 4 s( 64.97%)p 0.26( 16.84%)d 0.28( 18.19%) 0.0000 0.0019 0.8036 0.0626 0.0000 0.0000 0.0045 0.4071 0.0065 0.0512 0.0000 0.0000 -0.2038 0.3058 0.2164 53. (0.00041) RY*( 2) F 4 s( 0.00%)p 1.00( 28.04%)d 2.57( 71.96%) 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.5290 0.0000 0.0000 0.0000 0.0000 0.8470 0.0474 0.0000 0.0000 0.0000 54. (0.00023) RY*( 3) F 4 s( 3.96%)p17.40( 68.94%)d 6.84( 27.10%) 0.0000 -0.0041 0.0985 0.1729 0.0000 0.0000 -0.0132 0.1704 -0.0081 0.8125 0.0000 0.0000 0.2449 -0.2012 -0.4131 55. (0.00009) RY*( 4) F 4 s( 27.66%)p 0.49( 13.43%)d 2.13( 58.92%) 56. (0.00007) RY*( 5) F 4 s( 0.00%)p 1.00( 70.12%)d 0.43( 29.88%) 57. (0.00006) RY*( 6) F 4 s( 24.16%)p 1.97( 47.50%)d 1.17( 28.34%) 58. (0.00003) RY*( 7) F 4 s( 25.93%)p 0.10( 2.51%)d 2.76( 71.56%) 59. (0.00002) RY*( 8) F 4 s( 0.00%)p 1.00( 1.92%)d51.03( 98.08%) 60. (0.00000) RY*( 9) F 4 s( 50.13%)p 0.89( 44.82%)d 0.10( 5.06%) 61. (0.00000) RY*(10) F 4 s( 3.19%)p 1.95( 6.22%)d28.41( 90.59%) 62. (0.14766) BD*( 1)Cl 1 - F 2 ( 70.50%) 0.8397*Cl 1 s( 8.90%)p 8.73( 77.67%)d 1.51( 13.43%) 0.0000 0.0000 0.2887 0.0751 0.0014 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8650 0.1687 0.0000 0.0000 0.0000 0.2182 0.2944 ( 29.50%) -0.5431* F 2 s( 10.46%)p 8.54( 89.34%)d 0.02( 0.20%) 0.0000 0.3234 0.0017 0.0030 0.0000 0.0000 0.0000 0.0000 0.9452 -0.0036 0.0000 0.0000 0.0000 0.0001 0.0446 63. (0.13707) BD*( 1)Cl 1 - F 3 ( 81.12%) 0.9007*Cl 1 s( 12.51%)p 4.65( 58.14%)d 2.35( 29.35%) 0.0000 0.0000 -0.1212 0.3322 0.0001 0.0000 0.0000 0.0000 0.0000 -0.7027 0.0749 0.0000 0.2397 0.1566 0.0000 0.0000 0.0239 0.4279 0.3314 ( 18.88%) -0.4345* F 3 s( 14.15%)p 6.06( 85.70%)d 0.01( 0.14%) 0.0000 -0.3760 -0.0120 0.0026 0.0000 0.0000 0.9175 -0.0033 0.1233 -0.0006 0.0000 0.0000 -0.0080 0.0324 0.0181 64. (0.13707) BD*( 1)Cl 1 - F 4 ( 81.12%) 0.9007*Cl 1 s( 12.51%)p 4.65( 58.14%)d 2.35( 29.35%) 0.0000 0.0000 0.1212 -0.3322 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.7027 0.0749 0.0000 -0.2397 -0.1566 0.0000 0.0000 0.0239 -0.4279 -0.3314 ( 18.88%) -0.4345* F 4 s( 14.15%)p 6.06( 85.70%)d 0.01( 0.14%) 0.0000 0.3760 0.0120 -0.0026 0.0000 0.0000 0.9175 -0.0033 -0.1233 0.0006 0.0000 0.0000 -0.0080 -0.0324 -0.0181 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 90.0 90.0 57.7 270.0 147.7 97.6 270.0 7.6 3. BD ( 1)Cl 1 - F 4 90.0 270.0 57.7 90.0 147.7 97.6 90.0 7.6 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 3.3 270.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 3.3 90.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 90.0 90.0 57.7 270.0 147.7 97.6 270.0 7.6 64. BD*( 1)Cl 1 - F 4 90.0 270.0 57.7 90.0 147.7 97.6 90.0 7.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 28. RY*( 6)Cl 1 0.67 1.72 0.031 1. BD ( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 2.24 1.44 0.052 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 1.14 0.88 0.029 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 38.40 1.09 0.185 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 38.40 1.09 0.185 2. BD ( 1)Cl 1 - F 3 / 25. RY*( 3)Cl 1 0.54 1.15 0.023 2. BD ( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 2.31 1.35 0.051 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 22.41 0.79 0.120 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 1.92 0.99 0.039 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 70.05 0.99 0.237 3. BD ( 1)Cl 1 - F 4 / 25. RY*( 3)Cl 1 0.54 1.15 0.023 3. BD ( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 2.31 1.35 0.051 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 22.41 0.79 0.120 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 70.05 0.99 0.237 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 1.92 0.99 0.039 9. CR ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 0.56 24.88 0.109 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 0.56 24.88 0.109 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.70 24.81 0.239 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 2.70 24.81 0.239 12. LP ( 1)Cl 1 / 34. RY*( 3) F 2 0.59 2.11 0.031 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 0.99 2.67 0.046 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 0.99 2.67 0.046 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.14 0.93 0.030 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.39 1.48 0.042 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.39 1.48 0.042 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 4.23 1.18 0.063 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 3.50 1.21 0.058 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 3.82 0.74 0.049 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 3.82 0.74 0.049 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 1.16 1.58 0.038 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 8.29 1.36 0.098 18. LP ( 2) F 3 / 24. RY*( 2)Cl 1 4.78 1.17 0.067 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 4.94 1.18 0.069 19. LP ( 3) F 3 / 25. RY*( 3)Cl 1 0.50 0.87 0.019 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 6.99 0.51 0.054 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 3.81 0.71 0.047 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 1.16 1.58 0.038 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 8.29 1.36 0.098 21. LP ( 2) F 4 / 24. RY*( 2)Cl 1 4.78 1.17 0.067 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 4.94 1.18 0.069 22. LP ( 3) F 4 / 25. RY*( 3)Cl 1 0.50 0.87 0.019 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 6.99 0.51 0.054 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 3.81 0.71 0.047 62. BD*( 1)Cl 1 - F 2 / 25. RY*( 3)Cl 1 7.84 0.36 0.168 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 2.57 0.56 0.124 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 31.84 0.20 0.190 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 31.84 0.20 0.190 63. BD*( 1)Cl 1 - F 3 / 27. RY*( 5)Cl 1 0.91 0.22 0.047 63. BD*( 1)Cl 1 - F 3 / 28. RY*( 6)Cl 1 1.18 0.63 0.093 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 8.59 0.36 0.188 63. BD*( 1)Cl 1 - F 3 / 45. RY*( 4) F 3 0.72 1.85 0.124 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.57 1.54 0.101 64. BD*( 1)Cl 1 - F 4 / 27. RY*( 5)Cl 1 0.91 0.22 0.047 64. BD*( 1)Cl 1 - F 4 / 28. RY*( 6)Cl 1 1.18 0.63 0.093 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 8.59 0.36 0.188 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.57 1.54 0.101 64. BD*( 1)Cl 1 - F 4 / 55. RY*( 4) F 4 0.72 1.85 0.124 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.92187 -0.82116 63(g),64(g),29(g),62(g) 28(g) 2. BD ( 1)Cl 1 - F 3 1.90038 -0.72299 64(g),62(g),29(g),63(g) 25(g) 3. BD ( 1)Cl 1 - F 4 1.90038 -0.72299 63(g),62(g),29(g),64(g) 25(g) 4. CR ( 1)Cl 1 2.00000 -99.90669 5. CR ( 2)Cl 1 1.99996 -11.44977 6. CR ( 3)Cl 1 1.99999 -7.41611 7. CR ( 4)Cl 1 1.99997 -7.43446 8. CR ( 5)Cl 1 1.99997 -7.43219 9. CR ( 1) F 2 1.99998 -24.61246 63(v),64(v) 10. CR ( 1) F 3 1.99998 -24.54260 64(v) 11. CR ( 1) F 4 1.99998 -24.54260 63(v) 12. LP ( 1)Cl 1 1.99876 -0.42856 34(v) 13. LP ( 2)Cl 1 1.99820 -0.86326 62(g),42(v),52(v) 14. LP ( 1) F 2 1.99917 -1.21064 63(v),64(v) 15. LP ( 2) F 2 1.99423 -0.47230 26(v) 16. LP ( 3) F 2 1.97029 -0.47020 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99810 -1.09706 64(v),27(v) 18. LP ( 2) F 3 1.99327 -0.42067 24(v) 19. LP ( 3) F 3 1.92589 -0.44760 62(v),23(v),64(v),25(v) 20. LP ( 1) F 4 1.99810 -1.09706 63(v),27(v) 21. LP ( 2) F 4 1.99327 -0.42067 24(v) 22. LP ( 3) F 4 1.92589 -0.44760 62(v),23(v),63(v),25(v) 23. RY*( 1)Cl 1 0.01874 0.73580 24. RY*( 2)Cl 1 0.01321 0.74969 25. RY*( 3)Cl 1 0.01295 0.42586 26. RY*( 4)Cl 1 0.00572 0.70807 27. RY*( 5)Cl 1 0.00323 0.48381 28. RY*( 6)Cl 1 0.00058 0.89385 29. RY*( 7)Cl 1 0.00034 0.62234 30. RY*( 8)Cl 1 0.00003 0.41834 31. RY*( 9)Cl 1 0.00000 4.19246 32. RY*( 1) F 2 0.00063 1.51152 33. RY*( 2) F 2 0.00049 1.99914 34. RY*( 3) F 2 0.00047 1.67793 35. RY*( 4) F 2 0.00005 1.78046 36. RY*( 5) F 2 0.00004 1.64498 37. RY*( 6) F 2 0.00005 1.88020 38. RY*( 7) F 2 0.00003 2.11081 39. RY*( 8) F 2 0.00000 1.51463 40. RY*( 9) F 2 0.00000 1.38558 41. RY*( 10) F 2 0.00000 3.43275 42. RY*( 1) F 3 0.00109 1.80277 43. RY*( 2) F 3 0.00041 1.65130 44. RY*( 3) F 3 0.00023 1.68745 45. RY*( 4) F 3 0.00009 2.11470 46. RY*( 5) F 3 0.00007 1.50619 47. RY*( 6) F 3 0.00006 1.83455 48. RY*( 7) F 3 0.00003 2.19448 49. RY*( 8) F 3 0.00002 1.80772 50. RY*( 9) F 3 0.00000 3.23255 51. RY*( 10) F 3 0.00000 1.83008 52. RY*( 1) F 4 0.00109 1.80277 53. RY*( 2) F 4 0.00041 1.65130 54. RY*( 3) F 4 0.00023 1.68745 55. RY*( 4) F 4 0.00009 2.11470 56. RY*( 5) F 4 0.00007 1.50619 57. RY*( 6) F 4 0.00006 1.83455 58. RY*( 7) F 4 0.00003 2.19448 59. RY*( 8) F 4 0.00002 1.80772 60. RY*( 9) F 4 0.00000 3.23255 61. RY*( 10) F 4 0.00000 1.83008 62. BD*( 1)Cl 1 - F 2 0.14766 0.06340 63(g),64(g),25(g),29(g) 63. BD*( 1)Cl 1 - F 3 0.13707 0.26659 64(g),62(g),29(g),28(g) 27(g),45(g),52(v) 64. BD*( 1)Cl 1 - F 4 0.13707 0.26659 63(g),62(g),29(g),28(g) 27(g),55(g),42(v) ------------------------------- Total Lewis 43.51763 ( 98.9037%) Valence non-Lewis 0.42180 ( 0.9586%) Rydberg non-Lewis 0.06057 ( 0.1377%) ------------------------------- Total unit 1 44.00000 (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 -0.077133554 0.000000000 0.000000000 2 9 0.058210791 0.000000000 0.000000000 3 9 0.009461381 0.000000000 -0.107579938 4 9 0.009461381 0.000000000 0.107579938 ------------------------------------------------------------------- Cartesian Forces: Max 0.107579938 RMS 0.052172792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107579938 RMS 0.058160007 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 R2 R3 A1 A2 R1 0.57486 R2 0.00000 0.57486 R3 0.00000 0.00000 0.57486 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.02090 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.01470 0.09726 0.25000 0.57486 0.57486 Eigenvalues --- 0.57486 RFO step: Lambda=-4.63713696D-02 EMin= 1.46967270D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.977 Iteration 1 RMS(Cart)= 0.10041953 RMS(Int)= 0.00404319 Iteration 2 RMS(Cart)= 0.00486230 RMS(Int)= 0.00001316 Iteration 3 RMS(Cart)= 0.00001342 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.16D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.05821 0.00000 0.09158 0.09158 3.05845 R2 2.96687 0.10758 0.00000 0.16925 0.16925 3.13612 R3 2.96687 0.10758 0.00000 0.16925 0.16925 3.13612 A1 1.57080 -0.00936 0.00000 -0.06367 -0.06367 1.50713 A2 1.57080 -0.00936 0.00000 -0.06367 -0.06367 1.50713 A3 3.14159 -0.01871 0.00000 -0.12734 -0.12734 3.01426 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.107580 0.000450 NO RMS Force 0.058160 0.000300 NO Maximum Displacement 0.162896 0.001800 NO RMS Displacement 0.100562 0.001200 NO Predicted change in Energy=-2.526050D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.168470 0.339806 0.000000 2 9 0 -0.550008 0.339806 0.000000 3 9 0 -2.062880 0.339806 -1.656201 4 9 0 -2.062880 0.339806 1.656201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.618462 0.000000 3 F 1.659563 2.243163 0.000000 4 F 1.659563 2.243163 3.312401 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.374245 2 9 0 0.000000 0.000000 -1.244217 3 9 0 0.000000 1.656201 0.268655 4 9 0 0.000000 -1.656201 0.268655 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6405177 4.8489103 3.5772684 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 198.7552803558 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 6.36D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.460184415 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0041 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 -0.023048730 0.000000000 0.000000000 2 9 0.023367839 0.000000000 0.000000000 3 9 -0.000159555 0.000000000 -0.035534699 4 9 -0.000159555 0.000000000 0.035534699 ------------------------------------------------------------------- Cartesian Forces: Max 0.035534699 RMS 0.017327195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035452548 RMS 0.019679387 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= -2.81D-02 DEPred=-2.53D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.11D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54355 R2 -0.04949 0.50075 R3 -0.04949 -0.07411 0.50075 A1 0.00800 0.01193 0.01193 0.24808 A2 0.00800 0.01193 0.01193 -0.00192 0.24808 A3 -0.02228 -0.04689 -0.04689 0.00774 0.00774 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.03830 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01430 0.11170 0.25000 0.40000 0.57486 Eigenvalues --- 0.57638 RFO step: Lambda=-1.95219638D-03 EMin= 1.42998230D-02 Quartic linear search produced a step of 0.59352. Iteration 1 RMS(Cart)= 0.06826943 RMS(Int)= 0.00039515 Iteration 2 RMS(Cart)= 0.00052738 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05845 0.02337 0.05435 0.02207 0.07643 3.13488 R2 3.13612 0.03545 0.10045 0.01942 0.11987 3.25599 R3 3.13612 0.03545 0.10045 0.01942 0.11987 3.25599 A1 1.50713 0.00253 -0.03779 0.04977 0.01198 1.51911 A2 1.50713 0.00253 -0.03779 0.04977 0.01198 1.51911 A3 3.01426 0.00506 -0.07558 0.09954 0.02396 3.03821 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.035453 0.000450 NO RMS Force 0.019679 0.000300 NO Maximum Displacement 0.121874 0.001800 NO RMS Displacement 0.068430 0.001200 NO Predicted change in Energy=-3.832484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.170296 0.339806 0.000000 2 9 0 -0.511391 0.339806 0.000000 3 9 0 -2.081276 0.339806 -1.720694 4 9 0 -2.081276 0.339806 1.720694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.658905 0.000000 3 F 1.722995 2.329232 0.000000 4 F 1.722995 2.329232 3.441388 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.375739 2 9 0 0.000000 0.000000 -1.283166 3 9 0 0.000000 1.720694 0.286718 4 9 0 0.000000 -1.720694 0.286718 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8463205 4.4922397 3.3283474 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.0463929458 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.07D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=3089830. 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) = -759.465273393 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0044 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 0.002884897 0.000000000 0.000000000 2 9 -0.003045043 0.000000000 0.000000000 3 9 0.000080073 0.000000000 -0.002056969 4 9 0.000080073 0.000000000 0.002056969 ------------------------------------------------------------------- Cartesian Forces: Max 0.003045043 RMS 0.001473940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003045043 RMS 0.001489583 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 1 2 3 DE= -5.09D-03 DEPred=-3.83D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6476D-01 Trust test= 1.33D+00 RLast= 1.88D-01 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.54641 R2 -0.06546 0.44666 R3 -0.06546 -0.12820 0.44666 A1 -0.00073 -0.00271 -0.00271 0.24756 A2 -0.00073 -0.00271 -0.00271 -0.00244 0.24756 A3 0.01525 0.01209 0.01209 0.01128 0.01128 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.02790 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01429 0.11406 0.25000 0.28676 0.57486 Eigenvalues --- 0.57939 RFO step: Lambda=-2.94783904D-05 EMin= 1.42942085D-02 Quartic linear search produced a step of 0.03075. Iteration 1 RMS(Cart)= 0.00330399 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.13D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13488 -0.00305 0.00235 -0.00625 -0.00390 3.13098 R2 3.25599 0.00206 0.00369 0.00250 0.00619 3.26218 R3 3.25599 0.00206 0.00369 0.00250 0.00619 3.26218 A1 1.51911 0.00003 0.00037 -0.00014 0.00022 1.51933 A2 1.51911 0.00003 0.00037 -0.00014 0.00022 1.51933 A3 3.03821 0.00006 0.00074 -0.00029 0.00045 3.03866 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003045 0.000450 NO RMS Force 0.001490 0.000300 NO Maximum Displacement 0.006219 0.001800 NO RMS Displacement 0.003304 0.001200 NO Predicted change in Energy=-1.783448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.169671 0.339806 0.000000 2 9 0 -0.512830 0.339806 0.000000 3 9 0 -2.080869 0.339806 -1.723985 4 9 0 -2.080869 0.339806 1.723985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.656841 0.000000 3 F 1.726270 2.330423 0.000000 4 F 1.726270 2.330423 3.447970 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.375227 2 9 0 0.000000 0.000000 -1.281613 3 9 0 0.000000 1.723985 0.286425 4 9 0 0.000000 -1.723985 0.286425 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8775665 4.4751048 3.3210137 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8862961732 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.11D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465301268 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0044 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 0.002373455 0.000000000 0.000000000 2 9 -0.002319454 0.000000000 0.000000000 3 9 -0.000027000 0.000000000 -0.000750022 4 9 -0.000027000 0.000000000 0.000750022 ------------------------------------------------------------------- Cartesian Forces: Max 0.002373455 RMS 0.001005803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319454 RMS 0.000903347 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 1 2 3 4 DE= -2.79D-05 DEPred=-1.78D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 9.60D-03 DXNew= 9.4980D-01 2.8797D-02 Trust test= 1.56D+00 RLast= 9.60D-03 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.36203 R2 0.05438 0.41073 R3 0.05438 -0.16413 0.41073 A1 0.00312 -0.00742 -0.00742 0.24317 A2 0.00312 -0.00742 -0.00742 -0.00683 0.24317 A3 0.02619 -0.00051 -0.00051 0.01831 0.01831 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.03274 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01428 0.11991 0.21218 0.25000 0.40156 Eigenvalues --- 0.57486 RFO step: Lambda=-8.97165424D-06 EMin= 1.42798351D-02 Quartic linear search produced a step of 0.98163. Iteration 1 RMS(Cart)= 0.00331707 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000285 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.38D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.13098 -0.00232 -0.00383 -0.00434 -0.00817 3.12281 R2 3.26218 0.00075 0.00608 -0.00108 0.00499 3.26717 R3 3.26218 0.00075 0.00608 -0.00108 0.00499 3.26717 A1 1.51933 0.00007 0.00022 0.00120 0.00142 1.52076 A2 1.51933 0.00007 0.00022 0.00120 0.00142 1.52076 A3 3.03866 0.00014 0.00044 0.00241 0.00285 3.04151 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000903 0.000300 NO Maximum Displacement 0.005222 0.001800 NO RMS Displacement 0.003316 0.001200 NO Predicted change in Energy=-1.337826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.167429 0.339806 0.000000 2 9 0 -0.514910 0.339806 0.000000 3 9 0 -2.080950 0.339806 -1.726748 4 9 0 -2.080950 0.339806 1.726748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.652519 0.000000 3 F 1.728913 2.331125 0.000000 4 F 1.728913 2.331125 3.453497 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373393 2 9 0 0.000000 0.000000 -1.279126 3 9 0 0.000000 1.726748 0.286914 4 9 0 0.000000 -1.726748 0.286914 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9297410 4.4607921 3.3165681 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8397664136 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465316122 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0044 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 0.000571499 0.000000000 0.000000000 2 9 -0.000573459 0.000000000 0.000000000 3 9 0.000000980 0.000000000 0.000193704 4 9 0.000000980 0.000000000 -0.000193704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000573459 RMS 0.000246730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000573459 RMS 0.000224856 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 1 2 3 4 5 DE= -1.49D-05 DEPred=-1.34D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 9.4980D-01 3.4037D-02 Trust test= 1.11D+00 RLast= 1.13D-02 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26647 R2 0.03140 0.40684 R3 0.03140 -0.16802 0.40684 A1 0.02186 -0.01249 -0.01249 0.23713 A2 0.02186 -0.01249 -0.01249 -0.01287 0.23713 A3 0.01908 0.01428 0.01428 0.02344 0.02344 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.03941 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.01427 0.12376 0.20994 0.25000 0.30386 Eigenvalues --- 0.57486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.45478651D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10887 -0.10887 Iteration 1 RMS(Cart)= 0.00061304 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12281 -0.00057 -0.00089 -0.00118 -0.00206 3.12074 R2 3.26717 -0.00019 0.00054 -0.00108 -0.00054 3.26663 R3 3.26717 -0.00019 0.00054 -0.00108 -0.00054 3.26663 A1 1.52076 -0.00001 0.00016 -0.00002 0.00013 1.52089 A2 1.52076 -0.00001 0.00016 -0.00002 0.00013 1.52089 A3 3.04151 -0.00002 0.00031 -0.00005 0.00026 3.04177 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000573 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000613 0.001200 YES Predicted change in Energy=-6.919992D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.167036 0.339806 0.000000 2 9 0 -0.515610 0.339806 0.000000 3 9 0 -2.080796 0.339806 -1.726474 4 9 0 -2.080796 0.339806 1.726474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651427 0.000000 3 F 1.728627 2.330348 0.000000 4 F 1.728627 2.330348 3.452948 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373072 2 9 0 0.000000 0.000000 -1.278355 3 9 0 0.000000 1.726474 0.286832 4 9 0 0.000000 -1.726474 0.286832 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9455253 4.4622100 3.3183899 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9019049530 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465316885 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0044 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 0.000037998 0.000000000 0.000000000 2 9 -0.000049795 0.000000000 0.000000000 3 9 0.000005899 0.000000000 0.000040624 4 9 0.000005899 0.000000000 -0.000040624 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049795 RMS 0.000024654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049795 RMS 0.000027772 Search for a local minimum. Step number 6 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 1 2 3 4 5 6 DE= -7.62D-07 DEPred=-6.92D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.22D-03 DXMaxT set to 5.65D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25009 R2 0.01466 0.40021 R3 0.01466 -0.17465 0.40021 A1 0.02330 -0.00911 -0.00911 0.23040 A2 0.02330 -0.00911 -0.00911 -0.01960 0.23040 A3 0.00958 0.00542 0.00542 0.03013 0.03013 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.04534 A4 0.00000 0.02090 D1 0.00000 0.00000 0.00230 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01426 0.13357 0.21708 0.25000 0.26569 Eigenvalues --- 0.57486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.22753488D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15486 -0.17487 0.02001 Iteration 1 RMS(Cart)= 0.00013298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12074 -0.00005 -0.00016 0.00000 -0.00016 3.12058 R2 3.26663 -0.00004 -0.00018 0.00001 -0.00017 3.26646 R3 3.26663 -0.00004 -0.00018 0.00001 -0.00017 3.26646 A1 1.52089 -0.00001 -0.00001 -0.00005 -0.00005 1.52083 A2 1.52089 -0.00001 -0.00001 -0.00005 -0.00005 1.52083 A3 3.04177 -0.00002 -0.00002 -0.00009 -0.00011 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-1.226880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6514 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7286 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.1404 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1404 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2807 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.167036 0.339806 0.000000 2 9 0 -0.515610 0.339806 0.000000 3 9 0 -2.080796 0.339806 -1.726474 4 9 0 -2.080796 0.339806 1.726474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651427 0.000000 3 F 1.728627 2.330348 0.000000 4 F 1.728627 2.330348 3.452948 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373072 2 9 0 0.000000 0.000000 -1.278355 3 9 0 0.000000 1.726474 0.286832 4 9 0 0.000000 -1.726474 0.286832 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9455253 4.4622100 3.3183899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79317 -24.77823 -24.69689 -24.69689 -9.68447 Alpha occ. eigenvalues -- -7.45029 -7.44827 -7.43167 -1.28161 -1.17368 Alpha occ. eigenvalues -- -1.17139 -0.89010 -0.59475 -0.58889 -0.53818 Alpha occ. eigenvalues -- -0.47543 -0.43667 -0.41263 -0.40892 -0.39201 Alpha occ. eigenvalues -- -0.37435 -0.33458 Alpha virt. eigenvalues -- -0.15086 -0.05200 0.28394 0.34770 0.38097 Alpha virt. eigenvalues -- 0.39100 0.59820 0.64046 0.65986 0.77361 Alpha virt. eigenvalues -- 0.80441 1.06255 1.12230 1.12577 1.16591 Alpha virt. eigenvalues -- 1.20773 1.23710 1.24932 1.25826 1.36166 Alpha virt. eigenvalues -- 1.47537 1.54908 1.78129 1.78303 1.78350 Alpha virt. eigenvalues -- 1.81983 1.82399 1.84524 1.84900 1.87466 Alpha virt. eigenvalues -- 1.89365 1.92735 1.94224 1.94972 1.99848 Alpha virt. eigenvalues -- 2.21551 2.32042 2.60823 3.64111 3.80981 Alpha virt. eigenvalues -- 4.20950 4.30358 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O Eigenvalues -- -101.79317 -24.77823 -24.69689 -24.69689 -9.68447 1 1 Cl 1S 0.99601 0.00000 -0.00001 0.00000 -0.28480 2 2S 0.01514 0.00003 0.00005 0.00000 1.02278 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 -0.00011 0.00000 5 2PZ -0.00008 0.00011 0.00001 0.00000 -0.01150 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00020 0.00000 9 3PZ 0.00001 -0.00028 -0.00005 0.00000 -0.00170 10 4S 0.00149 -0.00067 -0.00059 0.00000 -0.01071 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00151 0.00000 13 4PZ 0.00002 0.00046 0.00000 0.00000 0.00044 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00757 0.00020 0.00082 0.00000 -0.01404 16 5ZZ 0.00758 0.00067 0.00025 0.00000 -0.01444 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 -0.00003 0.00000 20 2 F 1S 0.00001 0.99303 0.00002 0.00000 -0.00009 21 2S 0.00008 0.01957 0.00016 0.00000 -0.00021 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 0.00000 0.00000 0.00004 0.00000 24 2PZ 0.00004 0.00062 0.00003 0.00000 0.00009 25 3S -0.00006 0.01507 -0.00031 0.00000 0.00124 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00000 0.00000 -0.00006 0.00000 28 3PZ 0.00004 -0.00008 -0.00008 0.00000 -0.00139 29 4XX 0.00005 -0.00799 0.00015 0.00000 -0.00004 30 4YY 0.00005 -0.00798 0.00000 0.00000 -0.00004 31 4ZZ -0.00007 -0.00816 0.00008 0.00000 -0.00136 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 -0.00009 0.00000 35 3 F 1S 0.00001 0.00001 0.70220 0.70209 -0.00008 36 2S 0.00008 0.00006 0.01398 0.01336 -0.00014 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY -0.00005 -0.00002 -0.00034 -0.00025 -0.00011 39 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00002 40 3S -0.00013 -0.00006 0.01020 0.01223 0.00117 41 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 3PY -0.00005 0.00002 0.00006 -0.00036 0.00110 43 3PZ 0.00000 0.00011 -0.00002 0.00003 -0.00010 44 4XX 0.00006 0.00007 -0.00555 -0.00602 -0.00001 45 4YY -0.00001 0.00001 -0.00565 -0.00598 -0.00126 46 4ZZ 0.00006 -0.00002 -0.00554 -0.00601 -0.00001 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00001 -0.00009 0.00001 -0.00001 0.00006 50 4 F 1S 0.00001 0.00001 0.70220 -0.70209 -0.00008 51 2S 0.00008 0.00006 0.01398 -0.01336 -0.00014 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00005 0.00002 0.00034 -0.00025 0.00011 54 2PZ 0.00000 -0.00003 0.00002 0.00000 0.00002 55 3S -0.00013 -0.00006 0.01020 -0.01223 0.00117 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00005 -0.00002 -0.00006 -0.00036 -0.00110 58 3PZ 0.00000 0.00011 -0.00002 -0.00003 -0.00010 59 4XX 0.00006 0.00007 -0.00555 0.00602 -0.00001 60 4YY -0.00001 0.00001 -0.00565 0.00598 -0.00126 61 4ZZ 0.00006 -0.00002 -0.00554 0.00601 -0.00001 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ -0.00001 0.00009 -0.00001 -0.00001 -0.00006 6 7 8 9 10 (B2)--O (A1)--O (B1)--O (A1)--O (A1)--O Eigenvalues -- -7.45029 -7.44827 -7.43167 -1.28161 -1.17368 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03203 0.01998 2 2S 0.00000 0.01263 0.00000 -0.14080 -0.08830 3 2PX 0.00000 0.00000 0.99170 0.00000 0.00000 4 2PY 0.99067 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.99077 0.00000 0.04751 -0.02037 6 3S 0.00000 0.00032 0.00000 0.28348 0.18015 7 3PX 0.00000 0.00000 0.02632 0.00000 0.00000 8 3PY 0.03012 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.02954 0.00000 -0.10306 0.04284 10 4S 0.00000 -0.00208 0.00000 0.04022 0.04224 11 4PX 0.00000 0.00000 -0.00687 0.00000 0.00000 12 4PY -0.00622 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 -0.00629 0.00000 0.00737 0.00253 14 5XX 0.00000 0.00086 0.00000 -0.02117 -0.01104 15 5YY 0.00000 0.00076 0.00000 -0.00162 0.03630 16 5ZZ 0.00000 -0.00271 0.00000 0.02139 -0.02845 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00000 18 5XZ 0.00000 0.00000 -0.00076 0.00000 0.00000 19 5YZ -0.00096 0.00000 0.00000 0.00000 0.00000 20 2 F 1S 0.00000 -0.00009 0.00000 -0.19294 0.10893 21 2S 0.00000 -0.00126 0.00000 0.43082 -0.24594 22 2PX 0.00000 0.00000 -0.00001 0.00000 0.00000 23 2PY -0.00005 0.00000 0.00000 0.00000 0.00000 24 2PZ 0.00000 -0.00041 0.00000 0.08264 -0.01368 25 3S 0.00000 0.00267 0.00000 0.41136 -0.24596 26 3PX 0.00000 0.00000 0.00015 0.00000 0.00000 27 3PY 0.00013 0.00000 0.00000 0.00000 0.00000 28 3PZ 0.00000 0.00405 0.00000 0.05663 -0.01542 29 4XX 0.00000 -0.00114 0.00000 0.00359 -0.00299 30 4YY 0.00000 -0.00114 0.00000 0.00402 -0.00134 31 4ZZ 0.00000 0.00195 0.00000 0.03154 -0.01273 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 4XZ 0.00000 0.00000 -0.00055 0.00000 0.00000 34 4YZ -0.00065 0.00000 0.00000 0.00000 0.00000 35 3 F 1S 0.00001 -0.00001 0.00000 -0.05198 -0.14164 36 2S 0.00067 -0.00005 0.00000 0.11425 0.31268 37 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 38 2PY -0.00038 -0.00003 0.00000 -0.02924 -0.04193 39 2PZ -0.00001 -0.00004 0.00000 -0.00340 0.00501 40 3S -0.00064 0.00030 0.00000 0.10765 0.31322 41 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 42 3PY 0.00294 -0.00011 0.00000 -0.01872 -0.03205 43 3PZ -0.00008 0.00025 0.00000 -0.00318 0.00380 44 4XX 0.00073 0.00002 0.00000 0.00100 0.00225 45 4YY -0.00189 0.00004 0.00000 0.00932 0.01764 46 4ZZ 0.00073 -0.00009 0.00000 0.00184 0.00264 47 4XY 0.00000 0.00000 0.00037 0.00000 0.00000 48 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 49 4YZ 0.00011 0.00044 0.00000 0.00068 -0.00086 50 4 F 1S -0.00001 -0.00001 0.00000 -0.05198 -0.14164 51 2S -0.00067 -0.00005 0.00000 0.11425 0.31268 52 2PX 0.00000 0.00000 -0.00004 0.00000 0.00000 53 2PY -0.00038 0.00003 0.00000 0.02924 0.04193 54 2PZ 0.00001 -0.00004 0.00000 -0.00340 0.00501 55 3S 0.00064 0.00030 0.00000 0.10765 0.31322 56 3PX 0.00000 0.00000 0.00030 0.00000 0.00000 57 3PY 0.00294 0.00011 0.00000 0.01872 0.03205 58 3PZ 0.00008 0.00025 0.00000 -0.00318 0.00380 59 4XX -0.00073 0.00002 0.00000 0.00100 0.00225 60 4YY 0.00189 0.00004 0.00000 0.00932 0.01764 61 4ZZ -0.00073 -0.00009 0.00000 0.00184 0.00264 62 4XY 0.00000 0.00000 -0.00037 0.00000 0.00000 63 4XZ 0.00000 0.00000 -0.00001 0.00000 0.00000 64 4YZ 0.00011 -0.00044 0.00000 -0.00068 0.00086 11 12 13 14 15 (B2)--O (A1)--O (A1)--O (B2)--O (B1)--O Eigenvalues -- -1.17139 -0.89010 -0.59475 -0.58889 -0.53818 1 1 Cl 1S 0.00000 0.07638 0.01491 0.00000 0.00000 2 2S 0.00000 -0.33531 -0.06977 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.19857 4 2PY -0.06415 0.00000 0.00000 -0.19441 0.00000 5 2PZ 0.00000 0.00044 -0.19662 0.00000 0.00000 6 3S 0.00000 0.74769 0.14650 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.51418 8 3PY 0.14140 0.00000 0.00000 0.50237 0.00000 9 3PZ 0.00000 -0.00641 0.50318 0.00000 0.00000 10 4S 0.00000 0.20836 0.12275 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.20885 12 4PY 0.00444 0.00000 0.00000 0.08317 0.00000 13 4PZ 0.00000 0.01634 0.11382 0.00000 0.00000 14 5XX 0.00000 -0.01214 0.01072 0.00000 0.00000 15 5YY 0.00000 -0.01432 0.02340 0.00000 0.00000 16 5ZZ 0.00000 -0.00092 -0.05618 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 -0.03670 19 5YZ -0.00593 0.00000 0.00000 -0.02777 0.00000 20 2 F 1S 0.00000 0.07637 -0.05273 0.00000 0.00000 21 2S 0.00000 -0.16761 0.10901 0.00000 0.00000 22 2PX 0.00000 0.00000 0.00000 0.00000 0.39986 23 2PY 0.01249 0.00000 0.00000 0.19827 0.00000 24 2PZ 0.00000 0.11940 -0.44681 0.00000 0.00000 25 3S 0.00000 -0.21926 0.18801 0.00000 0.00000 26 3PX 0.00000 0.00000 0.00000 0.00000 0.26966 27 3PY 0.00952 0.00000 0.00000 0.13394 0.00000 28 3PZ 0.00000 0.06303 -0.28719 0.00000 0.00000 29 4XX 0.00000 -0.00010 0.00126 0.00000 0.00000 30 4YY 0.00000 -0.00177 -0.00041 0.00000 0.00000 31 4ZZ 0.00000 0.01060 -0.03206 0.00000 0.00000 32 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 33 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0.30313 0.00000 59 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 60 4YY 0.00780 0.00000 0.00000 0.00000 0.00962 61 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00128 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.46617 57 3PY 0.00000 0.33206 58 3PZ 0.00000 0.00000 0.43579 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00007 0.00419 61 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00005 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00036 62 4XY 0.00000 0.00108 63 4XZ 0.00000 0.00000 0.00002 64 4YZ 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98700 5 2PZ 1.98761 6 3S 1.61557 7 3PX 1.52676 8 3PY 0.78918 9 3PZ 0.81268 10 4S 0.38574 11 4PX 0.48727 12 4PY 0.07862 13 4PZ 0.18008 14 5XX -0.01417 15 5YY 0.03839 16 5ZZ 0.03144 17 5XY 0.01966 18 5XZ 0.01259 19 5YZ 0.03083 20 2 F 1S 1.99343 21 2S 0.97289 22 2PX 1.23282 23 2PY 1.21658 24 2PZ 0.79000 25 3S 0.97706 26 3PX 0.75043 27 3PY 0.74196 28 3PZ 0.52102 29 4XX 0.00526 30 4YY 0.00574 31 4ZZ 0.04389 32 4XY 0.00013 33 4XZ 0.00429 34 4YZ 0.00401 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 1.20620 38 2PY 0.89394 39 2PZ 1.15604 40 3S 1.00762 41 3PX 0.77657 42 3PY 0.60480 43 3PZ 0.75824 44 4XX 0.00225 45 4YY 0.03398 46 4ZZ 0.00393 47 4XY 0.00288 48 4XZ 0.00006 49 4YZ 0.00278 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 1.20620 53 2PY 0.89394 54 2PZ 1.15604 55 3S 1.00762 56 3PX 0.77657 57 3PY 0.60480 58 3PZ 0.75824 59 4XX 0.00225 60 4YY 0.03398 61 4ZZ 0.00393 62 4XY 0.00288 63 4XZ 0.00006 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778225 0.095263 0.039255 0.039255 2 F 0.095263 9.205318 -0.020526 -0.020526 3 F 0.039255 -0.020526 9.374397 0.001111 4 F 0.039255 -0.020526 0.001111 9.374397 Mulliken charges: 1 1 Cl 1.048003 2 F -0.259528 3 F -0.394237 4 F -0.394237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048003 2 F -0.259528 3 F -0.394237 4 F -0.394237 Electronic spatial extent (au): = 318.8978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8386 Tot= 0.8386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4526 YY= -31.8571 ZZ= -24.7911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9143 YY= -4.4901 ZZ= 2.5758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7169 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2127 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4465 YYYY= -202.8449 ZZZZ= -72.1799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8151 XXZZ= -15.9433 YYZZ= -44.7770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919019049530D+02 E-N=-2.190427356341D+03 KE= 7.561123841381D+02 Symmetry A1 KE= 5.483925016408D+02 Symmetry A2 KE= 6.290385081597D+00 Symmetry B1 KE= 5.968530580661D+01 Symmetry B2 KE= 1.417441916091D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.793173 136.910369 2 (A1)--O -24.778232 37.085294 3 (A1)--O -24.696888 37.086209 4 (B2)--O -24.696886 37.081993 5 (A1)--O -9.684467 21.571917 6 (B2)--O -7.450292 20.540506 7 (A1)--O -7.448265 20.546521 8 (B1)--O -7.431667 20.575532 9 (A1)--O -1.281608 3.488937 10 (A1)--O -1.173679 3.849069 11 (B2)--O -1.171393 3.746272 12 (A1)--O -0.890097 4.003793 13 (A1)--O -0.594750 2.996141 14 (B2)--O -0.588887 3.013034 15 (B1)--O -0.538184 2.574068 16 (B2)--O -0.475435 3.096432 17 (B1)--O -0.436673 3.207341 18 (A1)--O -0.412630 3.174833 19 (A2)--O -0.408919 3.145193 20 (B2)--O -0.392010 3.393859 21 (A1)--O -0.374352 3.483168 22 (B1)--O -0.334578 3.485711 23 (A1)--V -0.150861 3.927640 24 (B2)--V -0.052002 4.419167 25 (A1)--V 0.283937 1.864896 26 (A1)--V 0.347697 2.483122 27 (B1)--V 0.380966 2.431940 28 (B2)--V 0.391000 2.033692 29 (B2)--V 0.598203 3.038897 30 (A2)--V 0.640457 2.837287 31 (B1)--V 0.659859 2.819972 32 (A1)--V 0.773612 2.856128 33 (A1)--V 0.804414 3.278416 34 (A1)--V 1.062552 3.377020 35 (A1)--V 1.122296 4.019557 36 (B2)--V 1.125766 4.183106 37 (B2)--V 1.165909 3.788257 38 (B1)--V 1.207732 4.415868 39 (A2)--V 1.237105 4.401214 40 (A1)--V 1.249325 4.362713 41 (B1)--V 1.258261 4.579977 42 (B2)--V 1.361660 4.415642 43 (A1)--V 1.475367 3.217482 44 (A1)--V 1.549078 3.280781 45 (A2)--V 1.781293 2.794328 46 (B2)--V 1.783032 2.996663 47 (A1)--V 1.783502 2.899985 48 (B1)--V 1.819832 2.905000 49 (B2)--V 1.823993 3.355579 50 (B1)--V 1.845240 2.816924 51 (A2)--V 1.849000 2.821558 52 (A1)--V 1.874655 2.916832 53 (B1)--V 1.893653 3.109909 54 (B2)--V 1.927352 3.159100 55 (A2)--V 1.942240 3.116431 56 (A1)--V 1.949724 3.246088 57 (B2)--V 1.998478 3.364913 58 (B2)--V 2.215511 5.164948 59 (A1)--V 2.320418 5.616195 60 (A1)--V 2.608226 5.196341 61 (A1)--V 3.641114 10.744289 62 (A1)--V 3.809810 11.115774 63 (B2)--V 4.209498 12.139738 64 (A1)--V 4.303584 14.258457 Total kinetic energy from orbitals= 7.561123841381D+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: ClF3 T shape optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75572 2 Cl 1 S Cor( 2S) 1.99998 -10.65323 3 Cl 1 S Val( 3S) 1.89527 -0.93770 4 Cl 1 S Ryd( 4S) 0.01298 0.38908 5 Cl 1 S Ryd( 5S) 0.00001 4.15154 6 Cl 1 px Cor( 2p) 2.00000 -7.43018 7 Cl 1 px Val( 3p) 1.99694 -0.44421 8 Cl 1 px Ryd( 4p) 0.00245 0.38482 9 Cl 1 py Cor( 2p) 1.99998 -7.44715 10 Cl 1 py Val( 3p) 0.84466 -0.34296 11 Cl 1 py Ryd( 4p) 0.00510 0.50423 12 Cl 1 pz Cor( 2p) 1.99998 -7.44581 13 Cl 1 pz Val( 3p) 0.95301 -0.38552 14 Cl 1 pz Ryd( 4p) 0.00756 0.41604 15 Cl 1 dxy Ryd( 3d) 0.00687 0.72588 16 Cl 1 dxz Ryd( 3d) 0.00396 0.71784 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.01948 0.81786 19 Cl 1 dz2 Ryd( 3d) 0.01563 0.82284 20 F 2 S Cor( 1S) 1.99998 -24.62900 21 F 2 S Val( 2S) 1.95239 -1.31290 22 F 2 S Ryd( 3S) 0.00024 1.66260 23 F 2 S Ryd( 4S) 0.00001 3.43059 24 F 2 px Val( 2p) 1.99488 -0.46607 25 F 2 px Ryd( 3p) 0.00005 1.19195 26 F 2 py Val( 2p) 1.97084 -0.46358 27 F 2 py Ryd( 3p) 0.00063 1.25202 28 F 2 pz Val( 2p) 1.39070 -0.46678 29 F 2 pz Ryd( 3p) 0.00012 1.56703 30 F 2 dxy Ryd( 3d) 0.00003 1.78856 31 F 2 dxz Ryd( 3d) 0.00161 1.82724 32 F 2 dyz Ryd( 3d) 0.00174 1.84436 33 F 2 dx2y2 Ryd( 3d) 0.00004 1.81315 34 F 2 dz2 Ryd( 3d) 0.00254 2.16833 35 F 3 S Cor( 1S) 1.99999 -24.56095 36 F 3 S Val( 2S) 1.96192 -1.23785 37 F 3 S Ryd( 3S) 0.00059 1.58176 38 F 3 S Ryd( 4S) 0.00002 3.65346 39 F 3 px Val( 2p) 1.99538 -0.39932 40 F 3 px Ryd( 3p) 0.00009 1.23000 41 F 3 py Val( 2p) 1.55652 -0.39979 42 F 3 py Ryd( 3p) 0.00018 1.61180 43 F 3 pz Val( 2p) 1.93512 -0.39798 44 F 3 pz Ryd( 3p) 0.00018 1.25880 45 F 3 dxy Ryd( 3d) 0.00113 1.86348 46 F 3 dxz Ryd( 3d) 0.00001 1.84074 47 F 3 dyz Ryd( 3d) 0.00123 1.87280 48 F 3 dx2y2 Ryd( 3d) 0.00148 2.06637 49 F 3 dz2 Ryd( 3d) 0.00053 1.92059 50 F 4 S Cor( 1S) 1.99999 -24.56095 51 F 4 S Val( 2S) 1.96192 -1.23785 52 F 4 S Ryd( 3S) 0.00059 1.58176 53 F 4 S Ryd( 4S) 0.00002 3.65346 54 F 4 px Val( 2p) 1.99538 -0.39932 55 F 4 px Ryd( 3p) 0.00009 1.23000 56 F 4 py Val( 2p) 1.55652 -0.39979 57 F 4 py Ryd( 3p) 0.00018 1.61180 58 F 4 pz Val( 2p) 1.93512 -0.39798 59 F 4 pz Ryd( 3p) 0.00018 1.25880 60 F 4 dxy Ryd( 3d) 0.00113 1.86348 61 F 4 dxz Ryd( 3d) 0.00001 1.84074 62 F 4 dyz Ryd( 3d) 0.00123 1.87280 63 F 4 dx2y2 Ryd( 3d) 0.00148 2.06637 64 F 4 dz2 Ryd( 3d) 0.00053 1.92059 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22452 9.99993 5.68988 0.08567 15.77548 F 2 -0.31580 1.99998 7.30880 0.00701 9.31580 F 3 -0.45436 1.99999 7.44893 0.00544 9.45436 F 4 -0.45436 1.99999 7.44893 0.00544 9.45436 ======================================================================= * Total * 0.00000 15.99990 27.89655 0.10355 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89655 ( 99.6305% of 28) Natural Minimal Basis 43.89645 ( 99.7647% of 44) Natural Rydberg Basis 0.10355 ( 0.2353% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.45064 0.54936 8 3 0 11 2 3 0.14 2(2) 1.90 43.45064 0.54936 8 3 0 11 2 3 0.14 3(1) 1.80 43.45064 0.54936 8 3 0 11 0 3 0.14 4(2) 1.80 43.45064 0.54936 8 3 0 11 0 3 0.14 5(1) 1.70 43.45064 0.54936 8 3 0 11 0 3 0.14 6(2) 1.70 43.45064 0.54936 8 3 0 11 0 3 0.14 7(1) 1.60 43.45064 0.54936 8 3 0 11 0 3 0.14 8(2) 1.60 43.45064 0.54936 8 3 0 11 0 3 0.14 9(1) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 10(2) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 11(1) 1.90 43.45064 0.54936 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45074 ( 98.038% of 28) ================== ============================ Total Lewis 43.45064 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51274 ( 1.165% of 44) Rydberg non-Lewis 0.03661 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54936 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90751) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.2378 0.3053 ( 68.08%) 0.8251* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 2. (1.85710) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2660 0.1727 0.0000 0.0000 0.0187 0.4368 0.3750 ( 79.99%) 0.8944* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.0000 0.0000 0.9603 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 3. (1.85710) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3750 ( 79.99%) 0.8944* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.0000 0.0000 0.9603 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) 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 6. (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 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) 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 9. (1.99998) 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 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.95%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2988 0.0157 0.0000 0.0000 0.0000 0.0252 0.0097 14. (1.99938) LP ( 1) F 2 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.2675 0.0028 0.0000 0.0000 0.0000 -0.0002 0.0017 15. (1.99622) 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 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 16. (1.97235) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.0000 0.0000 0.2766 -0.0037 -0.1380 0.0003 0.0000 0.0000 0.0035 -0.0012 0.0000 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0010 0.0000 0.0000 0.0000 19. (1.93557) LP ( 3) F 3 s( 2.03%)p48.25( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0000 0.0000 0.0042 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 -0.0007 0.0018 20. (1.99937) LP ( 1) F 4 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.0000 0.0000 -0.2766 0.0037 -0.1380 0.0003 0.0000 0.0000 -0.0035 -0.0012 0.0000 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0218 0.0010 0.0000 0.0000 0.0000 22. (1.93557) LP ( 3) F 4 s( 2.03%)p48.25( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0000 0.0000 -0.0042 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 -0.0007 0.0018 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.58%)d62.29( 98.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.1209 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.38%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4625 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1104 -0.6940 0.0000 0.0000 0.0000 0.4039 -0.3579 25. (0.00687) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0640 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1229 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.44%)p 0.80( 13.87%)d 3.94( 68.70%) 0.0000 0.0000 0.0092 0.4061 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3724 0.0000 0.0000 0.0000 -0.5814 0.5907 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0939 0.0000 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.18%)p 0.59( 29.62%)d 0.40( 20.20%) 0.0000 0.0000 0.0094 0.7050 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 0.5414 0.0000 0.0000 0.0000 -0.2334 -0.3841 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.01%)d 0.28( 21.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8832 0.0000 0.0000 0.0000 0.0000 0.4689 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.59%)p 0.41( 27.23%)d 0.09( 6.18%) 0.0000 -0.0013 0.8149 0.0419 0.0000 0.0000 0.0000 0.0000 -0.0018 0.5219 0.0000 0.0000 0.0000 0.2485 0.0014 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.51%)d 6.40( 86.49%) 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3668 0.0000 0.0000 0.0000 0.0000 0.0000 0.9300 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.07%)d 3.53( 77.93%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.63%)p 0.16( 0.90%)d16.61( 93.47%) 38. (0.00002) RY*( 7) F 2 s( 10.98%)p 1.26( 13.87%)d 6.84( 75.15%) 39. (0.00000) RY*( 8) F 2 s( 31.17%)p 1.85( 57.60%)d 0.36( 11.23%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.55%)d 0.16( 13.45%) 41. (0.00000) RY*(10) F 2 s( 85.65%)p 0.01( 0.55%)d 0.16( 13.80%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0000 0.0000 -0.0023 -0.3931 0.0071 -0.0900 0.0000 0.0000 0.2761 0.2479 0.1786 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0000 0.0000 0.0045 -0.2109 -0.0068 0.8664 0.0000 0.0000 -0.3588 0.0525 -0.1800 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.26%)d 6.02( 85.74%) 0.0000 0.0000 0.0000 0.0000 0.0207 0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 -0.0859 0.0000 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 46. (0.00004) RY*( 5) F 3 s( 8.50%)p 4.12( 35.05%)d 6.64( 56.45%) 47. (0.00004) RY*( 6) F 3 s( 7.71%)p 1.07( 8.28%)d10.89( 84.01%) 48. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 1.61%)d61.03( 98.39%) 49. (0.00002) RY*( 8) F 3 s( 66.06%)p 0.05( 3.33%)d 0.46( 30.61%) 50. (0.00000) RY*( 9) F 3 s( 44.09%)p 1.19( 52.60%)d 0.07( 3.31%) 51. (0.00000) RY*(10) F 3 s( 2.77%)p 1.85( 5.14%)d33.21( 92.09%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0000 0.0000 0.0023 0.3931 0.0071 -0.0900 0.0000 0.0000 -0.2761 0.2479 0.1786 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0000 0.0000 -0.0045 0.2109 -0.0068 0.8664 0.0000 0.0000 0.3588 0.0525 -0.1800 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.26%)d 6.02( 85.74%) 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 0.0859 0.0000 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 56. (0.00004) RY*( 5) F 4 s( 8.50%)p 4.12( 35.05%)d 6.64( 56.45%) 57. (0.00004) RY*( 6) F 4 s( 7.71%)p 1.07( 8.28%)d10.89( 84.01%) 58. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 1.61%)d61.03( 98.39%) 59. (0.00002) RY*( 8) F 4 s( 66.06%)p 0.05( 3.33%)d 0.46( 30.61%) 60. (0.00000) RY*( 9) F 4 s( 44.09%)p 1.19( 52.60%)d 0.07( 3.31%) 61. (0.00000) RY*(10) F 4 s( 2.77%)p 1.85( 5.14%)d33.21( 92.09%) 62. (0.14926) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.2378 0.3053 ( 31.92%) -0.5650* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 63. (0.18174) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2660 0.1727 0.0000 0.0000 0.0187 0.4368 0.3750 ( 20.01%) -0.4473* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.0000 0.0000 0.9603 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 64. (0.18174) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3750 ( 20.01%) -0.4473* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.0000 0.0000 0.9603 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.1 92.0 270.0 4.9 3. BD ( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.1 92.0 90.0 4.9 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.3 90.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 0.3 270.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.1 92.0 270.0 4.9 64. BD*( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.1 92.0 90.0 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.87 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.87 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.69 2.74 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.67 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.69 2.74 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.67 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.87 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.74 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.74 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.08 2.00 0.137 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.08 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90751 -0.73326 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85710 -0.56987 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85710 -0.56987 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75572 5. CR ( 2)Cl 1 1.99998 -10.65321 6. CR ( 3)Cl 1 2.00000 -7.43018 7. CR ( 4)Cl 1 1.99998 -7.44715 8. CR ( 5)Cl 1 1.99998 -7.44581 9. CR ( 1) F 2 1.99998 -24.62901 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56099 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44535 13. LP ( 2)Cl 1 1.99924 -0.90491 62(g) 14. LP ( 1) F 2 1.99938 -1.23971 63(v),64(v) 15. LP ( 2) F 2 1.99622 -0.46721 26(v) 16. LP ( 3) F 2 1.97235 -0.46475 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14690 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40015 25(v) 19. LP ( 3) F 3 1.93557 -0.41605 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14690 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40015 25(v) 22. LP ( 3) F 4 1.93557 -0.41605 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70253 24. RY*( 2)Cl 1 0.00813 0.42648 25. RY*( 3)Cl 1 0.00687 0.72588 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51645 28. RY*( 6)Cl 1 0.00045 0.83126 29. RY*( 7)Cl 1 0.00030 0.39395 30. RY*( 8)Cl 1 0.00015 0.51501 31. RY*( 9)Cl 1 0.00000 4.12440 32. RY*( 1) F 2 0.00077 1.45599 33. RY*( 2) F 2 0.00034 1.86123 34. RY*( 3) F 2 0.00032 1.70304 35. RY*( 4) F 2 0.00008 1.64155 36. RY*( 5) F 2 0.00003 1.78856 37. RY*( 6) F 2 0.00004 2.00093 38. RY*( 7) F 2 0.00002 1.87179 39. RY*( 8) F 2 0.00000 1.57623 40. RY*( 9) F 2 0.00000 1.31729 41. RY*( 10) F 2 0.00000 3.33247 42. RY*( 1) F 3 0.00063 1.68633 43. RY*( 2) F 3 0.00021 1.48731 44. RY*( 3) F 3 0.00020 1.74579 45. RY*( 4) F 3 0.00007 1.35836 46. RY*( 5) F 3 0.00004 1.70568 47. RY*( 6) F 3 0.00004 2.16686 48. RY*( 7) F 3 0.00001 1.83090 49. RY*( 8) F 3 0.00002 2.54004 50. RY*( 9) F 3 0.00000 2.54186 51. RY*( 10) F 3 0.00000 1.83922 52. RY*( 1) F 4 0.00063 1.68633 53. RY*( 2) F 4 0.00021 1.48731 54. RY*( 3) F 4 0.00020 1.74579 55. RY*( 4) F 4 0.00007 1.35836 56. RY*( 5) F 4 0.00004 1.70568 57. RY*( 6) F 4 0.00004 2.16686 58. RY*( 7) F 4 0.00001 1.83090 59. RY*( 8) F 4 0.00002 2.54004 60. RY*( 9) F 4 0.00000 2.54186 61. RY*( 10) F 4 0.00000 1.83922 62. BD*( 1)Cl 1 - F 2 0.14926 -0.00282 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18174 0.16342 64(g),62(g),30(g),47(g) 52(v),24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18174 0.16342 63(g),62(g),30(g),57(g) 42(v),24(g),47(v) ------------------------------- Total Lewis 43.45064 ( 98.7515%) Valence non-Lewis 0.51274 ( 1.1653%) Rydberg non-Lewis 0.03661 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-107|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|ZM1116|23- Mar-2017|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gri d=ultrafine pop=(full,nbo)||ClF3 T shape optimisation||0,1|Cl,-2.16703 64073,0.33980582,0.|F,-0.5156098039,0.33980582,0.|F,-2.0807964944,0.33 980582,-1.7264740107|F,-2.0807964944,0.33980582,1.7264740107||Version= EM64W-G09RevD.01|State=1-A1|HF=-759.4653169|RMSD=1.023e-009|RMSF=2.465 e-005|Dipole=-0.3299409,0.,0.|Quadrupole=1.9150671,1.4232398,-3.338306 9,0.,0.,0.|PG=C02V [C2(F1Cl1),SGV(F2)]||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:34:27 2017. 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: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_optf_pop.chk" ------------------------- ClF3 T shape optimisation ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,-2.1670364073,0.33980582,0. F,0,-0.5156098039,0.33980582,0. F,0,-2.0807964944,0.33980582,-1.7264740107 F,0,-2.0807964944,0.33980582,1.7264740107 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6514 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7286 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7286 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.1404 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 87.1404 calculate D2E/DX2 analytically ! ! A3 L(3,1,4,2,-1) 174.2807 calculate D2E/DX2 analytically ! ! A4 L(3,1,4,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 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 -2.167036 0.339806 0.000000 2 9 0 -0.515610 0.339806 0.000000 3 9 0 -2.080796 0.339806 -1.726474 4 9 0 -2.080796 0.339806 1.726474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.651427 0.000000 3 F 1.728627 2.330348 0.000000 4 F 1.728627 2.330348 3.452948 0.000000 Stoichiometry ClF3 Framework group C2V[C2(FCl),SGV(F2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 0.373072 2 9 0 0.000000 0.000000 -1.278355 3 9 0 0.000000 1.726474 0.286832 4 9 0 0.000000 -1.726474 0.286832 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9455253 4.4622100 3.3183899 Standard basis: 6-31G(d,p) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 11 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 11 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9019049530 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 64 RedAO= T EigKep= 7.14D-03 NBF= 29 6 11 18 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 11 18 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\zm1116\1styearlab\ZoharMs_ClF3_Tshape_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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=3089830. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -759.465316885 A.U. after 1 cycles NFock= 1 Conv=0.34D-09 -V/T= 2.0044 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 64 NOA= 22 NOB= 22 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3056820. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.70D-15 8.33D-09 XBig12= 4.93D+01 5.30D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.70D-15 8.33D-09 XBig12= 1.16D+01 1.10D+00. 12 vectors produced by pass 2 Test12= 7.70D-15 8.33D-09 XBig12= 1.51D-01 1.21D-01. 12 vectors produced by pass 3 Test12= 7.70D-15 8.33D-09 XBig12= 1.99D-03 1.14D-02. 12 vectors produced by pass 4 Test12= 7.70D-15 8.33D-09 XBig12= 9.63D-06 8.56D-04. 12 vectors produced by pass 5 Test12= 7.70D-15 8.33D-09 XBig12= 1.35D-08 3.09D-05. 7 vectors produced by pass 6 Test12= 7.70D-15 8.33D-09 XBig12= 2.02D-11 1.33D-06. 2 vectors produced by pass 7 Test12= 7.70D-15 8.33D-09 XBig12= 1.19D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 20.74 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 (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.79317 -24.77823 -24.69689 -24.69689 -9.68447 Alpha occ. eigenvalues -- -7.45029 -7.44827 -7.43167 -1.28161 -1.17368 Alpha occ. eigenvalues -- -1.17139 -0.89010 -0.59475 -0.58889 -0.53818 Alpha occ. eigenvalues -- -0.47543 -0.43667 -0.41263 -0.40892 -0.39201 Alpha occ. eigenvalues -- -0.37435 -0.33458 Alpha virt. eigenvalues -- -0.15086 -0.05200 0.28394 0.34770 0.38097 Alpha virt. eigenvalues -- 0.39100 0.59820 0.64046 0.65986 0.77361 Alpha virt. eigenvalues -- 0.80441 1.06255 1.12230 1.12577 1.16591 Alpha virt. eigenvalues -- 1.20773 1.23710 1.24932 1.25826 1.36166 Alpha virt. eigenvalues -- 1.47537 1.54908 1.78129 1.78303 1.78350 Alpha virt. eigenvalues -- 1.81983 1.82399 1.84524 1.84900 1.87466 Alpha virt. eigenvalues -- 1.89365 1.92735 1.94224 1.94972 1.99848 Alpha virt. eigenvalues -- 2.21551 2.32042 2.60823 3.64111 3.80981 Alpha virt. eigenvalues -- 4.20950 4.30358 Molecular Orbital Coefficients: 1 2 3 4 5 (A1)--O (A1)--O (A1)--O (B2)--O (A1)--O 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0.00001 0.00000 55 3S -0.00004 0.00000 0.00000 -0.00003 0.00000 56 3PX 0.00000 0.00004 -0.00002 0.00000 0.00000 57 3PY -0.00015 0.00000 0.00000 0.00009 0.00000 58 3PZ -0.00019 0.00000 0.00000 0.00029 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00001 0.00000 36 37 38 39 40 36 2S 0.55163 37 2PX 0.00000 0.88668 38 2PY 0.00000 0.00000 0.63632 39 2PZ 0.00000 0.00000 0.00000 0.84667 40 3S 0.45236 0.00000 0.00000 0.00000 0.66096 41 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.22867 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.30313 0.00000 44 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 45 4YY 0.00780 0.00000 0.00000 0.00000 0.00962 46 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00128 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00001 0.00000 0.00011 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 3PX 0.46617 42 3PY 0.00000 0.33206 43 3PZ 0.00000 0.00000 0.43579 44 4XX 0.00000 0.00000 0.00000 0.00033 45 4YY 0.00000 0.00000 0.00000 0.00007 0.00419 46 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00005 47 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 2S 0.00000 0.00000 0.00000 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00001 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00011 0.00000 0.00000 0.00000 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00088 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00036 47 4XY 0.00000 0.00108 48 4XZ 0.00000 0.00000 0.00002 49 4YZ 0.00000 0.00000 0.00000 0.00114 50 4 F 1S 0.00000 0.00000 0.00000 0.00000 2.08745 51 2S 0.00000 0.00000 0.00000 0.00000 -0.05219 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00000 0.00000 0.00000 0.00000 -0.04133 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00056 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00041 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.55163 52 2PX 0.00000 0.88668 53 2PY 0.00000 0.00000 0.63632 54 2PZ 0.00000 0.00000 0.00000 0.84667 55 3S 0.45236 0.00000 0.00000 0.00000 0.66096 56 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.22867 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.30313 0.00000 59 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 60 4YY 0.00780 0.00000 0.00000 0.00000 0.00962 61 4ZZ 0.00136 0.00000 0.00000 0.00000 0.00128 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 3PX 0.46617 57 3PY 0.00000 0.33206 58 3PZ 0.00000 0.00000 0.43579 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00007 0.00419 61 4ZZ 0.00000 0.00000 0.00000 0.00010 0.00005 62 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 63 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 4ZZ 0.00036 62 4XY 0.00000 0.00108 63 4XZ 0.00000 0.00000 0.00002 64 4YZ 0.00000 0.00000 0.00000 0.00114 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98700 5 2PZ 1.98761 6 3S 1.61557 7 3PX 1.52676 8 3PY 0.78918 9 3PZ 0.81268 10 4S 0.38574 11 4PX 0.48727 12 4PY 0.07862 13 4PZ 0.18008 14 5XX -0.01417 15 5YY 0.03839 16 5ZZ 0.03144 17 5XY 0.01966 18 5XZ 0.01259 19 5YZ 0.03083 20 2 F 1S 1.99343 21 2S 0.97289 22 2PX 1.23282 23 2PY 1.21658 24 2PZ 0.79000 25 3S 0.97706 26 3PX 0.75043 27 3PY 0.74196 28 3PZ 0.52102 29 4XX 0.00526 30 4YY 0.00574 31 4ZZ 0.04389 32 4XY 0.00013 33 4XZ 0.00429 34 4YZ 0.00401 35 3 F 1S 1.99332 36 2S 0.95163 37 2PX 1.20620 38 2PY 0.89394 39 2PZ 1.15604 40 3S 1.00762 41 3PX 0.77657 42 3PY 0.60480 43 3PZ 0.75824 44 4XX 0.00225 45 4YY 0.03398 46 4ZZ 0.00393 47 4XY 0.00288 48 4XZ 0.00006 49 4YZ 0.00278 50 4 F 1S 1.99332 51 2S 0.95163 52 2PX 1.20620 53 2PY 0.89394 54 2PZ 1.15604 55 3S 1.00762 56 3PX 0.77657 57 3PY 0.60480 58 3PZ 0.75824 59 4XX 0.00225 60 4YY 0.03398 61 4ZZ 0.00393 62 4XY 0.00288 63 4XZ 0.00006 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778225 0.095263 0.039255 0.039255 2 F 0.095263 9.205318 -0.020526 -0.020526 3 F 0.039255 -0.020526 9.374397 0.001111 4 F 0.039255 -0.020526 0.001111 9.374397 Mulliken charges: 1 1 Cl 1.048003 2 F -0.259528 3 F -0.394237 4 F -0.394237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.048003 2 F -0.259528 3 F -0.394237 4 F -0.394237 APT charges: 1 1 Cl 1.482143 2 F -0.292530 3 F -0.594806 4 F -0.594806 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.482143 2 F -0.292530 3 F -0.594806 4 F -0.594806 Electronic spatial extent (au): = 318.8978 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.8386 Tot= 0.8386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4526 YY= -31.8571 ZZ= -24.7911 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9143 YY= -4.4901 ZZ= 2.5758 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.7169 XYY= 0.0000 XXY= 0.0000 XXZ= -1.2127 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.7206 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4465 YYYY= -202.8449 ZZZZ= -72.1799 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -34.8151 XXZZ= -15.9433 YYZZ= -44.7770 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.919019049530D+02 E-N=-2.190427356517D+03 KE= 7.561123842060D+02 Symmetry A1 KE= 5.483925016633D+02 Symmetry A2 KE= 6.290385087397D+00 Symmetry B1 KE= 5.968530582402D+01 Symmetry B2 KE= 1.417441916313D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A1)--O -101.793173 136.910369 2 (A1)--O -24.778232 37.085294 3 (A1)--O -24.696888 37.086209 4 (B2)--O -24.696886 37.081993 5 (A1)--O -9.684467 21.571917 6 (B2)--O -7.450292 20.540506 7 (A1)--O -7.448265 20.546521 8 (B1)--O -7.431667 20.575532 9 (A1)--O -1.281608 3.488937 10 (A1)--O -1.173679 3.849069 11 (B2)--O -1.171393 3.746272 12 (A1)--O -0.890097 4.003793 13 (A1)--O -0.594750 2.996141 14 (B2)--O -0.588887 3.013034 15 (B1)--O -0.538184 2.574068 16 (B2)--O -0.475435 3.096432 17 (B1)--O -0.436673 3.207341 18 (A1)--O -0.412630 3.174833 19 (A2)--O -0.408919 3.145193 20 (B2)--O -0.392010 3.393859 21 (A1)--O -0.374352 3.483168 22 (B1)--O -0.334578 3.485711 23 (A1)--V -0.150861 3.927640 24 (B2)--V -0.052002 4.419167 25 (A1)--V 0.283937 1.864896 26 (A1)--V 0.347697 2.483122 27 (B1)--V 0.380966 2.431940 28 (B2)--V 0.391000 2.033692 29 (B2)--V 0.598203 3.038897 30 (A2)--V 0.640457 2.837287 31 (B1)--V 0.659859 2.819972 32 (A1)--V 0.773612 2.856128 33 (A1)--V 0.804414 3.278416 34 (A1)--V 1.062552 3.377020 35 (A1)--V 1.122296 4.019557 36 (B2)--V 1.125766 4.183106 37 (B2)--V 1.165909 3.788257 38 (B1)--V 1.207732 4.415868 39 (A2)--V 1.237105 4.401214 40 (A1)--V 1.249325 4.362713 41 (B1)--V 1.258261 4.579977 42 (B2)--V 1.361660 4.415642 43 (A1)--V 1.475367 3.217482 44 (A1)--V 1.549078 3.280781 45 (A2)--V 1.781293 2.794328 46 (B2)--V 1.783032 2.996663 47 (A1)--V 1.783502 2.899985 48 (B1)--V 1.819832 2.905000 49 (B2)--V 1.823993 3.355579 50 (B1)--V 1.845240 2.816924 51 (A2)--V 1.849000 2.821558 52 (A1)--V 1.874655 2.916832 53 (B1)--V 1.893653 3.109909 54 (B2)--V 1.927352 3.159100 55 (A2)--V 1.942240 3.116431 56 (A1)--V 1.949724 3.246088 57 (B2)--V 1.998478 3.364913 58 (B2)--V 2.215511 5.164948 59 (A1)--V 2.320418 5.616195 60 (A1)--V 2.608226 5.196341 61 (A1)--V 3.641114 10.744289 62 (A1)--V 3.809810 11.115774 63 (B2)--V 4.209498 12.139738 64 (A1)--V 4.303584 14.258457 Total kinetic energy from orbitals= 7.561123842060D+02 Exact polarizability: 10.598 0.000 32.984 0.000 0.000 18.649 Approx polarizability: 14.158 0.000 68.973 0.000 0.000 31.805 ******************************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: ClF3 T shape optimisation Storage needed: 12664 in NPA, 16611 in NBO ( 268435344 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75572 2 Cl 1 S Cor( 2S) 1.99998 -10.65323 3 Cl 1 S Val( 3S) 1.89527 -0.93770 4 Cl 1 S Ryd( 4S) 0.01298 0.38908 5 Cl 1 S Ryd( 5S) 0.00001 4.15154 6 Cl 1 px Cor( 2p) 2.00000 -7.43018 7 Cl 1 px Val( 3p) 1.99694 -0.44421 8 Cl 1 px Ryd( 4p) 0.00245 0.38482 9 Cl 1 py Cor( 2p) 1.99998 -7.44715 10 Cl 1 py Val( 3p) 0.84466 -0.34296 11 Cl 1 py Ryd( 4p) 0.00510 0.50423 12 Cl 1 pz Cor( 2p) 1.99998 -7.44581 13 Cl 1 pz Val( 3p) 0.95301 -0.38552 14 Cl 1 pz Ryd( 4p) 0.00756 0.41604 15 Cl 1 dxy Ryd( 3d) 0.00687 0.72588 16 Cl 1 dxz Ryd( 3d) 0.00396 0.71784 17 Cl 1 dyz Ryd( 3d) 0.01165 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.01948 0.81786 19 Cl 1 dz2 Ryd( 3d) 0.01563 0.82284 20 F 2 S Cor( 1S) 1.99998 -24.62900 21 F 2 S Val( 2S) 1.95239 -1.31290 22 F 2 S Ryd( 3S) 0.00024 1.66260 23 F 2 S Ryd( 4S) 0.00001 3.43059 24 F 2 px Val( 2p) 1.99488 -0.46607 25 F 2 px Ryd( 3p) 0.00005 1.19195 26 F 2 py Val( 2p) 1.97084 -0.46358 27 F 2 py Ryd( 3p) 0.00063 1.25202 28 F 2 pz Val( 2p) 1.39070 -0.46678 29 F 2 pz Ryd( 3p) 0.00012 1.56703 30 F 2 dxy Ryd( 3d) 0.00003 1.78856 31 F 2 dxz Ryd( 3d) 0.00161 1.82724 32 F 2 dyz Ryd( 3d) 0.00174 1.84436 33 F 2 dx2y2 Ryd( 3d) 0.00004 1.81315 34 F 2 dz2 Ryd( 3d) 0.00254 2.16833 35 F 3 S Cor( 1S) 1.99999 -24.56095 36 F 3 S Val( 2S) 1.96192 -1.23785 37 F 3 S Ryd( 3S) 0.00059 1.58176 38 F 3 S Ryd( 4S) 0.00002 3.65346 39 F 3 px Val( 2p) 1.99538 -0.39932 40 F 3 px Ryd( 3p) 0.00009 1.23000 41 F 3 py Val( 2p) 1.55652 -0.39979 42 F 3 py Ryd( 3p) 0.00018 1.61180 43 F 3 pz Val( 2p) 1.93512 -0.39798 44 F 3 pz Ryd( 3p) 0.00018 1.25880 45 F 3 dxy Ryd( 3d) 0.00113 1.86348 46 F 3 dxz Ryd( 3d) 0.00001 1.84074 47 F 3 dyz Ryd( 3d) 0.00123 1.87280 48 F 3 dx2y2 Ryd( 3d) 0.00148 2.06637 49 F 3 dz2 Ryd( 3d) 0.00053 1.92059 50 F 4 S Cor( 1S) 1.99999 -24.56095 51 F 4 S Val( 2S) 1.96192 -1.23785 52 F 4 S Ryd( 3S) 0.00059 1.58176 53 F 4 S Ryd( 4S) 0.00002 3.65346 54 F 4 px Val( 2p) 1.99538 -0.39932 55 F 4 px Ryd( 3p) 0.00009 1.23000 56 F 4 py Val( 2p) 1.55652 -0.39979 57 F 4 py Ryd( 3p) 0.00018 1.61180 58 F 4 pz Val( 2p) 1.93512 -0.39798 59 F 4 pz Ryd( 3p) 0.00018 1.25880 60 F 4 dxy Ryd( 3d) 0.00113 1.86348 61 F 4 dxz Ryd( 3d) 0.00001 1.84074 62 F 4 dyz Ryd( 3d) 0.00123 1.87280 63 F 4 dx2y2 Ryd( 3d) 0.00148 2.06637 64 F 4 dz2 Ryd( 3d) 0.00053 1.92059 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22452 9.99993 5.68988 0.08567 15.77548 F 2 -0.31580 1.99998 7.30880 0.00701 9.31580 F 3 -0.45436 1.99999 7.44893 0.00544 9.45436 F 4 -0.45436 1.99999 7.44893 0.00544 9.45436 ======================================================================= * Total * 0.00000 15.99990 27.89655 0.10355 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89655 ( 99.6305% of 28) Natural Minimal Basis 43.89645 ( 99.7647% of 44) Natural Rydberg Basis 0.10355 ( 0.2353% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.90)3p( 3.79)4S( 0.01)3d( 0.06)4p( 0.02) F 2 [core]2S( 1.95)2p( 5.36)3d( 0.01) F 3 [core]2S( 1.96)2p( 5.49) F 4 [core]2S( 1.96)2p( 5.49) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 43.45064 0.54936 8 3 0 11 2 3 0.14 2(2) 1.90 43.45064 0.54936 8 3 0 11 2 3 0.14 3(1) 1.80 43.45064 0.54936 8 3 0 11 0 3 0.14 4(2) 1.80 43.45064 0.54936 8 3 0 11 0 3 0.14 5(1) 1.70 43.45064 0.54936 8 3 0 11 0 3 0.14 6(2) 1.70 43.45064 0.54936 8 3 0 11 0 3 0.14 7(1) 1.60 43.45064 0.54936 8 3 0 11 0 3 0.14 8(2) 1.60 43.45064 0.54936 8 3 0 11 0 3 0.14 9(1) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 10(2) 1.50 42.87262 1.12738 8 1 0 13 0 2 0.65 11(1) 1.90 43.45064 0.54936 8 3 0 11 2 3 0.14 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99990 ( 99.999% of 16) Valence Lewis 27.45074 ( 98.038% of 28) ================== ============================ Total Lewis 43.45064 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51274 ( 1.165% of 44) Rydberg non-Lewis 0.03661 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54936 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.90751) BD ( 1)Cl 1 - F 2 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.2378 0.3053 ( 68.08%) 0.8251* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 2. (1.85710) BD ( 1)Cl 1 - F 3 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2660 0.1727 0.0000 0.0000 0.0187 0.4368 0.3750 ( 79.99%) 0.8944* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.0000 0.0000 0.9603 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 3. (1.85710) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4473*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3750 ( 79.99%) 0.8944* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.0000 0.0000 0.9603 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 4. (2.00000) CR ( 1)Cl 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 5. (1.99998) 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 6. (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 7. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8. (1.99998) 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 9. (1.99998) 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 10. (1.99999) CR ( 1) F 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99999) CR ( 1) F 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99930) LP ( 1)Cl 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9994 0.0325 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0110 0.0000 0.0000 0.0000 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.95%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2988 0.0157 0.0000 0.0000 0.0000 0.0252 0.0097 14. (1.99938) LP ( 1) F 2 s( 92.84%)p 0.08( 7.16%)d 0.00( 0.00%) 0.0000 0.9635 -0.0008 0.0003 0.0000 0.0000 0.0000 0.0000 -0.2675 0.0028 0.0000 0.0000 0.0000 -0.0002 0.0017 15. (1.99622) 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 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0000 16. (1.97235) LP ( 3) F 2 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 -0.0016 0.0000 0.0000 0.0000 0.0000 0.0277 0.0000 0.0000 17. (1.99937) LP ( 1) F 3 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.0000 0.0000 0.2766 -0.0037 -0.1380 0.0003 0.0000 0.0000 0.0035 -0.0012 0.0000 18. (1.99633) LP ( 2) F 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 -0.0218 0.0010 0.0000 0.0000 0.0000 19. (1.93557) LP ( 3) F 3 s( 2.03%)p48.25( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0000 0.0000 0.0042 0.0005 0.9895 -0.0012 0.0000 0.0000 -0.0239 -0.0007 0.0018 20. (1.99937) LP ( 1) F 4 s( 90.44%)p 0.11( 9.56%)d 0.00( 0.00%) 0.0000 0.9510 -0.0021 0.0002 0.0000 0.0000 -0.2766 0.0037 -0.1380 0.0003 0.0000 0.0000 -0.0035 -0.0012 0.0000 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.9998 -0.0012 0.0000 0.0000 0.0000 0.0000 0.0218 0.0010 0.0000 0.0000 0.0000 22. (1.93557) LP ( 3) F 4 s( 2.03%)p48.25( 97.91%)d 0.03( 0.06%) 0.0000 0.1425 -0.0007 -0.0004 0.0000 0.0000 -0.0042 -0.0005 0.9895 -0.0012 0.0000 0.0000 0.0239 -0.0007 0.0018 23. (0.01128) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.58%)d62.29( 98.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.1209 0.0000 0.0000 0.0000 0.0000 0.0000 0.9921 0.0000 0.0000 24. (0.00813) RY*( 2)Cl 1 s( 21.50%)p 2.30( 49.38%)d 1.35( 29.12%) 0.0000 0.0000 0.0331 0.4625 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1104 -0.6940 0.0000 0.0000 0.0000 0.4039 -0.3579 25. (0.00687) RY*( 3)Cl 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 26. (0.00375) RY*( 4)Cl 1 s( 0.00%)p 1.00( 0.89%)d99.99( 99.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0079 0.0942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.49%)d 0.02( 1.51%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0640 0.9904 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1229 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.44%)p 0.80( 13.87%)d 3.94( 68.70%) 0.0000 0.0000 0.0092 0.4061 0.0967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0035 -0.3724 0.0000 0.0000 0.0000 -0.5814 0.5907 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.12%)d 0.01( 0.88%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0334 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0939 0.0000 0.0000 0.0000 30. (0.00015) RY*( 8)Cl 1 s( 50.18%)p 0.59( 29.62%)d 0.40( 20.20%) 0.0000 0.0000 0.0094 0.7050 0.0684 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0552 0.5414 0.0000 0.0000 0.0000 -0.2334 -0.3841 31. (0.00000) RY*( 9)Cl 1 s( 99.36%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00077) RY*( 1) F 2 s( 0.00%)p 1.00( 78.01%)d 0.28( 21.99%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8832 0.0000 0.0000 0.0000 0.0000 0.4689 0.0000 0.0000 33. (0.00034) RY*( 2) F 2 s( 66.59%)p 0.41( 27.23%)d 0.09( 6.18%) 0.0000 -0.0013 0.8149 0.0419 0.0000 0.0000 0.0000 0.0000 -0.0018 0.5219 0.0000 0.0000 0.0000 0.2485 0.0014 34. (0.00032) RY*( 3) F 2 s( 0.00%)p 1.00( 13.51%)d 6.40( 86.49%) 0.0000 0.0000 0.0000 0.0000 -0.0239 -0.3668 0.0000 0.0000 0.0000 0.0000 0.0000 0.9300 0.0000 0.0000 0.0000 35. (0.00008) RY*( 4) F 2 s( 0.00%)p 1.00( 22.07%)d 3.53( 77.93%) 36. (0.00003) RY*( 5) F 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 37. (0.00004) RY*( 6) F 2 s( 5.63%)p 0.16( 0.90%)d16.61( 93.47%) 38. (0.00002) RY*( 7) F 2 s( 10.98%)p 1.26( 13.87%)d 6.84( 75.15%) 39. (0.00000) RY*( 8) F 2 s( 31.17%)p 1.85( 57.60%)d 0.36( 11.23%) 40. (0.00000) RY*( 9) F 2 s( 0.00%)p 1.00( 86.55%)d 0.16( 13.45%) 41. (0.00000) RY*(10) F 2 s( 85.65%)p 0.01( 0.55%)d 0.16( 13.80%) 42. (0.00063) RY*( 1) F 3 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0000 0.0000 -0.0023 -0.3931 0.0071 -0.0900 0.0000 0.0000 0.2761 0.2479 0.1786 43. (0.00021) RY*( 2) F 3 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0000 0.0000 0.0045 -0.2109 -0.0068 0.8664 0.0000 0.0000 -0.3588 0.0525 -0.1800 44. (0.00020) RY*( 3) F 3 s( 0.00%)p 1.00( 14.26%)d 6.02( 85.74%) 0.0000 0.0000 0.0000 0.0000 0.0207 0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 -0.0859 0.0000 0.0000 0.0000 45. (0.00007) RY*( 4) F 3 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 46. (0.00004) RY*( 5) F 3 s( 8.50%)p 4.12( 35.05%)d 6.64( 56.45%) 47. (0.00004) RY*( 6) F 3 s( 7.71%)p 1.07( 8.28%)d10.89( 84.01%) 48. (0.00001) RY*( 7) F 3 s( 0.00%)p 1.00( 1.61%)d61.03( 98.39%) 49. (0.00002) RY*( 8) F 3 s( 66.06%)p 0.05( 3.33%)d 0.46( 30.61%) 50. (0.00000) RY*( 9) F 3 s( 44.09%)p 1.19( 52.60%)d 0.07( 3.31%) 51. (0.00000) RY*(10) F 3 s( 2.77%)p 1.85( 5.14%)d33.21( 92.09%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.96%) 0.0000 0.0013 0.8168 0.0243 0.0000 0.0000 0.0023 0.3931 0.0071 -0.0900 0.0000 0.0000 -0.2761 0.2479 0.1786 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.41( 79.51%)d 4.00( 16.39%) 0.0000 -0.0017 0.1343 0.1514 0.0000 0.0000 -0.0045 0.2109 -0.0068 0.8664 0.0000 0.0000 0.3588 0.0525 -0.1800 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.26%)d 6.02( 85.74%) 0.0000 0.0000 0.0000 0.0000 -0.0207 -0.3770 0.0000 0.0000 0.0000 0.0000 0.9220 0.0859 0.0000 0.0000 0.0000 55. (0.00007) RY*( 4) F 4 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 56. (0.00004) RY*( 5) F 4 s( 8.50%)p 4.12( 35.05%)d 6.64( 56.45%) 57. (0.00004) RY*( 6) F 4 s( 7.71%)p 1.07( 8.28%)d10.89( 84.01%) 58. (0.00001) RY*( 7) F 4 s( 0.00%)p 1.00( 1.61%)d61.03( 98.39%) 59. (0.00002) RY*( 8) F 4 s( 66.06%)p 0.05( 3.33%)d 0.46( 30.61%) 60. (0.00000) RY*( 9) F 4 s( 44.09%)p 1.19( 52.60%)d 0.07( 3.31%) 61. (0.00000) RY*(10) F 4 s( 2.77%)p 1.85( 5.14%)d33.21( 92.09%) 62. (0.14926) BD*( 1)Cl 1 - F 2 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.06%)d 2.15( 14.98%) 0.0000 0.0000 0.2594 0.0481 -0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.8683 0.1635 0.0000 0.0000 0.0000 0.2378 0.3053 ( 31.92%) -0.5650* F 2 s( 7.14%)p12.98( 92.67%)d 0.03( 0.19%) 0.0000 0.2672 0.0016 -0.0017 0.0000 0.0000 0.0000 0.0000 0.9627 0.0013 0.0000 0.0000 0.0000 0.0004 0.0432 63. (0.18174) BD*( 1)Cl 1 - F 3 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 -0.1046 0.2388 -0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 0.2660 0.1727 0.0000 0.0000 0.0187 0.4368 0.3750 ( 20.01%) -0.4473* F 3 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 -0.2741 -0.0089 0.0014 0.0000 0.0000 0.9603 0.0036 0.0353 -0.0016 0.0000 0.0000 -0.0007 0.0313 0.0183 64. (0.18174) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8944*Cl 1 s( 6.80%)p 8.83( 60.02%)d 4.88( 33.18%) 0.0000 0.0000 0.1046 -0.2388 0.0018 0.0000 0.0000 0.0000 0.0000 -0.7052 0.0479 0.0000 -0.2660 -0.1727 0.0000 0.0000 0.0187 -0.4368 -0.3750 ( 20.01%) -0.4473* F 4 s( 7.52%)p12.28( 92.35%)d 0.02( 0.13%) 0.0000 0.2741 0.0089 -0.0014 0.0000 0.0000 0.9603 0.0036 -0.0353 0.0016 0.0000 0.0000 -0.0007 -0.0313 -0.0183 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 ======================================================================================== 2. BD ( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.1 92.0 270.0 4.9 3. BD ( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.1 92.0 90.0 4.9 12. LP ( 1)Cl 1 -- -- 90.0 0.0 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 0.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 0.0 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.3 90.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 0.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 0.3 270.0 -- -- -- -- 63. BD*( 1)Cl 1 - F 3 92.9 90.0 56.3 270.0 149.1 92.0 270.0 4.9 64. BD*( 1)Cl 1 - F 4 92.9 270.0 56.3 90.0 149.1 92.0 90.0 4.9 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 3.20 0.73 0.044 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 44.87 0.90 0.183 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 44.87 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 2. BD ( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.69 2.74 0.040 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 6.87 0.73 0.064 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 86.67 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 2.97 1.08 0.053 3. BD ( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.69 2.74 0.040 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 32.22 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 86.67 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.87 0.73 0.064 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.47 24.72 0.178 11. CR ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.47 24.72 0.178 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.06 0.90 0.029 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.24 1.40 0.039 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 2.70 0.63 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.70 0.63 0.038 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 18. LP ( 2) F 3 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 5.41 1.31 0.079 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 4.10 0.41 0.038 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 2.38 0.58 0.034 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 2.22 0.43 0.098 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 48.74 0.17 0.198 62. BD*( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 48.74 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 63. BD*( 1)Cl 1 - F 3 / 47. RY*( 6) F 3 1.08 2.00 0.137 63. BD*( 1)Cl 1 - F 3 / 52. RY*( 1) F 4 0.74 1.52 0.099 63. BD*( 1)Cl 1 - F 3 / 57. RY*( 6) F 4 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 64. BD*( 1)Cl 1 - F 4 / 30. RY*( 8)Cl 1 7.67 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 47. RY*( 6) F 3 0.55 2.00 0.098 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.08 2.00 0.137 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.90751 -0.73326 63(g),64(g),62(g),30(g) 2. BD ( 1)Cl 1 - F 3 1.85710 -0.56987 64(g),62(g),63(g),30(g) 57(v) 3. BD ( 1)Cl 1 - F 4 1.85710 -0.56987 63(g),62(g),64(g),30(g) 47(v) 4. CR ( 1)Cl 1 2.00000 -100.75572 5. CR ( 2)Cl 1 1.99998 -10.65321 6. CR ( 3)Cl 1 2.00000 -7.43018 7. CR ( 4)Cl 1 1.99998 -7.44715 8. CR ( 5)Cl 1 1.99998 -7.44581 9. CR ( 1) F 2 1.99998 -24.62901 63(v),64(v) 10. CR ( 1) F 3 1.99999 -24.56099 64(v) 11. CR ( 1) F 4 1.99999 -24.56099 63(v) 12. LP ( 1)Cl 1 1.99930 -0.44535 13. LP ( 2)Cl 1 1.99924 -0.90491 62(g) 14. LP ( 1) F 2 1.99938 -1.23971 63(v),64(v) 15. LP ( 2) F 2 1.99622 -0.46721 26(v) 16. LP ( 3) F 2 1.97235 -0.46475 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99937 -1.14690 64(v),27(v) 18. LP ( 2) F 3 1.99633 -0.40015 25(v) 19. LP ( 3) F 3 1.93557 -0.41605 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14690 63(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40015 25(v) 22. LP ( 3) F 4 1.93557 -0.41605 62(v),63(v),23(v) 23. RY*( 1)Cl 1 0.01128 0.70253 24. RY*( 2)Cl 1 0.00813 0.42648 25. RY*( 3)Cl 1 0.00687 0.72588 26. RY*( 4)Cl 1 0.00375 0.70984 27. RY*( 5)Cl 1 0.00167 0.51645 28. RY*( 6)Cl 1 0.00045 0.83126 29. RY*( 7)Cl 1 0.00030 0.39395 30. RY*( 8)Cl 1 0.00015 0.51501 31. RY*( 9)Cl 1 0.00000 4.12440 32. RY*( 1) F 2 0.00077 1.45599 33. RY*( 2) F 2 0.00034 1.86123 34. RY*( 3) F 2 0.00032 1.70304 35. RY*( 4) F 2 0.00008 1.64155 36. RY*( 5) F 2 0.00003 1.78856 37. RY*( 6) F 2 0.00004 2.00093 38. RY*( 7) F 2 0.00002 1.87179 39. RY*( 8) F 2 0.00000 1.57623 40. RY*( 9) F 2 0.00000 1.31729 41. RY*( 10) F 2 0.00000 3.33247 42. RY*( 1) F 3 0.00063 1.68633 43. RY*( 2) F 3 0.00021 1.48731 44. RY*( 3) F 3 0.00020 1.74579 45. RY*( 4) F 3 0.00007 1.35836 46. RY*( 5) F 3 0.00004 1.70568 47. RY*( 6) F 3 0.00004 2.16686 48. RY*( 7) F 3 0.00001 1.83090 49. RY*( 8) F 3 0.00002 2.54004 50. RY*( 9) F 3 0.00000 2.54186 51. RY*( 10) F 3 0.00000 1.83922 52. RY*( 1) F 4 0.00063 1.68633 53. RY*( 2) F 4 0.00021 1.48731 54. RY*( 3) F 4 0.00020 1.74579 55. RY*( 4) F 4 0.00007 1.35836 56. RY*( 5) F 4 0.00004 1.70568 57. RY*( 6) F 4 0.00004 2.16686 58. RY*( 7) F 4 0.00001 1.83090 59. RY*( 8) F 4 0.00002 2.54004 60. RY*( 9) F 4 0.00000 2.54186 61. RY*( 10) F 4 0.00000 1.83922 62. BD*( 1)Cl 1 - F 2 0.14926 -0.00282 63(g),64(g),30(g),24(g) 63. BD*( 1)Cl 1 - F 3 0.18174 0.16342 62(g),30(g),47(g),52(v) 24(g),57(v) 64. BD*( 1)Cl 1 - F 4 0.18174 0.16342 62(g),30(g),57(g),42(v) 24(g),47(v) ------------------------------- Total Lewis 43.45064 ( 98.7515%) Valence non-Lewis 0.51274 ( 1.1653%) Rydberg non-Lewis 0.03661 ( 0.0832%) ------------------------------- Total unit 1 44.00000 (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 --- -1.0212 0.0029 0.0049 0.0051 6.6594 9.0218 Low frequencies --- 304.7887 309.0711 401.0601 Diagonal vibrational polarizability: 5.0966584 17.7711542 6.0531629 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 2 3 A1 B1 B2 Frequencies -- 304.7887 309.0710 401.0601 Red. masses -- 21.4773 24.5130 19.3608 Frc consts -- 1.1755 1.3796 1.8348 IR Inten -- 13.5036 18.0913 0.9480 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 0.39 0.59 0.00 0.00 0.00 -0.15 0.00 2 9 0.00 0.00 0.42 0.06 0.00 0.00 0.00 0.77 0.00 3 9 0.00 -0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 -0.36 4 9 0.00 0.08 -0.57 -0.57 0.00 0.00 0.00 -0.25 0.36 4 5 6 A1 A1 B2 Frequencies -- 540.7814 735.8471 752.2585 Red. masses -- 19.0522 22.7471 25.3122 Frc consts -- 3.2828 7.2569 8.4395 IR Inten -- 2.7357 38.0188 370.3594 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.00 -0.06 0.00 0.00 0.48 0.00 0.63 0.00 2 9 0.00 0.00 0.22 0.00 0.00 -0.84 0.00 -0.07 0.00 3 9 0.00 0.69 -0.06 0.00 0.17 -0.03 0.00 -0.54 0.06 4 9 0.00 -0.69 -0.06 0.00 -0.17 -0.03 0.00 -0.54 -0.06 ------------------- - 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 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 91.96406 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 139.41043 404.45008 543.86051 X 0.00000 0.00000 1.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.62129 0.21415 0.15926 Rotational constants (GHZ): 12.94553 4.46221 3.31839 Zero-point vibrational energy 18206.0 (Joules/Mol) 4.35134 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.52 444.68 577.04 778.06 1058.72 (Kelvin) 1082.33 Zero-point correction= 0.006934 (Hartree/Particle) Thermal correction to Energy= 0.011286 Thermal correction to Enthalpy= 0.012231 Thermal correction to Gibbs Free Energy= -0.019992 Sum of electronic and zero-point Energies= -759.458383 Sum of electronic and thermal Energies= -759.454031 Sum of electronic and thermal Enthalpies= -759.453086 Sum of electronic and thermal Free Energies= -759.485309 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.082 13.405 67.819 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 23.554 Vibrational 5.305 7.444 4.796 Vibration 1 0.696 1.665 1.390 Vibration 2 0.698 1.656 1.367 Vibration 3 0.767 1.468 0.959 Vibration 4 0.896 1.160 0.564 Q Log10(Q) Ln(Q) Total Bot 0.156952D+10 9.195766 21.174034 Total V=0 0.242838D+13 12.385317 28.518246 Vib (Bot) 0.144459D-02 -2.840256 -6.539932 Vib (Bot) 1 0.622271D+00 -0.206021 -0.474380 Vib (Bot) 2 0.612140D+00 -0.213149 -0.490794 Vib (Bot) 3 0.444068D+00 -0.352550 -0.811777 Vib (Bot) 4 0.292758D+00 -0.533492 -1.228410 Vib (V=0) 0.223509D+01 0.349294 0.804280 Vib (V=0) 1 0.129826D+01 0.113362 0.261026 Vib (V=0) 2 0.129039D+01 0.110721 0.254944 Vib (V=0) 3 0.116873D+01 0.067713 0.155916 Vib (V=0) 4 0.107940D+01 0.033183 0.076407 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.313430D+05 4.496140 10.352746 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000038000 0.000000000 0.000000000 2 9 -0.000049796 0.000000000 0.000000000 3 9 0.000005898 0.000000000 0.000040623 4 9 0.000005898 0.000000000 -0.000040623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049796 RMS 0.000024654 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000049796 RMS 0.000027772 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 R2 R3 A1 A2 R1 0.25022 R2 0.01633 0.20624 R3 0.01633 0.01168 0.20624 A1 0.01152 0.01135 -0.01598 0.19224 A2 0.01152 -0.01598 0.01135 -0.14537 0.19224 A3 0.02304 -0.00463 -0.00463 0.04687 0.04687 A4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 A4 D1 A3 0.09373 A4 0.00000 0.07633 D1 0.00000 0.05682 0.04230 ITU= 0 Eigenvalues --- 0.11863 0.13165 0.18952 0.21101 0.26609 Eigenvalues --- 0.34265 Angle between quadratic step and forces= 11.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013351 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.31D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.12074 -0.00005 0.00000 -0.00016 -0.00016 3.12058 R2 3.26663 -0.00004 0.00000 -0.00018 -0.00018 3.26645 R3 3.26663 -0.00004 0.00000 -0.00018 -0.00018 3.26645 A1 1.52089 -0.00001 0.00000 -0.00005 -0.00005 1.52083 A2 1.52089 -0.00001 0.00000 -0.00005 -0.00005 1.52083 A3 3.04177 -0.00002 0.00000 -0.00011 -0.00011 3.04166 A4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.250234D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.6514 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7286 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7286 -DE/DX = 0.0 ! ! A1 A(2,1,3) 87.1404 -DE/DX = 0.0 ! ! A2 A(2,1,4) 87.1404 -DE/DX = 0.0 ! ! A3 L(3,1,4,2,-1) 174.2807 -DE/DX = 0.0 ! ! A4 L(3,1,4,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-107|Freq|RB3LYP|6-31G(d,p)|Cl1F3|ZM1116|23- Mar-2017|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq||ClF3 T shape optimisation||0,1|Cl,-2.1670364073,0.339805 82,0.|F,-0.5156098039,0.33980582,0.|F,-2.0807964944,0.33980582,-1.7264 740107|F,-2.0807964944,0.33980582,1.7264740107||Version=EM64W-G09RevD. 01|State=1-A1|HF=-759.4653169|RMSD=3.399e-010|RMSF=2.465e-005|ZeroPoin t=0.0069343|Thermal=0.0112864|Dipole=-0.3299409,0.,0.|DipoleDeriv=1.07 60061,0.,0.,0.,0.6243367,0.,0.,0.,2.7460848,-0.5090698,0.,0.,0.,-0.077 2055,0.,0.,0.,-0.2913154,-0.2834682,0.,0.1500518,0.,-0.2735656,0.,-0.0 651837,0.,-1.2273847,-0.2834682,0.,-0.1500518,0.,-0.2735656,0.,0.06518 37,0.,-1.2273847|Polar=18.6488104,0.,10.5982223,0.,0.,32.9840028|PG=C0 2V [C2(F1Cl1),SGV(F2)]|NImag=0||0.29202676,0.,0.06224881,0.,0.,0.41770 915,-0.23071676,0.,0.,0.25022357,0.,0.00343575,0.,0.,0.00023873,0.,0., -0.04852241,0.,0.,0.06934768,-0.03065500,0.,0.03246875,-0.00975341,0., -0.03264081,0.03580885,0.,-0.03284228,0.,0.,-0.00183724,0.,0.,0.017355 70,0.02996497,0.,-0.18459337,-0.01684194,0.,-0.01041263,-0.00647548,0. ,0.20603185,-0.03065500,0.,-0.03246875,-0.00975341,0.,0.03264081,0.004 59956,0.,-0.00664755,0.03580885,0.,-0.03284228,0.,0.,-0.00183724,0.,0. ,0.01732382,0.,0.,0.01735570,-0.02996497,0.,-0.18459337,0.01684194,0., -0.01041263,0.00664755,0.,-0.01102585,0.00647548,0.,0.20603185||-0.000 03800,0.,0.,0.00004980,0.,0.,-0.00000590,0.,-0.00004062,-0.00000590,0. ,0.00004062|||@ IF IT'S NOT TRUE, IT'S WELL INVENTED -- DANTE Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 23 10:34:38 2017.