Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1864. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Feb-2018 ****************************************** %chk=H:\Uni Files\Full Nbo.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.08359 0.13932 0. F 0.29859 1.49898 0. F 1.08359 0.13932 1.57 F 2.65359 0.13932 0. 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) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 90.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 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 1.083591 0.139319 0.000000 2 9 0 0.298591 1.498979 0.000000 3 9 0 1.083591 0.139319 1.570000 4 9 0 2.653591 0.139319 0.000000 --------------------------------------------------------------------- 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 2.719320 2.220315 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.321136 0.321136 0.000000 2 9 0 0.321136 -0.463864 1.359660 3 9 0 -1.248864 0.321136 0.000000 4 9 0 0.321136 -0.463864 -1.359660 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9297711 6.2776712 4.5579486 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 209.0811742042 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= 4.22D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 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 (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.320457475 A.U. after 13 cycles NFock= 13 Conv=0.71D-08 -V/T= 2.0032 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.77500 -24.74128 -24.72451 -24.72451 -9.66663 Alpha occ. eigenvalues -- -7.43495 -7.42694 -7.41347 -1.32788 -1.23339 Alpha occ. eigenvalues -- -1.21586 -0.85851 -0.62151 -0.60123 -0.57818 Alpha occ. eigenvalues -- -0.48778 -0.45996 -0.44655 -0.43137 -0.41258 Alpha occ. eigenvalues -- -0.41041 -0.20510 Alpha virt. eigenvalues -- -0.05816 -0.05791 0.31193 0.35410 0.36477 Alpha virt. eigenvalues -- 0.38854 0.62432 0.66648 0.70959 0.85159 Alpha virt. eigenvalues -- 0.89380 1.11537 1.12887 1.13817 1.14670 Alpha virt. eigenvalues -- 1.20188 1.23868 1.25907 1.33308 1.34116 Alpha virt. eigenvalues -- 1.51621 1.52273 1.71135 1.76624 1.78149 Alpha virt. eigenvalues -- 1.78704 1.81450 1.84093 1.85375 1.91759 Alpha virt. eigenvalues -- 1.95368 1.99531 2.00778 2.04456 2.14227 Alpha virt. eigenvalues -- 2.47694 2.69261 2.77680 3.85250 3.86663 Alpha virt. eigenvalues -- 4.34551 4.39189 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.77500 -24.74128 -24.72451 -24.72451 -9.66663 1 1 Cl 1S 0.99601 0.00000 0.00000 0.00000 -0.28475 2 2S 0.01515 0.00002 0.00000 0.00004 1.02267 3 2PX -0.00010 0.00013 0.00000 0.00000 -0.01749 4 2PY -0.00003 0.00000 0.00000 0.00008 -0.00647 5 2PZ 0.00000 0.00000 -0.00017 0.00000 0.00000 6 3S -0.02109 -0.00038 0.00000 -0.00045 0.06920 7 3PX 0.00000 -0.00045 0.00000 0.00000 -0.00251 8 3PY -0.00004 -0.00001 0.00000 -0.00028 -0.00154 9 3PZ 0.00000 0.00000 0.00058 0.00000 0.00000 10 4S 0.00144 -0.00099 0.00000 -0.00173 -0.01033 11 4PX 0.00004 0.00057 0.00000 0.00028 0.00060 12 4PY 0.00004 0.00013 0.00000 0.00070 0.00024 13 4PZ 0.00000 0.00000 -0.00068 0.00000 0.00000 14 5XX 0.00766 0.00078 0.00000 0.00020 -0.01444 15 5YY 0.00765 0.00016 0.00000 0.00043 -0.01528 16 5ZZ 0.00770 0.00013 0.00000 0.00084 -0.01349 17 5XY 0.00000 0.00003 0.00000 0.00001 0.00037 18 5XZ 0.00000 0.00000 -0.00004 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.00047 0.00000 0.00000 20 2 F 1S 0.00001 -0.00006 0.70213 0.70212 -0.00008 21 2S 0.00010 -0.00007 0.01386 0.01372 -0.00012 22 2PX 0.00000 -0.00002 -0.00006 -0.00006 0.00001 23 2PY 0.00001 0.00000 0.00024 0.00028 0.00006 24 2PZ -0.00002 0.00001 -0.00031 -0.00029 -0.00003 25 3S -0.00007 0.00041 0.01091 0.01144 0.00058 26 3PX -0.00001 0.00010 0.00000 -0.00002 -0.00002 27 3PY -0.00001 0.00000 -0.00004 -0.00011 -0.00086 28 3PZ -0.00001 -0.00006 0.00014 -0.00012 0.00135 29 4XX 0.00008 -0.00016 -0.00574 -0.00579 0.00003 30 4YY 0.00002 -0.00006 -0.00577 -0.00588 -0.00031 31 4ZZ -0.00007 -0.00007 -0.00592 -0.00590 -0.00079 32 4XY 0.00000 0.00005 0.00000 0.00000 0.00004 33 4XZ 0.00000 -0.00008 0.00000 0.00000 -0.00008 34 4YZ 0.00011 0.00003 0.00011 0.00011 0.00058 35 3 F 1S 0.00001 0.99297 0.00000 0.00001 -0.00010 36 2S 0.00008 0.01958 0.00000 -0.00020 -0.00023 37 2PX 0.00002 0.00061 0.00000 -0.00002 0.00006 38 2PY 0.00000 -0.00008 0.00000 0.00000 -0.00001 39 2PZ 0.00000 0.00000 0.00002 0.00000 0.00000 40 3S 0.00000 0.01549 0.00000 0.00094 0.00097 41 3PX 0.00004 -0.00015 0.00000 0.00014 -0.00174 42 3PY -0.00001 0.00000 0.00000 0.00002 0.00002 43 3PZ 0.00000 0.00000 -0.00012 0.00000 0.00000 44 4XX -0.00013 -0.00838 0.00000 -0.00019 -0.00134 45 4YY 0.00006 -0.00809 0.00000 -0.00016 -0.00006 46 4ZZ 0.00006 -0.00809 0.00000 -0.00025 -0.00005 47 4XY 0.00000 0.00000 0.00000 0.00006 0.00008 48 4XZ 0.00000 0.00000 -0.00012 0.00000 0.00000 49 4YZ 0.00000 0.00000 0.00008 0.00000 0.00000 50 4 F 1S 0.00001 -0.00006 -0.70213 0.70212 -0.00008 51 2S 0.00010 -0.00007 -0.01386 0.01372 -0.00012 52 2PX 0.00000 -0.00002 0.00006 -0.00006 0.00001 53 2PY 0.00001 0.00000 -0.00024 0.00028 0.00006 54 2PZ 0.00002 -0.00001 -0.00031 0.00029 0.00003 55 3S -0.00007 0.00041 -0.01091 0.01144 0.00058 56 3PX -0.00001 0.00010 0.00000 -0.00002 -0.00002 57 3PY -0.00001 0.00000 0.00004 -0.00011 -0.00086 58 3PZ 0.00001 0.00006 0.00014 0.00012 -0.00135 59 4XX 0.00008 -0.00016 0.00574 -0.00579 0.00003 60 4YY 0.00002 -0.00006 0.00577 -0.00588 -0.00031 61 4ZZ -0.00007 -0.00007 0.00592 -0.00590 -0.00079 62 4XY 0.00000 0.00005 0.00000 0.00000 0.00004 63 4XZ 0.00000 0.00008 0.00000 0.00000 0.00008 64 4YZ -0.00011 -0.00003 0.00011 -0.00011 -0.00058 6 7 8 9 10 O O O O O Eigenvalues -- -7.43495 -7.42694 -7.41347 -1.32788 -1.23339 1 1 Cl 1S 0.00000 -0.00544 0.00128 0.04014 0.00000 2 2S 0.00000 0.02016 -0.00471 -0.17707 0.00000 3 2PX 0.00000 0.82163 -0.55347 0.04447 0.00000 4 2PY 0.00000 0.55348 0.82237 0.02755 0.00000 5 2PZ 0.99033 0.00000 0.00000 0.00000 -0.07845 6 3S 0.00000 -0.00031 0.00085 0.34858 0.00000 7 3PX 0.00000 0.02512 -0.01629 -0.09654 0.00000 8 3PY 0.00000 0.01588 0.02295 -0.05760 0.00000 9 3PZ 0.03185 0.00000 0.00000 0.00000 0.16614 10 4S 0.00000 -0.00481 -0.00066 0.02740 0.00000 11 4PX 0.00000 -0.00386 0.00329 0.01052 0.00000 12 4PY 0.00000 -0.00281 -0.00496 0.01031 0.00000 13 4PZ -0.00586 0.00000 0.00000 0.00000 -0.00128 14 5XX 0.00000 -0.00274 0.00252 0.00702 0.00000 15 5YY 0.00000 0.00090 -0.00177 -0.01829 0.00000 16 5ZZ 0.00000 0.00083 -0.00200 0.00792 0.00000 17 5XY 0.00000 -0.00125 -0.00080 0.00682 0.00000 18 5XZ -0.00140 0.00000 0.00000 0.00000 -0.00698 19 5YZ -0.00288 0.00000 0.00000 0.00000 -0.03899 20 2 F 1S -0.00001 -0.00013 -0.00006 -0.09540 -0.15855 21 2S 0.00078 -0.00086 -0.00065 0.20822 0.35542 22 2PX -0.00002 -0.00001 0.00005 -0.00787 -0.00383 23 2PY 0.00011 0.00000 -0.00006 0.03021 0.03597 24 2PZ -0.00018 0.00011 0.00014 -0.05032 -0.05267 25 3S -0.00190 0.00306 0.00176 0.20036 0.33610 26 3PX 0.00008 -0.00017 -0.00008 -0.00602 -0.00398 27 3PY -0.00200 0.00048 0.00084 0.01789 0.02285 28 3PZ 0.00332 -0.00132 -0.00167 -0.03246 -0.03061 29 4XX 0.00069 -0.00072 -0.00057 0.00090 0.00527 30 4YY -0.00018 -0.00078 -0.00068 0.00560 0.01153 31 4ZZ -0.00107 0.00003 0.00067 0.01315 0.01678 32 4XY 0.00007 -0.00032 0.00017 -0.00051 -0.00055 33 4XZ -0.00009 0.00060 -0.00028 0.00188 0.00246 34 4YZ 0.00149 0.00001 -0.00032 -0.00844 -0.00962 35 3 F 1S 0.00000 -0.00018 0.00003 -0.13586 0.00000 36 2S 0.00000 -0.00186 0.00069 0.29973 0.00000 37 2PX 0.00000 -0.00030 0.00019 0.08093 0.00000 38 2PY 0.00000 0.00001 0.00000 -0.00657 0.00000 39 2PZ -0.00003 0.00000 0.00000 0.00000 0.01358 40 3S 0.00000 0.00573 -0.00162 0.28307 0.00000 41 3PX 0.00000 0.00453 -0.00261 0.04851 0.00000 42 3PY 0.00000 -0.00016 -0.00008 -0.00563 0.00000 43 3PZ -0.00013 0.00000 0.00000 0.00000 0.00784 44 4XX 0.00000 0.00130 -0.00119 0.02460 0.00000 45 4YY 0.00000 -0.00138 0.00064 0.00234 0.00000 46 4ZZ 0.00000 -0.00147 0.00059 0.00320 0.00000 47 4XY 0.00000 -0.00051 -0.00063 -0.00226 0.00000 48 4XZ -0.00092 0.00000 0.00000 0.00000 0.00101 49 4YZ -0.00009 0.00000 0.00000 0.00000 -0.00076 50 4 F 1S 0.00001 -0.00013 -0.00006 -0.09540 0.15855 51 2S -0.00078 -0.00086 -0.00065 0.20822 -0.35542 52 2PX 0.00002 -0.00001 0.00005 -0.00787 0.00383 53 2PY -0.00011 0.00000 -0.00006 0.03021 -0.03597 54 2PZ -0.00018 -0.00011 -0.00014 0.05032 -0.05267 55 3S 0.00190 0.00306 0.00176 0.20036 -0.33610 56 3PX -0.00008 -0.00017 -0.00008 -0.00602 0.00398 57 3PY 0.00200 0.00048 0.00084 0.01789 -0.02285 58 3PZ 0.00332 0.00132 0.00167 0.03246 -0.03061 59 4XX -0.00069 -0.00072 -0.00057 0.00090 -0.00527 60 4YY 0.00018 -0.00078 -0.00068 0.00560 -0.01153 61 4ZZ 0.00107 0.00003 0.00067 0.01315 -0.01678 62 4XY -0.00007 -0.00032 0.00017 -0.00051 0.00055 63 4XZ -0.00009 -0.00060 0.00028 -0.00188 0.00246 64 4YZ 0.00149 -0.00001 0.00032 0.00844 -0.00962 11 12 13 14 15 O O O O O Eigenvalues -- -1.21586 -0.85851 -0.62151 -0.60123 -0.57818 1 1 Cl 1S -0.00712 0.07127 0.00000 0.01152 0.01274 2 2S 0.03162 -0.31124 0.00000 -0.05361 -0.05943 3 2PX 0.04627 0.00857 0.00000 -0.18153 -0.03720 4 2PY -0.02987 -0.00900 0.00000 0.03255 -0.19391 5 2PZ 0.00000 0.00000 -0.18448 0.00000 0.00000 6 3S -0.06307 0.70368 0.00000 0.11177 0.12441 7 3PX -0.09642 -0.03005 0.00000 0.46004 0.09381 8 3PY 0.06197 0.01741 0.00000 -0.08264 0.49497 9 3PZ 0.00000 0.00000 0.46854 0.00000 0.00000 10 4S -0.00718 0.17202 0.00000 0.08554 0.10974 11 4PX -0.00004 0.01787 0.00000 0.09250 0.02825 12 4PY -0.00273 0.02503 0.00000 -0.01139 0.15877 13 4PZ 0.00000 0.00000 0.07189 0.00000 0.00000 14 5XX 0.04745 -0.00746 0.00000 -0.06607 0.00378 15 5YY -0.00875 -0.00998 0.00000 0.01867 -0.02803 16 5ZZ -0.03545 -0.00436 0.00000 0.03122 0.00711 17 5XY -0.00076 0.00524 0.00000 -0.01264 -0.04231 18 5XZ 0.00000 0.00000 -0.03192 0.00000 0.00000 19 5YZ 0.00000 0.00000 -0.03735 0.00000 0.00000 20 2 F 1S 0.11142 0.08174 0.05715 0.01808 -0.02182 21 2S -0.24741 -0.18022 -0.11232 -0.03411 0.03676 22 2PX -0.00538 0.00313 -0.02509 0.14364 0.07182 23 2PY -0.02069 0.06362 0.21049 0.04522 0.08130 24 2PZ 0.03438 -0.10654 -0.25521 -0.11002 0.23077 25 3S -0.24420 -0.23437 -0.21632 -0.07419 0.09931 26 3PX -0.00195 0.00168 -0.02294 0.09141 0.05318 27 3PY -0.01472 0.03125 0.13019 0.02592 0.05974 28 3PZ 0.02513 -0.05710 -0.14747 -0.06546 0.14569 29 4XX -0.00120 -0.00246 0.00387 0.00062 -0.00486 30 4YY -0.00634 0.00115 0.01339 0.00286 0.00428 31 4ZZ -0.01218 0.00626 0.01386 0.00808 -0.02221 32 4XY -0.00002 -0.00005 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-0.00005 0.00000 0.00000 58 3PZ 0.00027 -0.00012 0.00001 0.00003 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00041 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00048 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00054 62 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 63 4XZ 0.00000 0.00001 0.00001 0.00000 0.00000 64 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 2S 0.56456 52 2PX 0.00000 0.87904 53 2PY 0.00000 0.00000 0.77350 54 2PZ 0.00000 0.00000 0.00000 0.74663 55 3S 0.45687 0.00000 0.00000 0.00000 0.71480 56 3PX 0.00000 0.31082 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.27199 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.25842 0.00000 59 4XX 0.00185 0.00000 0.00000 0.00000 -0.00082 60 4YY 0.00502 0.00000 0.00000 0.00000 0.00395 61 4ZZ 0.00722 0.00000 0.00000 0.00000 0.00453 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 0.44227 57 3PY 0.00000 0.38528 58 3PZ 0.00000 0.00000 0.36499 59 4XX 0.00000 0.00000 0.00000 0.00070 60 4YY 0.00000 0.00000 0.00000 0.00016 0.00242 61 4ZZ 0.00000 0.00000 0.00000 0.00027 0.00025 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 0.00418 62 4XY 0.00000 0.00058 63 4XZ 0.00000 0.00000 0.00130 64 4YZ 0.00000 0.00000 0.00000 0.00160 Gross orbital populations: 1 1 1 Cl 1S 1.99868 2 2S 1.98895 3 2PX 1.98957 4 2PY 1.99286 5 2PZ 1.98611 6 3S 1.55866 7 3PX 1.06008 8 3PY 1.36895 9 3PZ 0.71457 10 4S 0.36906 11 4PX 0.31788 12 4PY 0.40756 13 4PZ 0.09600 14 5XX 0.06625 15 5YY -0.00105 16 5ZZ 0.05425 17 5XY 0.02697 18 5XZ 0.04307 19 5YZ 0.05035 20 2 F 1S 1.99332 21 2S 0.96280 22 2PX 1.19169 23 2PY 1.06703 24 2PZ 1.02556 25 3S 0.96713 26 3PX 0.74818 27 3PY 0.69203 28 3PZ 0.59536 29 4XX 0.00573 30 4YY 0.01648 31 4ZZ 0.03154 32 4XY 0.00144 33 4XZ 0.00360 34 4YZ 0.00615 35 3 F 1S 1.99335 36 2S 0.96252 37 2PX 0.89146 38 2PY 1.21731 39 2PZ 1.17432 40 3S 0.95768 41 3PX 0.53249 42 3PY 0.75383 43 3PZ 0.74305 44 4XX 0.04494 45 4YY 0.00583 46 4ZZ 0.00725 47 4XY 0.00610 48 4XZ 0.00463 49 4YZ 0.00040 50 4 F 1S 1.99332 51 2S 0.96280 52 2PX 1.19169 53 2PY 1.06703 54 2PZ 1.02556 55 3S 0.96713 56 3PX 0.74818 57 3PY 0.69203 58 3PZ 0.59536 59 4XX 0.00573 60 4YY 0.01648 61 4ZZ 0.03154 62 4XY 0.00144 63 4XZ 0.00360 64 4YZ 0.00615 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 16.287174 -0.072464 -0.053456 -0.072464 2 F -0.072464 9.418310 -0.044004 0.006183 3 F -0.053456 -0.044004 9.436626 -0.044004 4 F -0.072464 0.006183 -0.044004 9.418310 Mulliken charges: 1 1 Cl 0.911211 2 F -0.308024 3 F -0.295162 4 F -0.308024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.911211 2 F -0.308024 3 F -0.295162 4 F -0.308024 Electronic spatial extent (au): = 264.6662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4333 Y= 1.0834 Z= 0.0000 Tot= 1.1669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.8056 YY= -25.5081 ZZ= -27.5977 XY= 1.1097 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1685 YY= 1.1290 ZZ= -0.9605 XY= 1.1097 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.5955 YYY= -3.0450 ZZZ= 0.0000 XYY= -0.4805 XXY= -0.3653 XXZ= 0.0000 XZZ= -1.2282 YZZ= 0.6722 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.8809 YYYY= -41.2966 ZZZZ= -125.3475 XXXY= 7.1731 XXXZ= 0.0000 YYYX= 6.9877 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -19.0848 XXZZ= -32.8168 YYZZ= -26.3112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5358 N-N= 2.090811742042D+02 E-N=-2.224945728238D+03 KE= 7.569292518339D+02 Symmetry A' KE= 6.085653902466D+02 Symmetry A" KE= 1.483638615873D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.775005 136.909725 2 O -24.741281 37.081712 3 O -24.724509 37.081321 4 O -24.724507 37.080897 5 O -9.666632 21.569471 6 O -7.434946 20.529320 7 O -7.426943 20.547039 8 O -7.413471 20.562021 9 O -1.327882 3.325110 10 O -1.233395 3.747402 11 O -1.215858 3.915868 12 O -0.858514 4.042865 13 O -0.621510 3.170744 14 O -0.601233 3.054993 15 O -0.578185 2.653913 16 O -0.487779 2.987618 17 O -0.459965 3.123806 18 O -0.446548 3.172586 19 O -0.431373 3.356561 20 O -0.412584 3.492940 21 O -0.410405 3.416565 22 O -0.205098 3.642148 23 V -0.058159 3.642236 24 V -0.057913 4.482379 25 V 0.311926 2.025436 26 V 0.354099 2.689283 27 V 0.364770 2.422125 28 V 0.388544 2.374510 29 V 0.624324 3.134863 30 V 0.666482 3.030443 31 V 0.709594 3.013146 32 V 0.851585 3.055890 33 V 0.893805 3.070641 34 V 1.115374 3.933770 35 V 1.128871 4.153169 36 V 1.138175 4.121519 37 V 1.146702 3.903282 38 V 1.201879 4.144300 39 V 1.238678 4.495907 40 V 1.259070 4.212209 41 V 1.333082 4.333840 42 V 1.341162 4.401559 43 V 1.516209 3.155814 44 V 1.522732 3.063126 45 V 1.711355 2.990158 46 V 1.766243 2.873225 47 V 1.781486 2.876890 48 V 1.787043 2.822538 49 V 1.814496 2.922036 50 V 1.840931 2.888603 51 V 1.853748 3.079310 52 V 1.917592 3.230661 53 V 1.953675 3.263354 54 V 1.995309 3.325138 55 V 2.007784 3.626114 56 V 2.044561 3.537457 57 V 2.142268 3.689538 58 V 2.476942 6.436796 59 V 2.692611 5.688706 60 V 2.776798 5.902144 61 V 3.852504 11.246553 62 V 3.866632 11.090751 63 V 4.345515 12.522397 64 V 4.391889 14.113346 Total kinetic energy from orbitals= 7.569292518339D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -99.84536 2 Cl 1 S Cor( 2S) 1.99996 -11.49049 3 Cl 1 S Val( 3S) 1.78936 -0.90272 4 Cl 1 S Ryd( 4S) 0.01941 0.41505 5 Cl 1 S Ryd( 5S) 0.00002 4.23504 6 Cl 1 px Cor( 2p) 1.99998 -7.41931 7 Cl 1 px Val( 3p) 1.29997 -0.35175 8 Cl 1 px Ryd( 4p) 0.02214 0.41797 9 Cl 1 py Cor( 2p) 1.99999 -7.41455 10 Cl 1 py Val( 3p) 1.75289 -0.39434 11 Cl 1 py Ryd( 4p) 0.00918 0.41068 12 Cl 1 pz Cor( 2p) 1.99998 -7.42983 13 Cl 1 pz Val( 3p) 0.71821 -0.31627 14 Cl 1 pz Ryd( 4p) 0.01347 0.44080 15 Cl 1 dxy Ryd( 3d) 0.00980 0.75014 16 Cl 1 dxz Ryd( 3d) 0.01539 0.74302 17 Cl 1 dyz Ryd( 3d) 0.01376 0.88267 18 Cl 1 dx2y2 Ryd( 3d) 0.02191 0.86733 19 Cl 1 dz2 Ryd( 3d) 0.03698 0.84873 20 F 2 S Cor( 1S) 1.99998 -24.57042 21 F 2 S Val( 2S) 1.94427 -1.27615 22 F 2 S Ryd( 3S) 0.00143 1.75334 23 F 2 S Ryd( 4S) 0.00002 3.69171 24 F 2 px Val( 2p) 1.96258 -0.43521 25 F 2 px Ryd( 3p) 0.00034 1.26907 26 F 2 py Val( 2p) 1.80846 -0.43889 27 F 2 py Ryd( 3p) 0.00014 1.34136 28 F 2 pz Val( 2p) 1.70376 -0.44738 29 F 2 pz Ryd( 3p) 0.00034 1.61488 30 F 2 dxy Ryd( 3d) 0.00061 1.82541 31 F 2 dxz Ryd( 3d) 0.00140 1.87849 32 F 2 dyz Ryd( 3d) 0.00191 2.13179 33 F 2 dx2y2 Ryd( 3d) 0.00076 1.85917 34 F 2 dz2 Ryd( 3d) 0.00192 2.06171 35 F 3 S Cor( 1S) 1.99998 -24.59503 36 F 3 S Val( 2S) 1.94695 -1.28342 37 F 3 S Ryd( 3S) 0.00425 1.35140 38 F 3 S Ryd( 4S) 0.00008 3.59025 39 F 3 px Val( 2p) 1.53449 -0.46281 40 F 3 px Ryd( 3p) 0.00132 1.90773 41 F 3 py Val( 2p) 1.98670 -0.45038 42 F 3 py Ryd( 3p) 0.00012 1.24041 43 F 3 pz Val( 2p) 1.94043 -0.44924 44 F 3 pz Ryd( 3p) 0.00034 1.26808 45 F 3 dxy Ryd( 3d) 0.00218 1.87976 46 F 3 dxz Ryd( 3d) 0.00216 1.88726 47 F 3 dyz Ryd( 3d) 0.00007 1.81805 48 F 3 dx2y2 Ryd( 3d) 0.00199 2.20893 49 F 3 dz2 Ryd( 3d) 0.00072 1.93721 50 F 4 S Cor( 1S) 1.99998 -24.57042 51 F 4 S Val( 2S) 1.94427 -1.27615 52 F 4 S Ryd( 3S) 0.00143 1.75334 53 F 4 S Ryd( 4S) 0.00002 3.69171 54 F 4 px Val( 2p) 1.96258 -0.43521 55 F 4 px Ryd( 3p) 0.00034 1.26907 56 F 4 py Val( 2p) 1.80846 -0.43889 57 F 4 py Ryd( 3p) 0.00014 1.34136 58 F 4 pz Val( 2p) 1.70376 -0.44738 59 F 4 pz Ryd( 3p) 0.00034 1.61488 60 F 4 dxy Ryd( 3d) 0.00061 1.82541 61 F 4 dxz Ryd( 3d) 0.00140 1.87849 62 F 4 dyz Ryd( 3d) 0.00191 2.13179 63 F 4 dx2y2 Ryd( 3d) 0.00076 1.85917 64 F 4 dz2 Ryd( 3d) 0.00192 2.06171 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.27761 9.99990 5.56043 0.16206 15.72239 F 2 -0.42791 1.99998 7.41906 0.00887 9.42791 F 3 -0.42179 1.99998 7.40857 0.01323 9.42179 F 4 -0.42791 1.99998 7.41906 0.00887 9.42791 ======================================================================= * Total * 0.00000 15.99985 27.80712 0.19303 44.00000 Natural Population -------------------------------------------------------- Core 15.99985 ( 99.9990% of 16) Valence 27.80712 ( 99.3112% of 28) Natural Minimal Basis 43.80697 ( 99.5613% of 44) Natural Rydberg Basis 0.19303 ( 0.4387% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.79)3p( 3.77)4S( 0.02)3d( 0.10)4p( 0.04) F 2 [core]2S( 1.94)2p( 5.47)3d( 0.01) F 3 [core]2S( 1.95)2p( 5.46)3d( 0.01) F 4 [core]2S( 1.94)2p( 5.47)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 43.44150 0.55850 8 3 0 11 1 3 0.10 2(2) 1.90 43.44150 0.55850 8 3 0 11 1 3 0.10 3(1) 1.80 43.44150 0.55850 8 3 0 11 0 3 0.10 4(2) 1.80 43.44150 0.55850 8 3 0 11 0 3 0.10 5(1) 1.70 43.44150 0.55850 8 3 0 11 0 3 0.10 6(2) 1.70 43.44150 0.55850 8 3 0 11 0 3 0.10 7(1) 1.60 43.44150 0.55850 8 3 0 11 0 3 0.10 8(2) 1.60 43.44150 0.55850 8 3 0 11 0 3 0.10 9(1) 1.50 42.77849 1.22151 8 1 0 13 0 2 0.73 10(2) 1.50 42.77849 1.22151 8 1 0 13 0 2 0.73 11(1) 1.90 43.44150 0.55850 8 3 0 11 1 3 0.10 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure -------------------------------------------------------- Core 15.99985 ( 99.999% of 16) Valence Lewis 27.44165 ( 98.006% of 28) ================== ============================ Total Lewis 43.44150 ( 98.731% of 44) ----------------------------------------------------- Valence non-Lewis 0.48417 ( 1.100% of 44) Rydberg non-Lewis 0.07434 ( 0.169% of 44) ================== ============================ Total non-Lewis 0.55850 ( 1.269% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91101) BD ( 1)Cl 1 - F 2 ( 22.80%) 0.4774*Cl 1 s( 6.31%)p11.76( 74.26%)d 3.08( 19.42%) 0.0000 0.0000 -0.2038 0.1470 -0.0002 0.0000 0.3179 0.2351 0.0000 0.2333 -0.1910 0.0000 -0.6988 0.0844 0.0009 0.0274 0.0622 0.2227 -0.3742 ( 77.20%) 0.8787* F 2 s( 10.99%)p 8.09( 88.85%)d 0.01( 0.16%) 0.0000 -0.3314 -0.0067 0.0022 0.1110 -0.0015 -0.5581 -0.0004 0.7514 -0.0040 0.0052 -0.0093 0.0323 0.0139 -0.0172 2. (1.86291) BD ( 1)Cl 1 - F 3 ( 22.64%) 0.4759*Cl 1 s( 9.97%)p 6.39( 63.76%)d 2.63( 26.26%) 0.0000 0.0000 0.3158 0.0040 0.0013 0.0000 -0.6326 0.3393 0.0000 -0.2994 -0.1807 0.0000 0.0000 0.0000 0.0372 0.0000 0.0000 0.3197 -0.3988 ( 77.36%) 0.8795* F 3 s( 9.96%)p 9.03( 89.86%)d 0.02( 0.18%) 0.0000 0.3155 -0.0002 -0.0008 0.9426 0.0003 -0.1002 0.0004 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0357 -0.0210 3. (1.91101) BD ( 1)Cl 1 - F 4 ( 22.80%) 0.4774*Cl 1 s( 6.31%)p11.76( 74.26%)d 3.08( 19.42%) 0.0000 0.0000 -0.2038 0.1470 -0.0002 0.0000 0.3179 0.2351 0.0000 0.2333 -0.1910 0.0000 0.6988 -0.0844 0.0009 -0.0274 -0.0622 0.2227 -0.3742 ( 77.20%) 0.8787* F 4 s( 10.99%)p 8.09( 88.85%)d 0.01( 0.16%) 0.0000 -0.3314 -0.0067 0.0022 0.1110 -0.0015 -0.5581 -0.0004 -0.7514 0.0040 0.0052 0.0093 -0.0323 0.0139 -0.0172 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. (1.99998) 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. (1.99999) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0001 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 0.0001 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99953) LP ( 1)Cl 1 s( 76.22%)p 0.31( 23.76%)d 0.00( 0.01%) 0.0000 0.0000 0.8726 0.0270 0.0000 0.0000 0.2328 0.0077 0.0000 0.4282 0.0065 0.0000 0.0000 0.0000 -0.0036 0.0000 0.0000 -0.0102 -0.0045 13. (1.99384) LP ( 2)Cl 1 s( 5.27%)p17.86( 94.21%)d 0.10( 0.52%) 0.0000 0.0000 0.2295 -0.0089 -0.0007 0.0000 0.5749 0.0514 0.0000 -0.7798 -0.0283 0.0000 0.0000 0.0000 0.0224 0.0000 0.0000 0.0334 -0.0596 14. (1.99884) LP ( 1) F 2 s( 87.82%)p 0.14( 12.18%)d 0.00( 0.00%) 0.0000 0.9371 -0.0023 0.0004 -0.0622 0.0001 -0.2460 0.0011 0.2396 -0.0036 -0.0005 0.0028 0.0029 0.0016 0.0005 15. (1.99337) LP ( 2) F 2 s( 0.24%)p99.99( 99.68%)d 0.31( 0.07%) 0.0000 0.0491 0.0030 0.0000 0.8122 0.0009 -0.4146 -0.0005 -0.4064 0.0013 0.0136 -0.0180 0.0042 0.0042 0.0142 16. (1.92196) LP ( 3) F 2 s( 0.95%)p99.99( 98.95%)d 0.11( 0.10%) -0.0001 0.0973 -0.0040 0.0014 0.5685 0.0000 0.6744 0.0020 0.4599 0.0012 0.0086 -0.0161 -0.0117 -0.0130 -0.0191 17. (1.99888) LP ( 1) F 3 s( 90.01%)p 0.11( 9.99%)d 0.00( 0.00%) 0.0000 0.9487 -0.0021 0.0002 -0.3123 0.0018 0.0486 0.0005 0.0000 0.0000 0.0006 0.0000 0.0000 -0.0012 0.0016 18. (1.99363) LP ( 2) F 3 s( 0.02%)p99.99( 99.89%)d 3.86( 0.09%) 0.0000 0.0145 -0.0030 -0.0003 -0.1106 -0.0003 -0.9933 0.0002 0.0000 0.0000 -0.0289 0.0000 0.0000 -0.0038 0.0001 19. (1.94249) LP ( 3) F 3 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 0.0000 0.0000 0.9995 -0.0019 0.0000 0.0325 -0.0005 0.0000 0.0000 20. (1.99884) LP ( 1) F 4 s( 87.82%)p 0.14( 12.18%)d 0.00( 0.00%) 0.0000 0.9371 -0.0023 0.0004 -0.0622 0.0001 -0.2460 0.0011 -0.2396 0.0036 -0.0005 -0.0028 -0.0029 0.0016 0.0005 21. (1.99337) LP ( 2) F 4 s( 0.24%)p99.99( 99.68%)d 0.31( 0.07%) 0.0000 0.0491 0.0030 0.0000 0.8122 0.0009 -0.4146 -0.0005 0.4064 -0.0013 0.0136 0.0180 -0.0042 0.0042 0.0142 22. (1.92196) LP ( 3) F 4 s( 0.95%)p99.99( 98.95%)d 0.11( 0.10%) -0.0001 0.0973 -0.0040 0.0014 0.5685 0.0000 0.6744 0.0020 -0.4599 -0.0012 0.0086 0.0161 0.0117 -0.0130 -0.0191 23. (0.01884) RY*( 1)Cl 1 s( 0.00%)p 1.00( 36.50%)d 1.74( 63.50%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1324 0.5895 0.0000 -0.1938 0.7730 0.0000 0.0000 24. (0.01816) RY*( 2)Cl 1 s( 22.35%)p 0.49( 10.93%)d 2.99( 66.72%) 0.0000 0.0000 0.0342 0.4715 -0.0006 0.0000 -0.0898 -0.3119 0.0000 -0.0624 0.0061 0.0000 0.0000 0.0000 0.2458 0.0000 0.0000 -0.5959 -0.5016 25. (0.01399) RY*( 3)Cl 1 s( 0.00%)p 1.00( 2.24%)d43.65( 97.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0664 0.1341 0.0000 0.9799 0.1320 0.0000 0.0000 26. (0.00781) RY*( 4)Cl 1 s( 2.61%)p 0.29( 0.75%)d36.99( 96.63%) 0.0000 0.0000 -0.0133 0.1610 0.0036 0.0000 0.0138 0.0820 0.0000 0.0240 -0.0067 0.0000 0.0000 0.0000 0.9156 0.0000 0.0000 0.2178 0.2839 27. (0.00141) RY*( 5)Cl 1 s( 48.30%)p 0.46( 22.43%)d 0.61( 29.26%) 0.0000 0.0000 0.0402 0.6892 0.0799 0.0000 -0.0648 -0.3034 0.0000 -0.0704 -0.3508 0.0000 0.0000 0.0000 -0.2743 0.0000 0.0000 0.3271 0.3322 28. (0.00115) RY*( 6)Cl 1 s( 0.00%)p 1.00( 62.18%)d 0.61( 37.82%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0394 0.7876 0.0000 -0.0277 -0.6143 0.0000 0.0000 29. (0.00057) RY*( 7)Cl 1 s( 0.98%)p60.51( 59.39%)d40.38( 39.63%) 0.0000 0.0000 -0.0023 0.0988 0.0064 0.0000 -0.0165 0.6057 0.0000 -0.0060 -0.4762 0.0000 0.0000 0.0000 -0.0487 0.0000 0.0000 -0.5358 0.3268 30. (0.00003) RY*( 8)Cl 1 s( 26.70%)p 2.66( 70.97%)d 0.09( 2.34%) 31. (0.00000) RY*( 9)Cl 1 s( 94.96%)p 0.05( 4.35%)d 0.01( 0.69%) 32. (0.00196) RY*( 1) F 2 s( 61.12%)p 0.36( 21.96%)d 0.28( 16.92%) 0.0000 0.0009 0.7809 0.0362 0.0055 0.2573 -0.0012 0.1690 -0.0044 -0.3532 -0.1040 0.1535 0.1196 -0.0868 -0.3362 33. (0.00036) RY*( 2) F 2 s( 13.39%)p 3.26( 43.72%)d 3.20( 42.89%) 0.0000 0.0014 0.3518 -0.1009 0.0024 -0.5833 0.0169 0.3082 0.0092 0.0398 -0.0041 0.0115 0.1633 0.4807 0.4135 34. (0.00024) RY*( 3) F 2 s( 0.74%)p49.27( 36.42%)d85.00( 62.84%) 0.0000 -0.0025 0.0519 0.0685 -0.0112 0.5261 0.0097 0.0825 0.0144 -0.2832 0.2086 -0.3444 0.0761 -0.0146 0.6784 35. (0.00009) RY*( 4) F 2 s( 4.53%)p15.28( 69.23%)d 5.79( 26.24%) 36. (0.00007) RY*( 5) F 2 s( 1.62%)p17.73( 28.77%)d42.90( 69.61%) 37. (0.00003) RY*( 6) F 2 s( 11.21%)p 0.63( 7.04%)d 7.29( 81.74%) 38. (0.00002) RY*( 7) F 2 s( 2.90%)p 5.09( 14.74%)d28.44( 82.36%) 39. (0.00000) RY*( 8) F 2 s( 10.10%)p 6.02( 60.85%)d 2.87( 29.04%) 40. (0.00000) RY*( 9) F 2 s( 0.28%)p46.32( 13.00%)d99.99( 86.72%) 41. (0.00000) RY*(10) F 2 s( 94.11%)p 0.05( 4.60%)d 0.01( 1.30%) 42. (0.00562) RY*( 1) F 3 s( 73.81%)p 0.28( 20.86%)d 0.07( 5.33%) 0.0000 0.0019 0.8590 0.0157 0.0037 0.4511 0.0027 0.0715 0.0000 0.0000 -0.1834 0.0000 0.0000 -0.1253 0.0631 43. (0.00044) RY*( 2) F 3 s( 0.00%)p 1.00( 73.95%)d 0.35( 26.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0103 0.8599 0.0000 0.3610 -0.3607 0.0000 0.0000 44. (0.00040) RY*( 3) F 3 s( 35.51%)p 1.47( 52.18%)d 0.35( 12.31%) 0.0000 0.0040 0.4283 -0.4144 0.0042 -0.6289 -0.0109 -0.3551 0.0000 0.0000 0.3372 0.0000 0.0000 -0.0916 -0.0306 45. (0.00018) RY*( 4) F 3 s( 6.08%)p 2.21( 13.47%)d13.23( 80.45%) 0.0000 -0.0026 0.1290 0.2102 -0.0120 0.1434 -0.0230 0.3368 0.0000 0.0000 0.7767 0.0000 0.0000 0.3267 -0.3074 46. (0.00008) RY*( 5) F 3 s( 2.74%)p 6.30( 17.30%)d29.13( 79.95%) 47. (0.00006) RY*( 6) F 3 s( 0.00%)p 1.00( 3.71%)d25.97( 96.29%) 48. (0.00002) RY*( 7) F 3 s( 2.29%)p 1.67( 3.82%)d41.02( 93.89%) 49. (0.00000) RY*( 8) F 3 s( 0.00%)p 1.00( 22.44%)d 3.46( 77.56%) 50. (0.00000) RY*( 9) F 3 s( 75.51%)p 0.28( 21.13%)d 0.04( 3.35%) 51. (0.00001) RY*(10) F 3 s( 4.06%)p17.60( 71.49%)d 6.02( 24.45%) 52. (0.00196) RY*( 1) F 4 s( 61.12%)p 0.36( 21.96%)d 0.28( 16.92%) 0.0000 0.0009 0.7809 0.0362 0.0055 0.2573 -0.0012 0.1690 0.0044 0.3532 -0.1040 -0.1535 -0.1196 -0.0868 -0.3362 53. (0.00036) RY*( 2) F 4 s( 13.39%)p 3.26( 43.72%)d 3.20( 42.89%) 0.0000 0.0014 0.3518 -0.1009 0.0024 -0.5833 0.0169 0.3082 -0.0092 -0.0398 -0.0041 -0.0115 -0.1633 0.4807 0.4135 54. (0.00024) RY*( 3) F 4 s( 0.74%)p49.27( 36.42%)d85.00( 62.84%) 0.0000 -0.0025 0.0519 0.0685 -0.0112 0.5261 0.0097 0.0825 -0.0144 0.2832 0.2086 0.3444 -0.0761 -0.0146 0.6784 55. (0.00009) RY*( 4) F 4 s( 4.53%)p15.28( 69.23%)d 5.79( 26.24%) 56. (0.00007) RY*( 5) F 4 s( 1.62%)p17.73( 28.77%)d42.90( 69.61%) 57. (0.00003) RY*( 6) F 4 s( 11.21%)p 0.63( 7.04%)d 7.29( 81.74%) 58. (0.00002) RY*( 7) F 4 s( 2.90%)p 5.09( 14.74%)d28.44( 82.36%) 59. (0.00000) RY*( 8) F 4 s( 10.10%)p 6.02( 60.85%)d 2.87( 29.04%) 60. (0.00000) RY*( 9) F 4 s( 0.28%)p46.32( 13.00%)d99.99( 86.72%) 61. (0.00000) RY*(10) F 4 s( 94.11%)p 0.05( 4.60%)d 0.01( 1.30%) 62. (0.15616) BD*( 1)Cl 1 - F 2 ( 77.20%) 0.8787*Cl 1 s( 6.31%)p11.76( 74.26%)d 3.08( 19.42%) 0.0000 0.0000 -0.2038 0.1470 -0.0002 0.0000 0.3179 0.2351 0.0000 0.2333 -0.1910 0.0000 -0.6988 0.0844 0.0009 0.0274 0.0622 0.2227 -0.3742 ( 22.80%) -0.4774* F 2 s( 10.99%)p 8.09( 88.85%)d 0.01( 0.16%) 0.0000 -0.3314 -0.0067 0.0022 0.1110 -0.0015 -0.5581 -0.0004 0.7514 -0.0040 0.0052 -0.0093 0.0323 0.0139 -0.0172 63. (0.17184) BD*( 1)Cl 1 - F 3 ( 77.36%) 0.8795*Cl 1 s( 9.97%)p 6.39( 63.76%)d 2.63( 26.26%) 0.0000 0.0000 0.3158 0.0040 0.0013 0.0000 -0.6326 0.3393 0.0000 -0.2994 -0.1807 0.0000 0.0000 0.0000 0.0372 0.0000 0.0000 0.3197 -0.3988 ( 22.64%) -0.4759* F 3 s( 9.96%)p 9.03( 89.86%)d 0.02( 0.18%) 0.0000 0.3155 -0.0002 -0.0008 0.9426 0.0003 -0.1002 0.0004 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0357 -0.0210 64. (0.15616) BD*( 1)Cl 1 - F 4 ( 77.20%) 0.8787*Cl 1 s( 6.31%)p11.76( 74.26%)d 3.08( 19.42%) 0.0000 0.0000 -0.2038 0.1470 -0.0002 0.0000 0.3179 0.2351 0.0000 0.2333 -0.1910 0.0000 0.6988 -0.0844 0.0009 -0.0274 -0.0622 0.2227 -0.3742 ( 22.80%) -0.4774* F 4 s( 10.99%)p 8.09( 88.85%)d 0.01( 0.16%) 0.0000 -0.3314 -0.0067 0.0022 0.1110 -0.0015 -0.5581 -0.0004 -0.7514 0.0040 0.0052 0.0093 -0.0323 0.0139 -0.0172 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 30.0 270.0 42.1 184.4 48.1 142.7 101.1 9.5 2. BD ( 1)Cl 1 - F 3 90.0 180.0 90.0 238.6 58.6 90.0 354.0 6.0 3. BD ( 1)Cl 1 - F 4 150.0 270.0 137.9 184.4 48.1 37.3 101.1 9.5 13. LP ( 2)Cl 1 -- -- 90.0 307.8 -- -- -- -- 15. LP ( 2) F 2 -- -- 113.9 333.0 -- -- -- -- 16. LP ( 3) F 2 -- -- 62.4 50.0 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 263.6 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 66.1 333.0 -- -- -- -- 22. LP ( 3) F 4 -- -- 117.6 50.0 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 30.0 270.0 42.1 184.4 48.1 142.7 101.1 9.5 63. BD*( 1)Cl 1 - F 3 90.0 180.0 90.0 238.6 58.6 90.0 354.0 6.0 64. BD*( 1)Cl 1 - F 4 150.0 270.0 137.9 184.4 48.1 37.3 101.1 9.5 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 / 29. RY*( 7)Cl 1 1.90 1.45 0.048 1. BD ( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 1.48 2.34 0.054 1. BD ( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.80 2.47 0.041 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 1.26 0.86 0.030 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 50.10 0.92 0.196 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 29.27 0.86 0.144 2. BD ( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 1.93 1.46 0.049 2. BD ( 1)Cl 1 - F 3 / 42. RY*( 1) F 3 0.92 2.35 0.043 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 59.70 0.87 0.205 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 2.09 0.94 0.040 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 59.70 0.87 0.205 3. BD ( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 1.90 1.45 0.048 3. BD ( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.80 2.47 0.041 3. BD ( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 1.48 2.34 0.054 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 29.27 0.86 0.144 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 50.10 0.92 0.196 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 1.26 0.86 0.030 5. CR ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 1.16 11.69 0.109 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 0.96 24.70 0.144 10. CR ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.00 24.73 0.146 10. CR ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.00 24.73 0.146 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 0.96 24.70 0.144 12. LP ( 1)Cl 1 / 63. BD*( 1)Cl 1 - F 3 3.02 1.02 0.052 13. LP ( 2)Cl 1 / 32. RY*( 1) F 2 1.46 2.15 0.050 13. LP ( 2)Cl 1 / 42. RY*( 1) F 3 3.66 2.01 0.077 13. LP ( 2)Cl 1 / 52. RY*( 1) F 4 1.46 2.15 0.050 13. LP ( 2)Cl 1 / 62. BD*( 1)Cl 1 - F 2 1.17 0.54 0.023 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 4.82 0.60 0.050 13. LP ( 2)Cl 1 / 64. BD*( 1)Cl 1 - F 4 1.17 0.54 0.023 14. LP ( 1) F 2 / 28. RY*( 6)Cl 1 0.65 1.89 0.031 14. LP ( 1) F 2 / 63. BD*( 1)Cl 1 - F 3 1.65 1.36 0.044 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 2.86 1.29 0.057 15. LP ( 2) F 2 / 23. RY*( 1)Cl 1 1.73 1.03 0.038 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 1.54 1.16 0.038 15. LP ( 2) F 2 / 26. RY*( 4)Cl 1 1.14 1.19 0.033 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 0.76 1.04 0.025 16. LP ( 3) F 2 / 24. RY*( 2)Cl 1 2.89 1.00 0.049 16. LP ( 3) F 2 / 25. RY*( 3)Cl 1 1.71 1.17 0.041 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 3.99 0.64 0.046 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 5.84 0.58 0.053 17. LP ( 1) F 3 / 27. RY*( 5)Cl 1 0.68 1.82 0.031 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 2.79 1.32 0.056 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 2.79 1.32 0.056 18. LP ( 2) F 3 / 24. RY*( 2)Cl 1 0.86 1.01 0.026 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 3.35 1.21 0.057 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 0.61 1.04 0.023 19. LP ( 3) F 3 / 25. RY*( 3)Cl 1 3.49 1.17 0.058 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 5.05 0.58 0.050 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 5.05 0.58 0.050 20. LP ( 1) F 4 / 28. RY*( 6)Cl 1 0.65 1.89 0.031 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 2.86 1.29 0.057 20. LP ( 1) F 4 / 63. BD*( 1)Cl 1 - F 3 1.65 1.36 0.044 21. LP ( 2) F 4 / 23. RY*( 1)Cl 1 1.73 1.03 0.038 21. LP ( 2) F 4 / 25. RY*( 3)Cl 1 1.54 1.16 0.038 21. LP ( 2) F 4 / 26. RY*( 4)Cl 1 1.14 1.19 0.033 22. LP ( 3) F 4 / 23. RY*( 1)Cl 1 0.76 1.04 0.025 22. LP ( 3) F 4 / 24. RY*( 2)Cl 1 2.89 1.00 0.049 22. LP ( 3) F 4 / 25. RY*( 3)Cl 1 1.71 1.17 0.041 22. LP ( 3) F 4 / 62. BD*( 1)Cl 1 - F 2 5.84 0.58 0.053 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 3.99 0.64 0.046 62. BD*( 1)Cl 1 - F 2 / 23. RY*( 1)Cl 1 4.75 0.46 0.141 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 1.23 0.43 0.069 62. BD*( 1)Cl 1 - F 2 / 29. RY*( 7)Cl 1 3.00 0.59 0.134 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 0.53 1.95 0.102 62. BD*( 1)Cl 1 - F 2 / 42. RY*( 1) F 3 0.80 1.48 0.108 62. BD*( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 159.47 0.06 0.222 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 0.80 0.36 0.049 63. BD*( 1)Cl 1 - F 3 / 29. RY*( 7)Cl 1 6.27 0.53 0.175 63. BD*( 1)Cl 1 - F 3 / 48. RY*( 7) F 3 0.54 1.85 0.096 64. BD*( 1)Cl 1 - F 4 / 23. RY*( 1)Cl 1 4.75 0.46 0.141 64. BD*( 1)Cl 1 - F 4 / 24. RY*( 2)Cl 1 1.23 0.43 0.069 64. BD*( 1)Cl 1 - F 4 / 29. RY*( 7)Cl 1 3.00 0.59 0.134 64. BD*( 1)Cl 1 - F 4 / 42. RY*( 1) F 3 0.80 1.48 0.108 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 0.53 1.95 0.102 64. BD*( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 159.47 0.06 0.222 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.91101 -0.72763 63(g),64(g),29(g),42(v) 62(g),52(v) 2. BD ( 1)Cl 1 - F 3 1.86291 -0.74010 62(g),64(g),63(g),29(g) 42(g) 3. BD ( 1)Cl 1 - F 4 1.91101 -0.72763 63(g),62(g),29(g),42(v) 64(g),32(v) 4. CR ( 1)Cl 1 2.00000 -99.84536 5. CR ( 2)Cl 1 1.99996 -11.49046 63(g) 6. CR ( 3)Cl 1 1.99998 -7.41931 7. CR ( 4)Cl 1 1.99999 -7.41454 8. CR ( 5)Cl 1 1.99998 -7.42983 9. CR ( 1) F 2 1.99998 -24.57049 64(v),63(v) 10. CR ( 1) F 3 1.99998 -24.59506 62(v),64(v) 11. CR ( 1) F 4 1.99998 -24.57049 62(v),63(v) 12. LP ( 1)Cl 1 1.99953 -0.81943 63(g) 13. LP ( 2)Cl 1 1.99384 -0.40319 63(g),42(v),32(v),52(v) 62(g),64(g) 14. LP ( 1) F 2 1.99884 -1.16114 64(v),63(v),28(v) 15. LP ( 2) F 2 1.99337 -0.43826 23(v),25(v),26(v) 16. LP ( 3) F 2 1.92196 -0.44473 64(v),63(v),24(v),25(v) 23(v) 17. LP ( 1) F 3 1.99888 -1.18554 62(v),64(v),27(v) 18. LP ( 2) F 3 1.99363 -0.45207 26(v),24(v) 19. LP ( 3) F 3 1.94249 -0.45069 62(v),64(v),25(v),23(v) 20. LP ( 1) F 4 1.99884 -1.16114 62(v),63(v),28(v) 21. LP ( 2) F 4 1.99337 -0.43826 23(v),25(v),26(v) 22. LP ( 3) F 4 1.92196 -0.44473 62(v),63(v),24(v),25(v) 23(v) 23. RY*( 1)Cl 1 0.01884 0.59108 24. RY*( 2)Cl 1 0.01816 0.55895 25. RY*( 3)Cl 1 0.01399 0.72254 26. RY*( 4)Cl 1 0.00781 0.75555 27. RY*( 5)Cl 1 0.00141 0.63653 28. RY*( 6)Cl 1 0.00115 0.72600 29. RY*( 7)Cl 1 0.00057 0.72296 30. RY*( 8)Cl 1 0.00003 0.68452 31. RY*( 9)Cl 1 0.00000 3.93161 32. RY*( 1) F 2 0.00196 1.74516 33. RY*( 2) F 2 0.00036 1.63158 34. RY*( 3) F 2 0.00024 1.90807 35. RY*( 4) F 2 0.00009 1.70717 36. RY*( 5) F 2 0.00007 1.67568 37. RY*( 6) F 2 0.00003 2.08489 38. RY*( 7) F 2 0.00002 1.72755 39. RY*( 8) F 2 0.00000 1.66431 40. RY*( 9) F 2 0.00000 1.76556 41. RY*( 10) F 2 0.00000 3.52033 42. RY*( 1) F 3 0.00562 1.61148 43. RY*( 2) F 3 0.00044 1.49846 44. RY*( 3) F 3 0.00040 1.39779 45. RY*( 4) F 3 0.00018 2.07171 46. RY*( 5) F 3 0.00008 1.70866 47. RY*( 6) F 3 0.00006 1.81483 48. RY*( 7) F 3 0.00002 2.04548 49. RY*( 8) F 3 0.00000 1.66155 50. RY*( 9) F 3 0.00000 3.77684 51. RY*( 10) F 3 0.00001 1.50631 52. RY*( 1) F 4 0.00196 1.74516 53. RY*( 2) F 4 0.00036 1.63158 54. RY*( 3) F 4 0.00024 1.90807 55. RY*( 4) F 4 0.00009 1.70717 56. RY*( 5) F 4 0.00007 1.67568 57. RY*( 6) F 4 0.00003 2.08489 58. RY*( 7) F 4 0.00002 1.72755 59. RY*( 8) F 4 0.00000 1.66431 60. RY*( 9) F 4 0.00000 1.76556 61. RY*( 10) F 4 0.00000 3.52033 62. BD*( 1)Cl 1 - F 2 0.15616 0.13185 64(g),63(g),23(g),29(g) 24(g),42(v),37(g) 63. BD*( 1)Cl 1 - F 3 0.17184 0.19567 62(g),64(g),29(g),24(g) 48(g) 64. BD*( 1)Cl 1 - F 4 0.15616 0.13185 62(g),63(g),23(g),29(g) 24(g),42(v),57(g) ------------------------------- Total Lewis 43.44150 ( 98.7307%) Valence non-Lewis 0.48417 ( 1.1004%) Rydberg non-Lewis 0.07434 ( 0.1689%) ------------------------------- 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 -0.041847565 -0.072482109 -0.174548989 2 9 -0.106690375 0.087308275 0.039165426 3 9 0.019581569 0.033916272 0.096218137 4 9 0.128956371 -0.048742438 0.039165426 ------------------------------------------------------------------- Cartesian Forces: Max 0.174548989 RMS 0.086285818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.144613947 RMS 0.103678493 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.02090 ITU= 0 Eigenvalues --- 0.10681 0.25000 0.25000 0.57486 0.57486 Eigenvalues --- 0.57486 RFO step: Lambda=-1.52329255D-01 EMin= 1.06809431D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.16828381 RMS(Int)= 0.02055730 Iteration 2 RMS(Cart)= 0.01972580 RMS(Int)= 0.01100621 Iteration 3 RMS(Cart)= 0.00063195 RMS(Int)= 0.01099285 Iteration 4 RMS(Cart)= 0.00001423 RMS(Int)= 0.01099284 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.01099284 ClnCor: largest displacement from symmetrization is 5.45D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96687 0.12896 0.00000 0.10090 0.11382 3.08069 R2 2.96687 0.09622 0.00000 0.07528 0.07479 3.04166 R3 2.96687 0.12896 0.00000 0.10090 0.11382 3.08069 A1 1.57080 -0.02905 0.00000 -0.08194 -0.07766 1.49314 A2 2.09440 0.14461 0.00000 0.20451 0.20248 2.29688 A3 1.57080 -0.07262 0.00000 -0.12313 -0.07766 1.49314 D1 1.57080 -0.07547 0.00000 -0.16570 -0.17403 1.39677 Item Value Threshold Converged? Maximum Force 0.144614 0.000450 NO RMS Force 0.103678 0.000300 NO Maximum Displacement 0.266385 0.001800 NO RMS Displacement 0.176766 0.001200 NO Predicted change in Energy=-7.085877D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.117502 0.198054 -0.080222 2 9 0 0.157626 1.509444 0.048385 3 9 0 1.114885 0.193521 1.529346 4 9 0 2.733137 0.022472 0.048385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.630228 0.000000 3 F 1.609577 2.200282 0.000000 4 F 1.630228 2.973943 2.200282 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.323281 0.335687 0.000000 2 9 0 0.323281 -0.332565 1.486972 3 9 0 -1.257205 0.031055 0.000000 4 9 0 0.323281 -0.332565 -1.486972 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0313045 5.4850097 4.1525511 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 203.0046832340 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= 5.93D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995872 0.000000 0.000000 -0.090768 Ang= -10.42 deg. Initial guess orbital symmetries: Occupied (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3290064. 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) = -759.390555731 A.U. after 15 cycles NFock= 15 Conv=0.11D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002441309 0.004228470 -0.080371524 2 9 -0.077472155 0.033733753 0.015714925 3 9 0.007080483 0.012263756 0.048941674 4 9 0.067950364 -0.050225979 0.015714925 ------------------------------------------------------------------- Cartesian Forces: Max 0.080371524 RMS 0.044584154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.123444513 RMS 0.066056968 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= -7.01D-02 DEPred=-7.09D-02 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0167D+00 Trust test= 9.89D-01 RLast= 3.39D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.53242 R2 -0.00928 0.58479 R3 -0.04244 -0.00928 0.53242 A1 -0.01186 -0.01830 -0.01186 0.26733 A2 -0.06831 -0.03772 -0.06831 0.01085 0.18349 A3 -0.05395 -0.05454 -0.05395 0.04109 -0.00536 D1 -0.04949 -0.04412 -0.04949 0.02993 -0.01617 A3 D1 A3 0.33425 D1 0.05617 0.05597 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.531 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.82403. Iteration 1 RMS(Cart)= 0.19136418 RMS(Int)= 0.09589962 Iteration 2 RMS(Cart)= 0.09649535 RMS(Int)= 0.05520800 Iteration 3 RMS(Cart)= 0.02320109 RMS(Int)= 0.05086359 Iteration 4 RMS(Cart)= 0.00136473 RMS(Int)= 0.05085081 Iteration 5 RMS(Cart)= 0.00006503 RMS(Int)= 0.05085077 Iteration 6 RMS(Cart)= 0.00000583 RMS(Int)= 0.05085077 Iteration 7 RMS(Cart)= 0.00000030 RMS(Int)= 0.05085077 ClnCor: largest displacement from symmetrization is 1.10D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.08069 0.07399 0.20760 0.00000 0.20981 3.29049 R2 3.04166 0.04890 0.13642 0.00000 0.13640 3.17806 R3 3.08069 0.07399 0.20760 0.00000 0.20981 3.29049 A1 1.49314 0.00198 -0.14165 0.00000 -0.05494 1.43820 A2 2.29688 0.12344 0.36933 0.00000 0.32498 2.62186 A3 1.49314 -0.01625 -0.14165 0.00000 -0.05494 1.43820 D1 1.39677 -0.04120 -0.31743 0.00000 -0.35149 1.04528 Item Value Threshold Converged? Maximum Force 0.123445 0.000450 NO RMS Force 0.066057 0.000300 NO Maximum Displacement 0.432494 0.001800 NO RMS Displacement 0.275379 0.001200 NO Predicted change in Energy=-4.854276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.201688 0.343868 -0.161022 2 9 0 -0.071239 1.504672 0.092268 3 9 0 1.150159 0.254618 1.517577 4 9 0 2.843437 -0.178117 0.092268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.741254 0.000000 3 F 1.681759 2.255207 0.000000 4 F 1.741254 3.365579 2.255207 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.294967 0.360033 0.000000 2 9 0 0.294967 -0.087388 1.682789 3 9 0 -1.147093 -0.505286 0.000000 4 9 0 0.294967 -0.087388 -1.682789 --------------------------------------------------------------------- Rotational constants (GHZ): 12.3207641 4.5692364 3.4707472 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8862864578 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= 6.25D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.981567 0.000000 0.000000 -0.191116 Ang= -22.04 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3290064. 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) = -759.446179116 A.U. after 15 cycles NFock= 15 Conv=0.24D-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 0.018469794 0.031990622 0.022791224 2 9 -0.015206465 -0.013623131 -0.009609163 3 9 0.000931416 0.001613260 -0.003572898 4 9 -0.004194746 -0.019980750 -0.009609163 ------------------------------------------------------------------- Cartesian Forces: Max 0.031990622 RMS 0.015595227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065540023 RMS 0.026395376 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49688 R2 -0.04736 0.54704 R3 -0.07798 -0.04736 0.49688 A1 0.00881 0.00046 0.00881 0.25905 A2 -0.04231 -0.02300 -0.04231 0.01024 0.22082 A3 -0.00375 -0.00949 -0.00375 0.02155 -0.00462 D1 -0.01694 -0.01370 -0.01694 0.01592 -0.02089 A3 D1 A3 0.28826 D1 0.02290 0.03263 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06908 0.21165 0.25505 0.41187 0.57486 Eigenvalues --- 0.57573 RFO step: Lambda=-1.62384609D-02 EMin= 6.90758521D-02 Quartic linear search produced a step of 0.50618. Iteration 1 RMS(Cart)= 0.10106314 RMS(Int)= 0.08638769 Iteration 2 RMS(Cart)= 0.08282986 RMS(Int)= 0.04114675 Iteration 3 RMS(Cart)= 0.02536861 RMS(Int)= 0.03228441 Iteration 4 RMS(Cart)= 0.00245624 RMS(Int)= 0.03221432 Iteration 5 RMS(Cart)= 0.00004522 RMS(Int)= 0.03221417 Iteration 6 RMS(Cart)= 0.00000453 RMS(Int)= 0.03221417 Iteration 7 RMS(Cart)= 0.00000009 RMS(Int)= 0.03221417 ClnCor: largest displacement from symmetrization is 2.57D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29049 0.00064 0.10620 -0.05631 0.04273 3.33322 R2 3.17806 -0.00368 0.06905 -0.04782 0.02108 3.19915 R3 3.29049 0.00064 0.10620 -0.05631 0.04273 3.33322 A1 1.43820 0.01591 -0.02781 0.02501 0.06045 1.49865 A2 2.62186 0.06554 0.16450 0.19639 0.31864 2.94050 A3 1.43820 0.01319 -0.02781 0.05041 0.06045 1.49865 D1 1.04528 -0.01184 -0.17792 -0.06535 -0.27308 0.77220 Item Value Threshold Converged? Maximum Force 0.065540 0.000450 NO RMS Force 0.026395 0.000300 NO Maximum Displacement 0.285745 0.001800 NO RMS Displacement 0.187865 0.001200 NO Predicted change in Energy=-1.107886D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.288989 0.495078 -0.102506 2 9 0 -0.180135 1.460393 0.042614 3 9 0 1.154400 0.261963 1.568872 4 9 0 2.859538 -0.294564 0.042614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.763865 0.000000 3 F 1.692915 2.355139 0.000000 4 F 1.763865 3.509912 2.355139 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.240974 0.321106 0.000000 2 9 0 0.240974 0.144056 1.754956 3 9 0 -0.937123 -0.894644 0.000000 4 9 0 0.240974 0.144056 -1.754956 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4722977 4.3076172 3.2138876 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 188.2403080102 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= 5.54D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986013 0.000000 0.000000 -0.166670 Ang= -19.19 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3290064. 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) = -759.461767822 A.U. after 14 cycles NFock= 14 Conv=0.98D-08 -V/T= 2.0046 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 0.005627675 0.009747419 0.025511161 2 9 0.007617349 -0.012982223 -0.004016238 3 9 0.001806585 0.003129097 -0.017478685 4 9 -0.015051609 0.000105707 -0.004016238 ------------------------------------------------------------------- Cartesian Forces: Max 0.025511161 RMS 0.011479860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017830547 RMS 0.012224446 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.56D-02 DEPred=-1.11D-02 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 8.4853D-01 1.2991D+00 Trust test= 1.41D+00 RLast= 4.33D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50463 R2 -0.03838 0.55640 R3 -0.07023 -0.03838 0.50463 A1 0.01118 0.00552 0.01118 0.25463 A2 -0.02833 0.00257 -0.02833 -0.00640 0.16093 A3 -0.00138 -0.00544 -0.00138 0.01937 -0.01214 D1 -0.01868 -0.01786 -0.01868 0.02017 -0.00458 A3 D1 A3 0.28735 D1 0.02506 0.02858 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03241 0.17396 0.25053 0.42084 0.57486 Eigenvalues --- 0.57763 RFO step: Lambda=-2.90219992D-03 EMin= 3.24053545D-02 Quartic linear search produced a step of 0.25714. Iteration 1 RMS(Cart)= 0.03054099 RMS(Int)= 0.03052016 Iteration 2 RMS(Cart)= 0.02142387 RMS(Int)= 0.00935328 Iteration 3 RMS(Cart)= 0.00557109 RMS(Int)= 0.00730343 Iteration 4 RMS(Cart)= 0.00009637 RMS(Int)= 0.00730185 Iteration 5 RMS(Cart)= 0.00000088 RMS(Int)= 0.00730185 ClnCor: largest displacement from symmetrization is 2.94D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.33322 -0.01378 0.01099 -0.04655 -0.03473 3.29849 R2 3.19915 -0.01783 0.00542 -0.04799 -0.04257 3.15657 R3 3.33322 -0.01378 0.01099 -0.04655 -0.03473 3.29849 A1 1.49865 0.00582 0.01554 0.00514 0.03142 1.53007 A2 2.94050 0.01650 0.08194 0.02892 0.10175 3.04225 A3 1.49865 0.00559 0.01554 0.00228 0.03142 1.53007 D1 0.77220 -0.00334 -0.07022 -0.09563 -0.16233 0.60987 Item Value Threshold Converged? Maximum Force 0.017831 0.000450 NO RMS Force 0.012224 0.000300 NO Maximum Displacement 0.076306 0.001800 NO RMS Displacement 0.056314 0.001200 NO Predicted change in Energy=-2.264604D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.311123 0.533414 -0.062127 2 9 0 -0.180968 1.435703 0.016995 3 9 0 1.154195 0.261609 1.578509 4 9 0 2.838573 -0.307630 0.016995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.745486 0.000000 3 F 1.670386 2.366323 0.000000 4 F 1.745486 3.486666 2.366323 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.195533 0.315641 0.000000 2 9 0 0.195533 0.228977 1.743333 3 9 0 -0.760405 -1.054166 0.000000 4 9 0 0.195533 0.228977 -1.743333 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5211489 4.3745534 3.2438600 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.7613408227 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= 5.17D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995844 0.000000 0.000000 -0.091077 Ang= -10.45 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3290064. 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) = -759.464568979 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0045 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 0.002341242 0.004055150 0.008962950 2 9 0.004236276 -0.006440314 0.000437104 3 9 0.001118096 0.001936598 -0.009837159 4 9 -0.007695613 0.000448565 0.000437104 ------------------------------------------------------------------- Cartesian Forces: Max 0.009837159 RMS 0.005190214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010082157 RMS 0.005379761 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.80D-03 DEPred=-2.26D-03 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 1.4270D+00 6.2140D-01 Trust test= 1.24D+00 RLast= 2.07D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47872 R2 -0.07780 0.49793 R3 -0.09614 -0.07780 0.47872 A1 0.01113 0.00831 0.01113 0.26019 A2 -0.00343 0.04504 -0.00343 0.00254 0.15119 A3 0.00220 0.00223 0.00220 0.02370 -0.00869 D1 -0.01883 -0.01929 -0.01883 0.01784 -0.00816 A3 D1 A3 0.29020 D1 0.02327 0.02956 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02708 0.17862 0.25027 0.32478 0.56776 Eigenvalues --- 0.57486 RFO step: Lambda=-3.55836501D-04 EMin= 2.70791513D-02 Quartic linear search produced a step of 0.43352. Iteration 1 RMS(Cart)= 0.01682645 RMS(Int)= 0.00500930 Iteration 2 RMS(Cart)= 0.00407598 RMS(Int)= 0.00149591 Iteration 3 RMS(Cart)= 0.00000722 RMS(Int)= 0.00149572 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00149572 ClnCor: largest displacement from symmetrization is 5.50D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.29849 -0.00693 -0.01506 -0.01491 -0.02982 3.26867 R2 3.15657 -0.01008 -0.01846 -0.01717 -0.03563 3.12094 R3 3.29849 -0.00693 -0.01506 -0.01491 -0.02982 3.26867 A1 1.53007 0.00067 0.01362 -0.00834 0.00746 1.53753 A2 3.04225 0.00166 0.04411 -0.01927 0.02288 3.06513 A3 1.53007 0.00063 0.01362 -0.00888 0.00746 1.53753 D1 0.60987 -0.00113 -0.07037 -0.02474 -0.09431 0.51556 Item Value Threshold Converged? Maximum Force 0.010082 0.000450 NO RMS Force 0.005380 0.000300 NO Maximum Displacement 0.029521 0.001800 NO RMS Displacement 0.020690 0.001200 NO Predicted change in Energy=-4.719991D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.315692 0.541328 -0.048846 2 9 0 -0.170801 1.423535 0.013917 3 9 0 1.155106 0.263186 1.571156 4 9 0 2.822951 -0.304909 0.013917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.729707 0.000000 3 F 1.651532 2.351475 0.000000 4 F 1.729707 3.456887 2.351475 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.166458 0.321000 0.000000 2 9 0 0.166458 0.254891 1.728444 3 9 0 -0.647336 -1.116115 0.000000 4 9 0 0.166458 0.254891 -1.728444 --------------------------------------------------------------------- Rotational constants (GHZ): 12.7235065 4.4512611 3.2984693 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.4955708666 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= 4.99D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998774 0.000000 0.000000 -0.049511 Ang= -5.68 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3290064. 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) = -759.465067184 A.U. after 12 cycles NFock= 12 Conv=0.50D-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 0.002302503 0.003988052 -0.002067543 2 9 -0.001128582 -0.002270346 0.001610179 3 9 0.000227966 0.000394848 -0.001152815 4 9 -0.001401886 -0.002112554 0.001610179 ------------------------------------------------------------------- Cartesian Forces: Max 0.003988052 RMS 0.001937769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001744746 RMS 0.000944529 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 Update second derivatives using D2CorX and points 4 5 6 DE= -4.98D-04 DEPred=-4.72D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 1.4270D+00 3.3643D-01 Trust test= 1.06D+00 RLast= 1.12D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48070 R2 -0.08430 0.47702 R3 -0.09416 -0.08430 0.48070 A1 -0.00311 -0.00887 -0.00311 0.26583 A2 -0.00959 0.04327 -0.00959 0.01352 0.15875 A3 -0.01043 -0.01276 -0.01043 0.02906 0.00117 D1 -0.02165 -0.02414 -0.02165 0.01676 -0.00671 A3 D1 A3 0.29528 D1 0.02240 0.02885 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02395 0.20677 0.25043 0.31095 0.56266 Eigenvalues --- 0.57486 RFO step: Lambda=-3.80980188D-05 EMin= 2.39516726D-02 Quartic linear search produced a step of 0.07494. Iteration 1 RMS(Cart)= 0.00559601 RMS(Int)= 0.00083399 Iteration 2 RMS(Cart)= 0.00010021 RMS(Int)= 0.00001015 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001015 ClnCor: largest displacement from symmetrization is 4.16D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26867 -0.00013 -0.00223 -0.00099 -0.00334 3.26533 R2 3.12094 -0.00122 -0.00267 -0.00202 -0.00469 3.11625 R3 3.26867 -0.00013 -0.00223 -0.00099 -0.00334 3.26533 A1 1.53753 -0.00077 0.00056 -0.00421 -0.00349 1.53405 A2 3.06513 -0.00174 0.00171 -0.00829 -0.00668 3.05846 A3 1.53753 -0.00078 0.00056 -0.00380 -0.00349 1.53405 D1 0.51556 -0.00070 -0.00707 -0.02144 -0.02909 0.48647 Item Value Threshold Converged? Maximum Force 0.001745 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.008836 0.001800 NO RMS Displacement 0.005689 0.001200 NO Predicted change in Energy=-2.172699D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.315568 0.541114 -0.051248 2 9 0 -0.169280 1.422172 0.017542 3 9 0 1.155630 0.264094 1.566480 4 9 0 2.821010 -0.304273 0.017542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.727937 0.000000 3 F 1.649049 2.344299 0.000000 4 F 1.727937 3.452890 2.344299 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.157586 0.327607 0.000000 2 9 0 0.157586 0.255800 1.726445 3 9 0 -0.612833 -1.130412 0.000000 4 9 0 0.157586 0.255800 -1.726445 --------------------------------------------------------------------- Rotational constants (GHZ): 12.8067371 4.4615221 3.3097419 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.7912375207 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= 4.99D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999897 0.000000 0.000000 -0.014365 Ang= -1.65 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.465101206 A.U. after 9 cycles NFock= 9 Conv=0.66D-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 0.002414571 0.004182160 -0.002710042 2 9 -0.001762673 -0.001873429 0.001203127 3 9 0.000089203 0.000154504 0.000303789 4 9 -0.000741101 -0.002463234 0.001203127 ------------------------------------------------------------------- Cartesian Forces: Max 0.004182160 RMS 0.001977321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000955171 RMS 0.000612962 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -3.40D-05 DEPred=-2.17D-05 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 1.4270D+00 9.2943D-02 Trust test= 1.57D+00 RLast= 3.10D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51912 R2 -0.01746 0.57853 R3 -0.05574 -0.01746 0.51912 A1 -0.00039 -0.03034 -0.00039 0.22011 A2 0.01694 0.07430 0.01694 -0.01024 0.16254 A3 -0.00860 -0.03780 -0.00860 -0.02017 -0.02447 D1 -0.02794 -0.04722 -0.02794 -0.00506 -0.02189 A3 D1 A3 0.24212 D1 -0.00138 0.01881 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00935 0.15111 0.25088 0.46571 0.57486 Eigenvalues --- 0.58952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.02487758D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.35571 -1.35571 Iteration 1 RMS(Cart)= 0.01012799 RMS(Int)= 0.00393755 Iteration 2 RMS(Cart)= 0.00054369 RMS(Int)= 0.00006446 Iteration 3 RMS(Cart)= 0.00000288 RMS(Int)= 0.00006443 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006443 ClnCor: largest displacement from symmetrization is 6.33D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26533 0.00061 -0.00453 0.00125 -0.00346 3.26187 R2 3.11625 0.00026 -0.00636 0.00103 -0.00534 3.11091 R3 3.26533 0.00061 -0.00453 0.00125 -0.00346 3.26187 A1 1.53405 -0.00043 -0.00473 -0.00270 -0.00730 1.52675 A2 3.05846 -0.00096 -0.00905 -0.00370 -0.01281 3.04565 A3 1.53405 -0.00044 -0.00473 -0.00208 -0.00730 1.52675 D1 0.48647 -0.00073 -0.03944 -0.03893 -0.07903 0.40744 Item Value Threshold Converged? Maximum Force 0.000955 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.015295 0.001800 NO RMS Displacement 0.010340 0.001200 NO Predicted change in Energy=-3.487951D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.316305 0.542390 -0.056552 2 9 0 -0.168131 1.419517 0.024374 3 9 0 1.156591 0.265757 1.558386 4 9 0 2.818136 -0.304605 0.024374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.726108 0.000000 3 F 1.646225 2.332218 0.000000 4 F 1.726108 3.448244 2.332218 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.133302 0.343081 0.000000 2 9 0 0.133302 0.260307 1.724122 3 9 0 -0.518396 -1.168656 0.000000 4 9 0 0.133302 0.260307 -1.724122 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9455985 4.4735810 3.3255749 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.1809196271 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= 5.01D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999219 0.000000 0.000000 -0.039518 Ang= -4.53 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.465150688 A.U. after 10 cycles NFock= 10 Conv=0.11D-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 0.002357568 0.004083427 -0.002865435 2 9 -0.002279293 -0.001293437 0.000332589 3 9 -0.000097772 -0.000169346 0.002200258 4 9 0.000019497 -0.002620644 0.000332589 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083427 RMS 0.002026494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196300 RMS 0.001143378 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -4.95D-05 DEPred=-3.49D-05 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 8.10D-02 DXNew= 1.4270D+00 2.4314D-01 Trust test= 1.42D+00 RLast= 8.10D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.52303 R2 0.01631 0.68666 R3 -0.05183 0.01631 0.52303 A1 0.02796 0.01900 0.02796 0.21736 A2 0.06166 0.17257 0.06166 0.00616 0.23372 A3 0.01953 0.00951 0.01953 -0.02476 -0.01040 D1 -0.02709 -0.05394 -0.02709 -0.01431 -0.03622 A3 D1 A3 0.23534 D1 -0.01191 0.01440 ITU= 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00462 0.15090 0.25072 0.48769 0.57486 Eigenvalues --- 0.75120 RFO step: Lambda=-3.41963569D-05 EMin= 4.62053890D-03 Quartic linear search produced a step of 0.51007. Iteration 1 RMS(Cart)= 0.00732761 RMS(Int)= 0.00267562 Iteration 2 RMS(Cart)= 0.00041339 RMS(Int)= 0.00001088 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00001081 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001081 ClnCor: largest displacement from symmetrization is 5.11D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26187 0.00132 -0.00176 0.00165 -0.00025 3.26162 R2 3.11091 0.00220 -0.00272 0.00202 -0.00070 3.11022 R3 3.26187 0.00132 -0.00176 0.00165 -0.00025 3.26162 A1 1.52675 0.00022 -0.00372 -0.00210 -0.00566 1.52109 A2 3.04565 0.00049 -0.00653 -0.00234 -0.00899 3.03666 A3 1.52675 0.00021 -0.00372 -0.00160 -0.00566 1.52109 D1 0.40744 -0.00072 -0.04031 -0.04082 -0.08153 0.32591 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.009364 0.001800 NO RMS Displacement 0.007510 0.001200 NO Predicted change in Energy=-2.714696D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.317998 0.545324 -0.060719 2 9 0 -0.168866 1.417199 0.029042 3 9 0 1.157249 0.266898 1.553431 4 9 0 2.816497 -0.306401 0.029042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.725975 0.000000 3 F 1.645856 2.324981 0.000000 4 F 1.725975 3.447200 2.324981 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.107654 0.356003 0.000000 2 9 0 0.107654 0.265491 1.723600 3 9 0 -0.418655 -1.203433 0.000000 4 9 0 0.107654 0.265491 -1.723600 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0256277 4.4764657 3.3322372 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.3173654763 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= 5.03D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999151 0.000000 0.000000 -0.041200 Ang= -4.72 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.465191836 A.U. after 9 cycles NFock= 9 Conv=0.49D-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 0.002029532 0.003515253 -0.002084409 2 9 -0.002070323 -0.000949143 -0.000338275 3 9 -0.000172389 -0.000298586 0.002760958 4 9 0.000213180 -0.002267524 -0.000338275 ------------------------------------------------------------------- Cartesian Forces: Max 0.003515253 RMS 0.001806599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002775076 RMS 0.001435769 Search for a local minimum. Step number 9 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 4 5 6 7 8 9 DE= -4.11D-05 DEPred=-2.71D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 1.4270D+00 2.4724D-01 Trust test= 1.52D+00 RLast= 8.24D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49119 R2 -0.02707 0.66873 R3 -0.08367 -0.02707 0.49119 A1 0.03780 0.06352 0.03780 0.23779 A2 0.06370 0.24326 0.06370 0.05656 0.34810 A3 0.03246 0.05816 0.03246 -0.00528 0.03972 D1 -0.01331 -0.03371 -0.01331 -0.01747 -0.03578 A3 D1 A3 0.25352 D1 -0.01660 0.00770 ITU= 1 1 1 1 1 1 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00250 0.17483 0.25072 0.46707 0.57486 Eigenvalues --- 0.81752 RFO step: Lambda=-2.81825567D-05 EMin= 2.50404540D-03 Quartic linear search produced a step of 0.64087. Iteration 1 RMS(Cart)= 0.00539066 RMS(Int)= 0.00150788 Iteration 2 RMS(Cart)= 0.00026673 RMS(Int)= 0.00005153 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00005153 ClnCor: largest displacement from symmetrization is 2.86D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26162 0.00129 -0.00016 0.00243 0.00219 3.26381 R2 3.11022 0.00278 -0.00045 0.00342 0.00297 3.11319 R3 3.26162 0.00129 -0.00016 0.00243 0.00219 3.26381 A1 1.52109 0.00068 -0.00363 -0.00031 -0.00375 1.51734 A2 3.03666 0.00145 -0.00576 0.00057 -0.00534 3.03132 A3 1.52109 0.00067 -0.00363 -0.00003 -0.00375 1.51734 D1 0.32591 -0.00064 -0.05225 -0.02599 -0.07840 0.24751 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.001436 0.000300 NO Maximum Displacement 0.007261 0.001800 NO RMS Displacement 0.005505 0.001200 NO Predicted change in Energy=-3.294390D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.320217 0.549166 -0.063557 2 9 0 -0.170947 1.415411 0.031509 3 9 0 1.157608 0.267519 1.551452 4 9 0 2.815989 -0.309098 0.031509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.727133 0.000000 3 F 1.647428 2.322271 0.000000 4 F 1.727133 3.449017 2.322271 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.082438 0.365671 0.000000 2 9 0 0.082438 0.270493 1.724508 3 9 0 -0.320591 -1.231698 0.000000 4 9 0 0.082438 0.270493 -1.724508 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0503600 4.4719755 3.3311151 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.2440147843 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= 5.05D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999204 0.000000 0.000000 -0.039903 Ang= -4.57 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.465233342 A.U. after 9 cycles NFock= 9 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 0.001533976 0.002656925 -0.000669505 2 9 -0.001332949 -0.000835656 -0.000758221 3 9 -0.000143803 -0.000249074 0.002185947 4 9 -0.000057225 -0.001572196 -0.000758221 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656925 RMS 0.001317245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002199773 RMS 0.001279296 Search for a local minimum. Step number 10 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 4 5 6 7 8 9 10 DE= -4.15D-05 DEPred=-3.29D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 7.89D-02 DXNew= 1.4270D+00 2.3664D-01 Trust test= 1.26D+00 RLast= 7.89D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46737 R2 -0.10863 0.48298 R3 -0.10749 -0.10863 0.46737 A1 0.00851 0.02574 0.00851 0.24357 A2 -0.01395 0.13077 -0.01395 0.06307 0.34409 A3 0.00615 0.02623 0.00615 0.00137 0.04905 D1 -0.00143 -0.00649 -0.00143 -0.01141 -0.01859 A3 D1 A3 0.26087 D1 -0.01135 0.00363 ITU= 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.22354 0.25072 0.37114 0.57486 Eigenvalues --- 0.63900 RFO step: Lambda=-3.78489581D-05 EMin= 2.01140077D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.01205900 RMS(Int)= 0.00681021 Iteration 2 RMS(Cart)= 0.00141913 RMS(Int)= 0.00055762 Iteration 3 RMS(Cart)= 0.00002038 RMS(Int)= 0.00055739 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055739 ClnCor: largest displacement from symmetrization is 1.56D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26381 0.00069 0.00438 -0.00175 0.00258 3.26639 R2 3.11319 0.00220 0.00594 -0.00098 0.00496 3.11815 R3 3.26381 0.00069 0.00438 -0.00175 0.00258 3.26639 A1 1.51734 0.00093 -0.00750 0.00194 -0.00465 1.51269 A2 3.03132 0.00192 -0.01068 0.00552 -0.00605 3.02527 A3 1.51734 0.00092 -0.00750 0.00209 -0.00465 1.51269 D1 0.24751 -0.00051 -0.15680 -0.04892 -0.20574 0.04177 Item Value Threshold Converged? Maximum Force 0.002200 0.000450 NO RMS Force 0.001279 0.000300 NO Maximum Displacement 0.022250 0.001800 NO RMS Displacement 0.012688 0.001200 NO Predicted change in Energy=-4.393335D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.327014 0.560940 -0.065608 2 9 0 -0.175596 1.409495 0.033515 3 9 0 1.158251 0.268633 1.549557 4 9 0 2.813189 -0.316081 0.033515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728499 0.000000 3 F 1.650055 2.319288 0.000000 4 F 1.728499 3.451152 2.319288 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.014069 0.378322 0.000000 2 9 0 0.014069 0.277846 1.725576 3 9 0 -0.054713 -1.270299 0.000000 4 9 0 0.014069 0.277846 -1.725576 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0706299 4.4668420 3.3291400 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 192.1314813919 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= 5.08D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994459 0.000000 0.000000 -0.105123 Ang= -12.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=3290064. 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) = -759.465284000 A.U. after 12 cycles NFock= 12 Conv=0.27D-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 0.000151138 0.000261779 0.001089362 2 9 -0.000041511 -0.000025532 -0.001135602 3 9 -0.000108271 -0.000187531 0.001181842 4 9 -0.000001356 -0.000048716 -0.001135602 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181842 RMS 0.000664935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002424550 RMS 0.001211031 Search for a local minimum. Step number 11 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 5 6 7 8 9 10 11 DE= -5.07D-05 DEPred=-4.39D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-01 DXNew= 1.4270D+00 6.1809D-01 Trust test= 1.15D+00 RLast= 2.06D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47248 R2 -0.11158 0.44633 R3 -0.10238 -0.11158 0.47248 A1 -0.00039 0.00476 -0.00039 0.24189 A2 -0.03501 0.07698 -0.03501 0.05495 0.31676 A3 -0.00226 0.00674 -0.00226 0.00022 0.04214 D1 -0.00051 0.00059 -0.00051 -0.00561 -0.00809 A3 D1 A3 0.26023 D1 -0.00562 0.00253 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.24504 0.25076 0.33457 0.57486 Eigenvalues --- 0.59693 RFO step: Lambda=-2.62768912D-05 EMin= 2.15132562D-03 Quartic linear search produced a step of -0.01140. Iteration 1 RMS(Cart)= 0.00453036 RMS(Int)= 0.00002629 Iteration 2 RMS(Cart)= 0.00001129 RMS(Int)= 0.00000556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000556 ClnCor: largest displacement from symmetrization is 9.59D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26639 -0.00004 -0.00003 0.00118 0.00112 3.26751 R2 3.11815 0.00120 -0.00006 0.00211 0.00205 3.12020 R3 3.26639 -0.00004 -0.00003 0.00118 0.00112 3.26751 A1 1.51269 0.00121 0.00005 0.00318 0.00326 1.51595 A2 3.02527 0.00242 0.00007 0.00648 0.00653 3.03180 A3 1.51269 0.00121 0.00005 0.00328 0.00326 1.51595 D1 0.04177 -0.00009 0.00235 -0.00330 -0.00096 0.04080 Item Value Threshold Converged? Maximum Force 0.002425 0.000450 NO RMS Force 0.001211 0.000300 NO Maximum Displacement 0.006700 0.001800 NO RMS Displacement 0.004518 0.001200 NO Predicted change in Energy=-1.314228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.326865 0.560682 -0.063079 2 9 0 -0.176127 1.410398 0.030497 3 9 0 1.157879 0.267989 1.553102 4 9 0 2.814237 -0.316090 0.030497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.729092 0.000000 3 F 1.651141 2.324434 0.000000 4 F 1.729092 3.452975 2.324434 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.013757 0.376264 0.000000 2 9 0 0.013757 0.281393 1.726488 3 9 0 -0.053498 -1.273506 0.000000 4 9 0 0.013757 0.281393 -1.726488 --------------------------------------------------------------------- Rotational constants (GHZ): 13.0124177 4.4621279 3.3227354 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.9786573060 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= 5.07D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000528 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.465304215 A.U. after 9 cycles NFock= 9 Conv=0.39D-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 0.000141368 0.000244856 0.000995299 2 9 0.000157979 -0.000222874 -0.000698363 3 9 -0.000027343 -0.000047360 0.000401428 4 9 -0.000272004 0.000025377 -0.000698363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000995299 RMS 0.000443413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001428518 RMS 0.000696033 Search for a local minimum. Step number 12 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 5 6 7 8 9 10 11 12 DE= -2.02D-05 DEPred=-1.31D-05 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 8.46D-03 DXNew= 1.4270D+00 2.5388D-02 Trust test= 1.54D+00 RLast= 8.46D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48500 R2 -0.08067 0.46295 R3 -0.08987 -0.08067 0.48500 A1 0.00832 -0.02095 0.00832 0.21198 A2 -0.01280 0.02434 -0.01280 -0.01195 0.16641 A3 0.00626 -0.01800 0.00626 -0.02864 -0.02239 D1 -0.00152 0.00409 -0.00152 -0.00203 0.00046 A3 D1 A3 0.23239 D1 -0.00218 0.00208 ITU= 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.15240 0.25079 0.31007 0.54825 Eigenvalues --- 0.57486 RFO step: Lambda=-6.34938584D-06 EMin= 2.01877166D-03 Quartic linear search produced a step of 1.21327. Iteration 1 RMS(Cart)= 0.00573870 RMS(Int)= 0.00036800 Iteration 2 RMS(Cart)= 0.00050037 RMS(Int)= 0.00001852 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00001852 ClnCor: largest displacement from symmetrization is 2.77D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26751 -0.00028 0.00136 -0.00190 -0.00053 3.26698 R2 3.12020 0.00040 0.00249 -0.00156 0.00093 3.12113 R3 3.26751 -0.00028 0.00136 -0.00190 -0.00053 3.26698 A1 1.51595 0.00071 0.00396 0.00059 0.00457 1.52051 A2 3.03180 0.00143 0.00793 0.00132 0.00922 3.04102 A3 1.51595 0.00071 0.00396 0.00056 0.00457 1.52051 D1 0.04080 -0.00008 -0.00117 -0.03630 -0.03747 0.00333 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.008029 0.001800 NO RMS Displacement 0.006209 0.001200 NO Predicted change in Energy=-1.155426D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.327659 0.562056 -0.058841 2 9 0 -0.176456 1.410110 0.026249 3 9 0 1.157501 0.267334 1.557349 4 9 0 2.814152 -0.316519 0.026249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728814 0.000000 3 F 1.651631 2.330160 0.000000 4 F 1.728814 3.453257 2.330160 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001125 0.373380 0.000000 2 9 0 0.001125 0.286485 1.726628 3 9 0 -0.004374 -1.278242 0.000000 4 9 0 0.001125 0.286485 -1.726628 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9470289 4.4614121 3.3180474 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8875551151 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= 5.05D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999816 0.000000 0.000000 -0.019204 Ang= -2.20 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.465316742 A.U. after 9 cycles NFock= 9 Conv=0.43D-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 -0.000005005 -0.000008669 0.000223237 2 9 0.000104815 -0.000071733 -0.000047179 3 9 0.000014720 0.000025496 -0.000128879 4 9 -0.000114530 0.000054906 -0.000047179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223237 RMS 0.000093152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132180 RMS 0.000093205 Search for a local minimum. Step number 13 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 6 7 8 9 10 11 12 13 DE= -1.25D-05 DEPred=-1.16D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.4270D+00 1.1743D-01 Trust test= 1.08D+00 RLast= 3.91D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48272 R2 -0.07881 0.47184 R3 -0.09214 -0.07881 0.48272 A1 0.01208 -0.01887 0.01208 0.20727 A2 -0.00390 0.03540 -0.00390 -0.01710 0.16453 A3 0.00997 -0.01620 0.00997 -0.03353 -0.02789 D1 -0.00155 0.00402 -0.00155 -0.00179 0.00007 A3 D1 A3 0.22732 D1 -0.00187 0.00180 ITU= 1 1 1 1 1 1 1 1 Eigenvalues --- 0.00174 0.13952 0.25079 0.31391 0.55003 Eigenvalues --- 0.57486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.19762271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06242 -0.06242 Iteration 1 RMS(Cart)= 0.00041482 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 1.58D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26698 -0.00013 -0.00003 -0.00040 -0.00044 3.26655 R2 3.12113 -0.00013 0.00006 -0.00049 -0.00043 3.12070 R3 3.26698 -0.00013 -0.00003 -0.00040 -0.00044 3.26655 A1 1.52051 0.00004 0.00029 0.00003 0.00031 1.52083 A2 3.04102 0.00008 0.00058 0.00005 0.00063 3.04165 A3 1.52051 0.00004 0.00029 0.00003 0.00031 1.52083 D1 0.00333 -0.00001 -0.00234 -0.00033 -0.00266 0.00067 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000677 0.001800 YES RMS Displacement 0.000417 0.001200 YES Predicted change in Energy=-1.316746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7288 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6516 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7288 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 87.119 -DE/DX = 0.0 ! ! A2 A(2,1,4) 174.2379 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 87.119 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 0.191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.327659 0.562056 -0.058841 2 9 0 -0.176456 1.410110 0.026249 3 9 0 1.157501 0.267334 1.557349 4 9 0 2.814152 -0.316519 0.026249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728814 0.000000 3 F 1.651631 2.330160 0.000000 4 F 1.728814 3.453257 2.330160 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001125 0.373380 0.000000 2 9 0 0.001125 0.286485 1.726628 3 9 0 -0.004374 -1.278242 0.000000 4 9 0 0.001125 0.286485 -1.726628 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9470289 4.4614121 3.3180474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79318 -24.77818 -24.69690 -24.69690 -9.68447 Alpha occ. eigenvalues -- -7.45030 -7.44827 -7.43168 -1.28150 -1.17362 Alpha occ. eigenvalues -- -1.17136 -0.89013 -0.59469 -0.58885 -0.53813 Alpha occ. eigenvalues -- -0.47539 -0.43663 -0.41260 -0.40890 -0.39197 Alpha occ. eigenvalues -- -0.37440 -0.33462 Alpha virt. eigenvalues -- -0.15094 -0.05216 0.28396 0.34766 0.38096 Alpha virt. eigenvalues -- 0.39095 0.59828 0.64046 0.65986 0.77356 Alpha virt. eigenvalues -- 0.80420 1.06253 1.12230 1.12574 1.16583 Alpha virt. eigenvalues -- 1.20776 1.23709 1.24920 1.25822 1.36175 Alpha virt. eigenvalues -- 1.47527 1.54910 1.78133 1.78287 1.78353 Alpha virt. eigenvalues -- 1.81983 1.82387 1.84526 1.84905 1.87466 Alpha virt. eigenvalues -- 1.89361 1.92714 1.94212 1.94993 1.99870 Alpha virt. eigenvalues -- 2.21520 2.32014 2.60784 3.64108 3.80979 Alpha virt. eigenvalues -- 4.20881 4.30338 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79318 -24.77818 -24.69690 -24.69690 -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 -0.00004 4 2PY -0.00008 0.00011 0.00001 0.00000 -0.01150 5 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 8 3PY 0.00001 -0.00028 -0.00005 0.00000 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 10 4S 0.00149 -0.00067 -0.00059 0.00000 -0.01072 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00758 0.00067 0.00025 0.00000 -0.01444 16 5ZZ 0.00757 0.00020 0.00082 0.00000 -0.01404 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.70220 0.70209 -0.00008 21 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0.00003 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00001 0.00029 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00032 47 4XY 0.00000 0.00152 48 4XZ 0.00000 0.00000 0.00004 49 4YZ 0.00000 0.00000 0.00000 0.00162 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 0.00001 0.00000 0.00000 0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 -0.00003 -0.04133 56 3PX 0.00000 -0.00002 0.00004 0.00000 0.00000 57 3PY 0.00021 0.00000 0.00000 0.00029 0.00000 58 3PZ 0.00011 0.00000 0.00000 0.00009 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00056 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 51 52 53 54 55 51 2S 0.55164 52 2PX 0.00000 0.88669 53 2PY 0.00000 0.00000 0.84673 54 2PZ 0.00000 0.00000 0.00000 0.63622 55 3S 0.45236 0.00000 0.00000 0.00000 0.66094 56 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30314 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.22864 0.00000 59 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 60 4YY 0.00136 0.00000 0.00000 0.00000 0.00127 61 4ZZ 0.00780 0.00000 0.00000 0.00000 0.00962 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 0.46616 57 3PY 0.00000 0.43581 58 3PZ 0.00000 0.00000 0.33201 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00010 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 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 0.00419 62 4XY 0.00000 0.00002 63 4XZ 0.00000 0.00000 0.00107 64 4YZ 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98761 5 2PZ 1.98700 6 3S 1.61556 7 3PX 1.52673 8 3PY 0.81279 9 3PZ 0.78922 10 4S 0.38573 11 4PX 0.48730 12 4PY 0.18011 13 4PZ 0.07873 14 5XX -0.01420 15 5YY 0.03142 16 5ZZ 0.03835 17 5XY 0.01258 18 5XZ 0.01964 19 5YZ 0.03080 20 2 F 1S 1.99332 21 2S 0.95164 22 2PX 1.20621 23 2PY 1.15612 24 2PZ 0.89380 25 3S 1.00763 26 3PX 0.77657 27 3PY 0.75824 28 3PZ 0.60478 29 4XX 0.00225 30 4YY 0.00392 31 4ZZ 0.03398 32 4XY 0.00006 33 4XZ 0.00288 34 4YZ 0.00278 35 3 F 1S 1.99343 36 2S 0.97290 37 2PX 1.23281 38 2PY 0.78991 39 2PZ 1.21663 40 3S 0.97709 41 3PX 0.75044 42 3PY 0.52103 43 3PZ 0.74198 44 4XX 0.00526 45 4YY 0.04389 46 4ZZ 0.00573 47 4XY 0.00429 48 4XZ 0.00013 49 4YZ 0.00401 50 4 F 1S 1.99332 51 2S 0.95164 52 2PX 1.20621 53 2PY 1.15612 54 2PZ 0.89380 55 3S 1.00763 56 3PX 0.77657 57 3PY 0.75824 58 3PZ 0.60478 59 4XX 0.00225 60 4YY 0.00392 61 4ZZ 0.03398 62 4XY 0.00006 63 4XZ 0.00288 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778096 0.039361 0.095308 0.039361 2 F 0.039361 9.374251 -0.020543 0.001110 3 F 0.095308 -0.020543 9.205295 -0.020543 4 F 0.039361 0.001110 -0.020543 9.374251 Mulliken charges: 1 1 Cl 1.047874 2 F -0.394178 3 F -0.259518 4 F -0.394178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047874 2 F -0.394178 3 F -0.259518 4 F -0.394178 Electronic spatial extent (au): = 318.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.8408 Z= 0.0000 Tot= 0.8408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4527 YY= -24.7900 ZZ= -31.8574 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9140 YY= 2.5767 ZZ= -4.4907 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0114 YYY= -1.7173 ZZZ= 0.0000 XYY= 0.0022 XXY= -1.2130 XXZ= 0.0000 XZZ= -0.0096 YZZ= -2.7195 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4472 YYYY= -72.1734 ZZZZ= -202.8734 XXXY= -0.1000 XXXZ= 0.0000 YYYX= -0.0836 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9430 XXZZ= -34.8206 YYZZ= -44.7809 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0342 N-N= 1.918875551151D+02 E-N=-2.190398785281D+03 KE= 7.561116203263D+02 Symmetry A' KE= 6.080768324446D+02 Symmetry A" KE= 1.480347878817D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793177 136.910369 2 O -24.778184 37.085296 3 O -24.696900 37.086212 4 O -24.696898 37.081999 5 O -9.684473 21.571915 6 O -7.450297 20.540520 7 O -7.448270 20.546533 8 O -7.431676 20.575531 9 O -1.281505 3.488913 10 O -1.173624 3.849309 11 O -1.171355 3.746373 12 O -0.890134 4.003582 13 O -0.594692 2.995876 14 O -0.588846 3.012860 15 O -0.538129 2.573925 16 O -0.475390 3.096230 17 O -0.436633 3.207521 18 O -0.412598 3.175100 19 O -0.408902 3.145258 20 O -0.391973 3.394155 21 O -0.374395 3.482786 22 O -0.334619 3.485547 23 V -0.150938 3.927510 24 V -0.052158 4.418470 25 V 0.283961 1.864943 26 V 0.347664 2.482765 27 V 0.380962 2.432043 28 V 0.390945 2.033977 29 V 0.598275 3.038712 30 V 0.640464 2.837168 31 V 0.659858 2.819867 32 V 0.773558 2.856249 33 V 0.804201 3.278290 34 V 1.062534 3.376501 35 V 1.122299 4.019339 36 V 1.125739 4.183373 37 V 1.165828 3.787741 38 V 1.207758 4.415928 39 V 1.237088 4.401321 40 V 1.249198 4.362148 41 V 1.258217 4.580029 42 V 1.361745 4.415515 43 V 1.475274 3.217416 44 V 1.549097 3.281254 45 V 1.781331 2.794373 46 V 1.782873 2.998429 47 V 1.783529 2.899955 48 V 1.819831 2.904937 49 V 1.823867 3.353640 50 V 1.845255 2.816935 51 V 1.849050 2.821610 52 V 1.874663 2.916824 53 V 1.893615 3.109606 54 V 1.927140 3.158760 55 V 1.942123 3.116143 56 V 1.949928 3.246432 57 V 1.998704 3.365444 58 V 2.215204 5.163449 59 V 2.320138 5.615163 60 V 2.607837 5.195678 61 V 3.641077 10.744061 62 V 3.809792 11.115528 63 V 4.208808 12.138068 64 V 4.303382 14.258829 Total kinetic energy from orbitals= 7.561116203263D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75714 2 Cl 1 S Cor( 2S) 1.99998 -10.65187 3 Cl 1 S Val( 3S) 1.89527 -0.93773 4 Cl 1 S Ryd( 4S) 0.01296 0.38913 5 Cl 1 S Ryd( 5S) 0.00001 4.15142 6 Cl 1 px Cor( 2p) 2.00000 -7.43019 7 Cl 1 px Val( 3p) 1.99694 -0.44423 8 Cl 1 px Ryd( 4p) 0.00245 0.38481 9 Cl 1 py Cor( 2p) 1.99998 -7.44581 10 Cl 1 py Val( 3p) 0.95320 -0.38557 11 Cl 1 py Ryd( 4p) 0.00755 0.41605 12 Cl 1 pz Cor( 2p) 1.99998 -7.44716 13 Cl 1 pz Val( 3p) 0.84479 -0.34303 14 Cl 1 pz Ryd( 4p) 0.00509 0.50423 15 Cl 1 dxy Ryd( 3d) 0.00396 0.71782 16 Cl 1 dxz Ryd( 3d) 0.00686 0.72586 17 Cl 1 dyz Ryd( 3d) 0.01164 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.00608 0.78962 19 Cl 1 dz2 Ryd( 3d) 0.02900 0.85087 20 F 2 S Cor( 1S) 1.99999 -24.56098 21 F 2 S Val( 2S) 1.96195 -1.23784 22 F 2 S Ryd( 3S) 0.00059 1.58150 23 F 2 S Ryd( 4S) 0.00002 3.65316 24 F 2 px Val( 2p) 1.99538 -0.39931 25 F 2 px Ryd( 3p) 0.00009 1.22998 26 F 2 py Val( 2p) 1.93519 -0.39798 27 F 2 py Ryd( 3p) 0.00018 1.25884 28 F 2 pz Val( 2p) 1.55633 -0.39977 29 F 2 pz Ryd( 3p) 0.00018 1.61163 30 F 2 dxy Ryd( 3d) 0.00001 1.84076 31 F 2 dxz Ryd( 3d) 0.00113 1.86344 32 F 2 dyz Ryd( 3d) 0.00123 1.87282 33 F 2 dx2y2 Ryd( 3d) 0.00002 1.85231 34 F 2 dz2 Ryd( 3d) 0.00199 2.13441 35 F 3 S Cor( 1S) 1.99998 -24.62897 36 F 3 S Val( 2S) 1.95243 -1.31284 37 F 3 S Ryd( 3S) 0.00024 1.66225 38 F 3 S Ryd( 4S) 0.00001 3.43074 39 F 3 px Val( 2p) 1.99488 -0.46601 40 F 3 px Ryd( 3p) 0.00005 1.19196 41 F 3 py Val( 2p) 1.39056 -0.46669 42 F 3 py Ryd( 3p) 0.00012 1.56699 43 F 3 pz Val( 2p) 1.97088 -0.46352 44 F 3 pz Ryd( 3p) 0.00063 1.25207 45 F 3 dxy Ryd( 3d) 0.00161 1.82723 46 F 3 dxz Ryd( 3d) 0.00003 1.78863 47 F 3 dyz Ryd( 3d) 0.00174 1.84436 48 F 3 dx2y2 Ryd( 3d) 0.00183 2.08218 49 F 3 dz2 Ryd( 3d) 0.00075 1.89915 50 F 4 S Cor( 1S) 1.99999 -24.56098 51 F 4 S Val( 2S) 1.96195 -1.23784 52 F 4 S Ryd( 3S) 0.00059 1.58150 53 F 4 S Ryd( 4S) 0.00002 3.65316 54 F 4 px Val( 2p) 1.99538 -0.39931 55 F 4 px Ryd( 3p) 0.00009 1.22998 56 F 4 py Val( 2p) 1.93519 -0.39798 57 F 4 py Ryd( 3p) 0.00018 1.25884 58 F 4 pz Val( 2p) 1.55633 -0.39977 59 F 4 pz Ryd( 3p) 0.00018 1.61163 60 F 4 dxy Ryd( 3d) 0.00001 1.84076 61 F 4 dxz Ryd( 3d) 0.00113 1.86344 62 F 4 dyz Ryd( 3d) 0.00123 1.87282 63 F 4 dx2y2 Ryd( 3d) 0.00002 1.85231 64 F 4 dz2 Ryd( 3d) 0.00199 2.13441 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22427 9.99993 5.69020 0.08559 15.77573 F 2 -0.45427 1.99999 7.44884 0.00543 9.45427 F 3 -0.31574 1.99998 7.30875 0.00701 9.31574 F 4 -0.45427 1.99999 7.44884 0.00543 9.45427 ======================================================================= * Total * 0.00000 15.99990 27.89663 0.10347 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89663 ( 99.6308% of 28) Natural Minimal Basis 43.89653 ( 99.7648% of 44) Natural Rydberg Basis 0.10347 ( 0.2352% 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( 1.96)2p( 5.49) F 3 [core]2S( 1.95)2p( 5.36)3d( 0.01) 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 43.45056 0.54944 8 3 0 11 2 3 0.14 2(2) 1.90 43.45056 0.54944 8 3 0 11 2 3 0.14 3(1) 1.80 43.45056 0.54944 8 3 0 11 0 3 0.14 4(2) 1.80 43.45056 0.54944 8 3 0 11 0 3 0.14 5(1) 1.70 43.45056 0.54944 8 3 0 11 0 3 0.14 6(2) 1.70 43.45056 0.54944 8 3 0 11 0 3 0.14 7(1) 1.60 43.45056 0.54944 8 3 0 11 0 3 0.14 8(2) 1.60 43.45056 0.54944 8 3 0 11 0 3 0.14 9(1) 1.50 42.87248 1.12752 8 1 0 13 0 2 0.65 10(2) 1.50 42.87248 1.12752 8 1 0 13 0 2 0.65 11(1) 1.90 43.45056 0.54944 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 27.45066 ( 98.038% of 28) ================== ============================ Total Lewis 43.45056 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51287 ( 1.166% of 44) Rydberg non-Lewis 0.03658 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54944 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85705) BD ( 1)Cl 1 - F 2 ( 20.01%) 0.4474*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2386 -0.0018 0.0000 0.0009 0.0007 0.0000 0.2662 0.1726 0.0000 -0.7052 0.0479 0.0007 0.0001 0.0187 -0.1065 -0.5658 ( 79.99%) 0.8943* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0003 0.0000 0.0348 -0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 -0.0001 -0.0363 2. (1.90739) BD ( 1)Cl 1 - F 3 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 -0.0028 0.0006 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.1456 -0.3588 ( 68.08%) 0.8251* F 3 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0032 0.0000 0.9627 0.0013 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0372 -0.0219 3. (1.85705) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4474*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2386 0.0018 0.0000 -0.0009 -0.0007 0.0000 -0.2662 -0.1726 0.0000 -0.7052 0.0479 -0.0007 0.0001 0.0187 0.1065 0.5658 ( 79.99%) 0.8943* F 4 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 -0.0003 0.0000 -0.0348 0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 0.0001 0.0363 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. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99999) 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 0.0050 0.0001 0.0000 0.0000 -0.9994 -0.0325 0.0000 0.0048 0.0002 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0001 -0.0001 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0062 0.0002 0.0000 0.2988 0.0157 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0041 -0.0266 14. (1.99937) LP ( 1) F 2 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 -0.0004 0.0000 -0.1381 0.0003 0.2764 -0.0037 0.0000 0.0000 0.0035 -0.0006 0.0010 15. (1.99633) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9998 -0.0012 -0.0031 0.0000 -0.0002 0.0000 0.0011 -0.0218 0.0001 0.0000 0.0000 16. (1.93562) LP ( 3) F 2 s( 2.03%)p48.28( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0008 -0.0004 0.0031 0.0000 0.9895 -0.0012 0.0048 0.0005 0.0000 -0.0001 -0.0239 -0.0020 -0.0003 17. (1.99938) LP ( 1) F 3 s( 92.85%)p 0.08( 7.15%)d 0.00( 0.00%) 0.0000 0.9636 -0.0008 0.0003 -0.0009 0.0000 -0.2674 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0007 18. (1.99622) LP ( 2) F 3 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 -0.0033 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0002 0.0000 19. (1.97239) LP ( 3) F 3 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 0.0000 0.0000 0.9996 -0.0017 0.0000 0.0001 0.0277 0.0000 0.0000 20. (1.99937) LP ( 1) F 4 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 -0.0004 0.0000 -0.1381 0.0003 -0.2764 0.0037 0.0000 0.0000 -0.0035 -0.0006 0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9998 -0.0012 -0.0031 0.0000 0.0002 0.0000 0.0011 0.0218 -0.0001 0.0000 0.0000 22. (1.93562) LP ( 3) F 4 s( 2.03%)p48.28( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0008 -0.0004 0.0031 0.0000 0.9895 -0.0012 -0.0048 -0.0005 0.0000 0.0001 0.0239 -0.0020 -0.0003 23. (0.01127) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.60%)d61.62( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.1215 0.0000 0.0032 0.9920 0.0000 0.0000 24. (0.00811) RY*( 2)Cl 1 s( 21.47%)p 2.30( 49.42%)d 1.36( 29.11%) 0.0000 0.0000 0.0331 0.4622 0.0010 0.0000 -0.0004 -0.0022 0.0000 -0.1103 -0.6943 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.5117 -0.1712 25. (0.00686) 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 -0.0004 0.0000 1.0000 -0.0032 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 0.0001 0.0000 0.0000 0.0079 0.0938 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0067 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0640 0.9903 0.0000 0.0000 -0.1236 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.47%)p 0.79( 13.84%)d 3.93( 68.70%) 0.0000 0.0000 0.0092 0.4065 0.0967 0.0000 0.0001 -0.0030 0.0000 0.0034 -0.3720 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 -0.8022 0.2085 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0000 0.0009 0.0003 0.0000 -0.0334 0.9951 0.0000 0.0001 -0.0037 0.0000 0.0000 0.0000 -0.0934 0.0000 0.0000 -0.0019 0.0007 30. (0.00015) RY*( 8)Cl 1 s( 50.19%)p 0.59( 29.61%)d 0.40( 20.20%) 0.0000 0.0000 0.0094 0.7051 0.0683 0.0000 -0.0002 0.0014 0.0000 -0.0553 0.5414 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 0.2167 0.3937 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0243 0.0000 -0.0002 0.0071 -0.0903 -0.0023 -0.3930 0.0002 0.0010 0.2763 -0.0306 -0.3037 33. (0.00021) RY*( 2) F 2 s( 4.10%)p19.40( 79.53%)d 4.00( 16.38%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0038 -0.0067 0.8664 0.0045 -0.2109 -0.0015 0.0009 -0.3587 0.1821 0.0441 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0005 0.0004 -0.0207 -0.3769 0.0001 0.0032 0.0000 -0.0006 0.0863 -0.9220 0.0023 0.0008 0.0004 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 36. (0.00004) RY*( 5) F 2 s( 7.56%)p 4.41( 33.34%)d 7.82( 59.10%) 37. (0.00004) RY*( 6) F 2 s( 8.58%)p 1.16( 9.98%)d 9.49( 81.44%) 38. (0.00002) RY*( 7) F 2 s( 66.12%)p 0.05( 3.34%)d 0.46( 30.54%) 39. (0.00000) RY*( 8) F 2 s( 40.61%)p 1.32( 53.59%)d 0.14( 5.80%) 40. (0.00000) RY*( 9) F 2 s( 6.25%)p 0.66( 4.14%)d14.33( 89.61%) 41. (0.00001) RY*(10) F 2 s( 0.00%)p 1.00( 1.62%)d60.79( 98.38%) 42. (0.00077) RY*( 1) F 3 s( 0.00%)p 1.00( 78.03%)d 0.28( 21.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8832 0.0000 0.0017 0.4688 0.0000 0.0000 43. (0.00034) RY*( 2) F 3 s( 66.54%)p 0.41( 27.26%)d 0.09( 6.20%) 0.0000 -0.0013 0.8147 0.0419 -0.0002 -0.0014 -0.0018 0.5221 0.0000 0.0000 0.0066 0.0000 0.0000 0.1231 -0.2163 44. (0.00032) RY*( 3) F 3 s( 0.00%)p 1.00( 13.52%)d 6.39( 86.47%) 0.0000 0.0000 0.0065 0.0004 0.0239 0.3670 -0.0001 0.0031 0.0000 0.0000 -0.9299 0.0000 0.0000 -0.0052 -0.0019 45. (0.00008) RY*( 4) F 3 s( 0.00%)p 1.00( 22.05%)d 3.53( 77.95%) 46. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00004) RY*( 6) F 3 s( 5.67%)p 0.16( 0.92%)d16.49( 93.42%) 48. (0.00002) RY*( 7) F 3 s( 11.03%)p 1.26( 13.89%)d 6.81( 75.08%) 49. (0.00000) RY*( 8) F 3 s( 85.34%)p 0.00( 0.40%)d 0.17( 14.26%) 50. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 86.54%)d 0.16( 13.46%) 51. (0.00000) RY*(10) F 3 s( 31.43%)p 1.84( 57.71%)d 0.35( 10.86%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0243 0.0000 -0.0002 0.0071 -0.0903 0.0023 0.3930 0.0002 -0.0010 -0.2763 -0.0306 -0.3037 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.40( 79.53%)d 4.00( 16.38%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0038 -0.0067 0.8664 -0.0045 0.2109 -0.0015 -0.0009 0.3587 0.1821 0.0441 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0005 0.0004 -0.0207 -0.3769 0.0001 0.0032 0.0000 0.0006 0.0863 0.9220 -0.0023 0.0008 0.0004 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( 7.56%)p 4.41( 33.34%)d 7.82( 59.10%) 57. (0.00004) RY*( 6) F 4 s( 8.58%)p 1.16( 9.98%)d 9.49( 81.44%) 58. (0.00002) RY*( 7) F 4 s( 66.12%)p 0.05( 3.34%)d 0.46( 30.54%) 59. (0.00000) RY*( 8) F 4 s( 40.61%)p 1.32( 53.59%)d 0.14( 5.80%) 60. (0.00000) RY*( 9) F 4 s( 6.25%)p 0.66( 4.14%)d14.33( 89.61%) 61. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 1.62%)d60.79( 98.38%) 62. (0.18180) BD*( 1)Cl 1 - F 2 ( 79.99%) 0.8943*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2386 -0.0018 0.0000 0.0009 0.0007 0.0000 0.2662 0.1726 0.0000 -0.7052 0.0479 0.0007 0.0001 0.0187 -0.1065 -0.5658 ( 20.01%) -0.4474* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0003 0.0000 0.0348 -0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 -0.0001 -0.0363 63. (0.14927) BD*( 1)Cl 1 - F 3 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 -0.0028 0.0006 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.1456 -0.3588 ( 31.92%) -0.5650* F 3 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0032 0.0000 0.9627 0.0013 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0372 -0.0219 64. (0.18180) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8943*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2386 0.0018 0.0000 -0.0009 -0.0007 0.0000 -0.2662 -0.1726 0.0000 -0.7052 0.0479 -0.0007 0.0001 0.0187 0.1065 0.5658 ( 20.01%) -0.4474* F 4 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 -0.0003 0.0000 -0.0348 0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 0.0001 0.0363 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 2.9 270.0 146.3 89.8 149.2 178.0 269.4 4.8 3. BD ( 1)Cl 1 - F 4 177.1 270.0 33.7 89.8 149.2 2.0 269.4 4.8 12. LP ( 1)Cl 1 -- -- 90.0 179.7 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 359.8 -- -- -- -- 16. LP ( 3) F 2 -- -- 89.7 89.8 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 359.8 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 359.8 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.3 89.8 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 2.9 270.0 146.3 89.8 149.2 178.0 269.4 4.8 64. BD*( 1)Cl 1 - F 4 177.1 270.0 33.7 89.8 149.2 2.0 269.4 4.8 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 2.97 1.08 0.053 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.72 2.74 0.041 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.88 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 32.27 0.57 0.121 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 86.67 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 44.93 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 3.21 0.73 0.044 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 44.93 0.90 0.183 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 / 37. RY*( 6) F 2 0.72 2.74 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 86.67 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 32.27 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.88 0.73 0.064 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 1.06 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.09 0.41 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.24 1.40 0.039 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.69 0.63 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.69 0.63 0.038 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 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 2.38 0.58 0.034 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.09 0.41 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.10 2.01 0.139 62. BD*( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.57 2.01 0.100 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 63. BD*( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 48.83 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 48.83 0.17 0.198 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 7.66 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.57 2.01 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.10 2.01 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85705 -0.56973 64(g),63(g),62(g),30(g) 57(v) 2. BD ( 1)Cl 1 - F 3 1.90739 -0.73296 62(g),64(g),63(g),30(g) 3. BD ( 1)Cl 1 - F 4 1.85705 -0.56973 62(g),63(g),64(g),30(g) 37(v) 4. CR ( 1)Cl 1 2.00000 -100.75714 5. CR ( 2)Cl 1 1.99998 -10.65185 6. CR ( 3)Cl 1 2.00000 -7.43019 7. CR ( 4)Cl 1 1.99998 -7.44581 8. CR ( 5)Cl 1 1.99998 -7.44716 9. CR ( 1) F 2 1.99999 -24.56102 64(v) 10. CR ( 1) F 3 1.99998 -24.62898 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.56102 62(v) 12. LP ( 1)Cl 1 1.99930 -0.44538 13. LP ( 2)Cl 1 1.99924 -0.90492 63(g) 14. LP ( 1) F 2 1.99937 -1.14697 64(v),27(v) 15. LP ( 2) F 2 1.99633 -0.40014 25(v) 16. LP ( 3) F 2 1.93562 -0.41603 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99938 -1.23973 62(v),64(v) 18. LP ( 2) F 3 1.99622 -0.46715 26(v) 19. LP ( 3) F 3 1.97239 -0.46468 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14697 62(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40014 25(v) 22. LP ( 3) F 4 1.93562 -0.41603 63(v),62(v),23(v) 23. RY*( 1)Cl 1 0.01127 0.70241 24. RY*( 2)Cl 1 0.00811 0.42655 25. RY*( 3)Cl 1 0.00686 0.72586 26. RY*( 4)Cl 1 0.00375 0.70988 27. RY*( 5)Cl 1 0.00167 0.51657 28. RY*( 6)Cl 1 0.00045 0.83124 29. RY*( 7)Cl 1 0.00030 0.39389 30. RY*( 8)Cl 1 0.00015 0.51472 31. RY*( 9)Cl 1 0.00000 4.12434 32. RY*( 1) F 2 0.00063 1.68604 33. RY*( 2) F 2 0.00021 1.48722 34. RY*( 3) F 2 0.00020 1.74582 35. RY*( 4) F 2 0.00007 1.35830 36. RY*( 5) F 2 0.00004 1.69832 37. RY*( 6) F 2 0.00004 2.17336 38. RY*( 7) F 2 0.00002 2.54111 39. RY*( 8) F 2 0.00000 2.43763 40. RY*( 9) F 2 0.00000 1.94270 41. RY*( 10) F 2 0.00001 1.83088 42. RY*( 1) F 3 0.00077 1.45592 43. RY*( 2) F 3 0.00034 1.86110 44. RY*( 3) F 3 0.00032 1.70298 45. RY*( 4) F 3 0.00008 1.64168 46. RY*( 5) F 3 0.00003 1.78863 47. RY*( 6) F 3 0.00004 2.00064 48. RY*( 7) F 3 0.00002 1.87168 49. RY*( 8) F 3 0.00000 3.30449 50. RY*( 9) F 3 0.00000 1.31735 51. RY*( 10) F 3 0.00000 1.60435 52. RY*( 1) F 4 0.00063 1.68604 53. RY*( 2) F 4 0.00021 1.48722 54. RY*( 3) F 4 0.00020 1.74582 55. RY*( 4) F 4 0.00007 1.35830 56. RY*( 5) F 4 0.00004 1.69832 57. RY*( 6) F 4 0.00004 2.17336 58. RY*( 7) F 4 0.00002 2.54111 59. RY*( 8) F 4 0.00000 2.43763 60. RY*( 9) F 4 0.00000 1.94270 61. RY*( 10) F 4 0.00001 1.83088 62. BD*( 1)Cl 1 - F 2 0.18180 0.16327 64(g),63(g),30(g),37(g) 52(v),24(g),57(v) 63. BD*( 1)Cl 1 - F 3 0.14927 -0.00281 62(g),64(g),30(g),24(g) 64. BD*( 1)Cl 1 - F 4 0.18180 0.16327 62(g),63(g),30(g),57(g) 32(v),24(g),37(v) ------------------------------- Total Lewis 43.45056 ( 98.7513%) Valence non-Lewis 0.51287 ( 1.1656%) Rydberg non-Lewis 0.03658 ( 0.0831%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-144|FOpt|RB3LYP|6-31G(d,p)|Cl1F3|DUT15|26-F eb-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivit y integral=grid=ultrafine||Title Card Required||0,1|Cl,1.3276587326,0. 5620560382,-0.0588406445|F,-0.1764559932,1.4101096797,0.0262488371|F,1 .1575006148,0.2673335396,1.5573494712|F,2.8141520871,-0.3165187129,0.0 262488421||Version=EM64W-G09RevD.01|State=1-A'|HF=-759.4653167|RMSD=4. 262e-009|RMSF=9.315e-005|Dipole=0.0339342,0.0587758,-0.3237641|Quadrup ole=-2.1430861,0.2481371,1.8949489,2.07086,-0.0494946,-0.0857271|PG=CS [SG(Cl1F1),X(F2)]||@ IF YOU BELIEVE CERTAIN WORDS, YOU BELIEVE THEIR HIDDEN ARGUMENTS. WHEN YOU BELIEVE SOMETHING IS RIGHT OR WRONG, TRUE OR FALSE, YOU BELIEVE THE ASSUMPTIONS IN THE WORDS WHICH EXPRESS THE ARGUMENTS. SUCH ASSUMPTIONS ARE OFTEN FULL OF HOLES, BUT REMAIN MOST PRECIOUS TO THE CONVINCED. -- THE OPEN-ENDED PROOF FROM THE PANOPLIA PROPHETICA CHILDREN OF DUNE BY FRANK HERBERT Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 08:46:52 2018. 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: "H:\Uni Files\Full Nbo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,1.3276587326,0.5620560382,-0.0588406445 F,0,-0.1764559932,1.4101096797,0.0262488371 F,0,1.1575006148,0.2673335396,1.5573494712 F,0,2.8141520871,-0.3165187129,0.0262488421 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7288 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.6516 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7288 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 87.119 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 174.2379 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 87.119 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 0.191 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 1.327659 0.562056 -0.058841 2 9 0 -0.176456 1.410110 0.026249 3 9 0 1.157501 0.267334 1.557349 4 9 0 2.814152 -0.316519 0.026249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 Cl 0.000000 2 F 1.728814 0.000000 3 F 1.651631 2.330160 0.000000 4 F 1.728814 3.453257 2.330160 0.000000 Stoichiometry ClF3 Framework group CS[SG(ClF),X(F2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.001125 0.373380 0.000000 2 9 0 0.001125 0.286485 1.726628 3 9 0 -0.004374 -1.278242 0.000000 4 9 0 0.001125 0.286485 -1.726628 --------------------------------------------------------------------- Rotational constants (GHZ): 12.9470289 4.4614121 3.3180474 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.8875551151 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= 5.05D-03 NBF= 40 24 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 40 24 Initial guess from the checkpoint file: "H:\Uni Files\Full Nbo.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 (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') Keep R1 ints in memory in symmetry-blocked form, NReq=3290064. 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) = -759.465316742 A.U. after 1 cycles NFock= 1 Conv=0.86D-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=3260181. 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= 9.68D-06 8.59D-04. 12 vectors produced by pass 5 Test12= 7.70D-15 8.33D-09 XBig12= 1.34D-08 3.11D-05. 6 vectors produced by pass 6 Test12= 7.70D-15 8.33D-09 XBig12= 1.99D-11 1.31D-06. 2 vectors produced by pass 7 Test12= 7.70D-15 8.33D-09 XBig12= 1.18D-14 2.91D-08. InvSVY: IOpt=1 It= 1 EMax= 9.65D-16 Solved reduced A of dimension 80 with 12 vectors. Isotropic polarizability for W= 0.000000 20.75 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 (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') Virtual (A') (A") (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.79318 -24.77818 -24.69690 -24.69690 -9.68447 Alpha occ. eigenvalues -- -7.45030 -7.44827 -7.43168 -1.28150 -1.17362 Alpha occ. eigenvalues -- -1.17136 -0.89013 -0.59469 -0.58885 -0.53813 Alpha occ. eigenvalues -- -0.47539 -0.43663 -0.41260 -0.40890 -0.39197 Alpha occ. eigenvalues -- -0.37440 -0.33462 Alpha virt. eigenvalues -- -0.15094 -0.05216 0.28396 0.34766 0.38096 Alpha virt. eigenvalues -- 0.39095 0.59828 0.64046 0.65986 0.77356 Alpha virt. eigenvalues -- 0.80420 1.06253 1.12230 1.12574 1.16583 Alpha virt. eigenvalues -- 1.20776 1.23709 1.24920 1.25822 1.36175 Alpha virt. eigenvalues -- 1.47527 1.54910 1.78133 1.78287 1.78353 Alpha virt. eigenvalues -- 1.81983 1.82387 1.84526 1.84905 1.87466 Alpha virt. eigenvalues -- 1.89361 1.92714 1.94212 1.94993 1.99870 Alpha virt. eigenvalues -- 2.21520 2.32014 2.60784 3.64108 3.80979 Alpha virt. eigenvalues -- 4.20881 4.30338 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -101.79318 -24.77818 -24.69690 -24.69690 -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 -0.00004 4 2PY -0.00008 0.00011 0.00001 0.00000 -0.01150 5 2PZ 0.00000 0.00000 0.00000 -0.00011 0.00000 6 3S -0.02099 -0.00052 -0.00077 0.00000 0.06931 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.00001 8 3PY 0.00001 -0.00028 -0.00005 0.00000 -0.00170 9 3PZ 0.00000 0.00000 0.00000 0.00020 0.00000 10 4S 0.00149 -0.00067 -0.00059 0.00000 -0.01072 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00002 0.00046 0.00000 0.00000 0.00044 13 4PZ 0.00000 0.00000 0.00000 -0.00151 0.00000 14 5XX 0.00757 0.00020 0.00022 0.00000 -0.01602 15 5YY 0.00758 0.00067 0.00025 0.00000 -0.01444 16 5ZZ 0.00757 0.00020 0.00082 0.00000 -0.01404 17 5XY 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 0.70220 0.70209 -0.00008 21 2S 0.00008 0.00006 0.01398 0.01336 -0.00014 22 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PY 0.00000 -0.00003 0.00002 0.00001 0.00002 24 2PZ -0.00005 -0.00002 -0.00034 -0.00025 -0.00011 25 3S -0.00013 -0.00006 0.01020 0.01223 0.00117 26 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PY 0.00000 0.00011 -0.00002 0.00003 -0.00010 28 3PZ -0.00005 0.00002 0.00006 -0.00036 0.00110 29 4XX 0.00006 0.00007 -0.00555 -0.00602 -0.00001 30 4YY 0.00006 -0.00002 -0.00554 -0.00601 -0.00001 31 4ZZ -0.00001 0.00001 -0.00565 -0.00598 -0.00126 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 0.00001 -0.00009 0.00001 -0.00001 0.00006 35 3 F 1S 0.00001 0.99303 0.00002 0.00000 -0.00009 36 2S 0.00008 0.01957 0.00016 0.00000 -0.00021 37 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 2PY 0.00004 0.00062 0.00003 0.00000 0.00009 39 2PZ 0.00000 0.00000 0.00000 0.00004 0.00000 40 3S -0.00006 0.01507 -0.00031 0.00000 0.00124 41 3PX 0.00000 0.00000 0.00000 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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 O O O O O Eigenvalues -- -7.45030 -7.44827 -7.43168 -1.28150 -1.17362 1 1 Cl 1S 0.00000 -0.00341 0.00000 0.03202 0.01997 2 2S 0.00000 0.01263 0.00000 -0.14079 -0.08826 3 2PX 0.00000 0.00320 0.99169 0.00016 -0.00008 4 2PY 0.00000 0.99077 -0.00321 0.04749 -0.02034 5 2PZ 0.99067 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00032 0.00000 0.28346 0.18007 7 3PX 0.00000 0.00010 0.02632 -0.00034 0.00016 8 3PY 0.00000 0.02954 -0.00008 -0.10303 0.04280 9 3PZ 0.03012 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00208 0.00000 0.04025 0.04224 11 4PX 0.00000 -0.00002 -0.00687 0.00002 0.00001 12 4PY 0.00000 -0.00629 0.00002 0.00736 0.00253 13 4PZ -0.00622 0.00000 0.00000 0.00000 0.00000 14 5XX 0.00000 0.00086 0.00000 -0.02116 -0.01103 15 5YY 0.00000 -0.00271 0.00000 0.02137 -0.02844 16 5ZZ 0.00000 0.00076 0.00000 -0.00161 0.03628 17 5XY 0.00000 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0.00000 0.00001 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 0.00000 0.00000 0.00001 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 36 37 38 39 40 36 2S 0.57389 37 2PX 0.00000 0.91610 38 2PY 0.00000 0.00000 0.55409 39 2PZ 0.00000 0.00000 0.00000 0.90468 40 3S 0.45288 0.00000 0.00000 0.00000 0.63390 41 3PX 0.00000 0.32003 0.00000 0.00000 0.00000 42 3PY 0.00000 0.00000 0.18427 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.30837 0.00000 44 4XX 0.00206 0.00000 0.00000 0.00000 0.00340 45 4YY 0.01046 0.00000 0.00000 0.00000 0.01236 46 4ZZ 0.00177 0.00000 0.00000 0.00000 0.00239 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 0.00002 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 0.00000 0.00000 0.00000 -0.00027 54 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 55 3S 0.00003 0.00000 0.00003 -0.00012 0.00071 56 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PY -0.00020 0.00000 -0.00061 -0.00021 -0.00293 58 3PZ -0.00009 0.00000 -0.00066 -0.00060 -0.00088 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 60 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 61 4ZZ 0.00000 0.00000 0.00000 -0.00001 -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 0.00001 -0.00007 41 42 43 44 45 41 3PX 0.44847 42 3PY 0.00000 0.24798 43 3PZ 0.00000 0.00000 0.42382 44 4XX 0.00000 0.00000 0.00000 0.00018 45 4YY 0.00000 0.00000 0.00000 0.00013 0.00539 46 4ZZ 0.00000 0.00000 0.00000 0.00005 0.00004 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 -0.00004 -0.00019 0.00000 0.00000 52 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 2PY 0.00000 -0.00076 -0.00006 0.00000 -0.00001 54 2PZ 0.00000 -0.00069 -0.00048 0.00000 0.00000 55 3S 0.00000 0.00055 -0.00100 -0.00001 -0.00004 56 3PX 0.00007 0.00000 0.00000 0.00000 0.00000 57 3PY 0.00000 -0.00476 0.00112 -0.00001 -0.00019 58 3PZ 0.00000 -0.00477 -0.00362 -0.00001 -0.00015 59 4XX 0.00000 -0.00001 -0.00005 0.00000 0.00000 60 4YY 0.00000 -0.00002 0.00006 0.00000 0.00000 61 4ZZ 0.00000 -0.00022 -0.00027 0.00000 0.00000 62 4XY 0.00003 0.00000 0.00000 0.00000 0.00000 63 4XZ -0.00001 0.00000 0.00000 0.00000 0.00000 64 4YZ 0.00000 0.00001 0.00029 0.00000 0.00000 46 47 48 49 50 46 4ZZ 0.00032 47 4XY 0.00000 0.00152 48 4XZ 0.00000 0.00000 0.00004 49 4YZ 0.00000 0.00000 0.00000 0.00162 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 0.00001 0.00000 0.00000 0.00001 0.00000 54 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 3S 0.00001 0.00000 0.00000 -0.00003 -0.04133 56 3PX 0.00000 -0.00002 0.00004 0.00000 0.00000 57 3PY 0.00021 0.00000 0.00000 0.00029 0.00000 58 3PZ 0.00011 0.00000 0.00000 0.00009 0.00000 59 4XX 0.00000 0.00000 0.00000 0.00000 -0.00039 60 4YY 0.00000 0.00000 0.00000 0.00000 -0.00041 61 4ZZ 0.00000 0.00000 0.00000 0.00000 -0.00056 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 51 52 53 54 55 51 2S 0.55164 52 2PX 0.00000 0.88669 53 2PY 0.00000 0.00000 0.84673 54 2PZ 0.00000 0.00000 0.00000 0.63622 55 3S 0.45236 0.00000 0.00000 0.00000 0.66094 56 3PX 0.00000 0.32098 0.00000 0.00000 0.00000 57 3PY 0.00000 0.00000 0.30314 0.00000 0.00000 58 3PZ 0.00000 0.00000 0.00000 0.22864 0.00000 59 4XX 0.00083 0.00000 0.00000 0.00000 0.00040 60 4YY 0.00136 0.00000 0.00000 0.00000 0.00127 61 4ZZ 0.00780 0.00000 0.00000 0.00000 0.00962 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 0.46616 57 3PY 0.00000 0.43581 58 3PZ 0.00000 0.00000 0.33201 59 4XX 0.00000 0.00000 0.00000 0.00033 60 4YY 0.00000 0.00000 0.00000 0.00010 0.00036 61 4ZZ 0.00000 0.00000 0.00000 0.00007 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 0.00419 62 4XY 0.00000 0.00002 63 4XZ 0.00000 0.00000 0.00107 64 4YZ 0.00000 0.00000 0.00000 0.00113 Gross orbital populations: 1 1 1 Cl 1S 1.99870 2 2S 1.98942 3 2PX 1.99464 4 2PY 1.98761 5 2PZ 1.98700 6 3S 1.61556 7 3PX 1.52673 8 3PY 0.81279 9 3PZ 0.78922 10 4S 0.38573 11 4PX 0.48730 12 4PY 0.18011 13 4PZ 0.07873 14 5XX -0.01420 15 5YY 0.03142 16 5ZZ 0.03835 17 5XY 0.01258 18 5XZ 0.01964 19 5YZ 0.03080 20 2 F 1S 1.99332 21 2S 0.95164 22 2PX 1.20621 23 2PY 1.15612 24 2PZ 0.89380 25 3S 1.00763 26 3PX 0.77657 27 3PY 0.75824 28 3PZ 0.60478 29 4XX 0.00225 30 4YY 0.00392 31 4ZZ 0.03398 32 4XY 0.00006 33 4XZ 0.00288 34 4YZ 0.00278 35 3 F 1S 1.99343 36 2S 0.97290 37 2PX 1.23281 38 2PY 0.78991 39 2PZ 1.21663 40 3S 0.97709 41 3PX 0.75044 42 3PY 0.52103 43 3PZ 0.74198 44 4XX 0.00526 45 4YY 0.04389 46 4ZZ 0.00573 47 4XY 0.00429 48 4XZ 0.00013 49 4YZ 0.00401 50 4 F 1S 1.99332 51 2S 0.95164 52 2PX 1.20621 53 2PY 1.15612 54 2PZ 0.89380 55 3S 1.00763 56 3PX 0.77657 57 3PY 0.75824 58 3PZ 0.60478 59 4XX 0.00225 60 4YY 0.00392 61 4ZZ 0.03398 62 4XY 0.00006 63 4XZ 0.00288 64 4YZ 0.00278 Condensed to atoms (all electrons): 1 2 3 4 1 Cl 15.778096 0.039361 0.095308 0.039361 2 F 0.039361 9.374251 -0.020543 0.001110 3 F 0.095308 -0.020543 9.205295 -0.020543 4 F 0.039361 0.001110 -0.020543 9.374251 Mulliken charges: 1 1 Cl 1.047874 2 F -0.394178 3 F -0.259518 4 F -0.394178 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 1.047874 2 F -0.394178 3 F -0.259518 4 F -0.394178 APT charges: 1 1 Cl 1.481539 2 F -0.594584 3 F -0.292370 4 F -0.594584 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl 1.481539 2 F -0.594584 3 F -0.292370 4 F -0.594584 Electronic spatial extent (au): = 318.9243 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0020 Y= 0.8408 Z= 0.0000 Tot= 0.8408 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4527 YY= -24.7900 ZZ= -31.8574 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9140 YY= 2.5767 ZZ= -4.4907 XY= 0.0017 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0114 YYY= -1.7173 ZZZ= 0.0000 XYY= 0.0022 XXY= -1.2130 XXZ= 0.0000 XZZ= -0.0096 YZZ= -2.7195 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.4472 YYYY= -72.1734 ZZZZ= -202.8734 XXXY= -0.1000 XXXZ= 0.0000 YYYX= -0.0836 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9430 XXZZ= -34.8206 YYZZ= -44.7809 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0342 N-N= 1.918875551151D+02 E-N=-2.190398784652D+03 KE= 7.561116200592D+02 Symmetry A' KE= 6.080768322653D+02 Symmetry A" KE= 1.480347877939D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.793177 136.910369 2 O -24.778184 37.085296 3 O -24.696900 37.086212 4 O -24.696898 37.081999 5 O -9.684473 21.571915 6 O -7.450297 20.540520 7 O -7.448270 20.546533 8 O -7.431676 20.575531 9 O -1.281505 3.488913 10 O -1.173624 3.849309 11 O -1.171355 3.746373 12 O -0.890134 4.003582 13 O -0.594692 2.995876 14 O -0.588846 3.012860 15 O -0.538129 2.573925 16 O -0.475390 3.096230 17 O -0.436633 3.207521 18 O -0.412598 3.175100 19 O -0.408902 3.145258 20 O -0.391973 3.394155 21 O -0.374395 3.482786 22 O -0.334619 3.485547 23 V -0.150938 3.927510 24 V -0.052158 4.418470 25 V 0.283961 1.864943 26 V 0.347664 2.482765 27 V 0.380962 2.432043 28 V 0.390945 2.033977 29 V 0.598275 3.038712 30 V 0.640464 2.837168 31 V 0.659858 2.819867 32 V 0.773558 2.856249 33 V 0.804201 3.278290 34 V 1.062534 3.376501 35 V 1.122299 4.019339 36 V 1.125739 4.183373 37 V 1.165828 3.787741 38 V 1.207758 4.415928 39 V 1.237088 4.401321 40 V 1.249198 4.362148 41 V 1.258217 4.580029 42 V 1.361745 4.415515 43 V 1.475274 3.217416 44 V 1.549097 3.281254 45 V 1.781331 2.794373 46 V 1.782873 2.998429 47 V 1.783529 2.899955 48 V 1.819831 2.904937 49 V 1.823867 3.353640 50 V 1.845255 2.816935 51 V 1.849050 2.821610 52 V 1.874663 2.916824 53 V 1.893615 3.109606 54 V 1.927140 3.158760 55 V 1.942123 3.116143 56 V 1.949928 3.246432 57 V 1.998704 3.365444 58 V 2.215204 5.163449 59 V 2.320138 5.615163 60 V 2.607837 5.195678 61 V 3.641077 10.744061 62 V 3.809792 11.115528 63 V 4.208808 12.138068 64 V 4.303382 14.258829 Total kinetic energy from orbitals= 7.561116200592D+02 Exact polarizability: 10.598 0.027 18.651 0.000 0.000 32.994 Approx polarizability: 14.159 0.059 31.813 0.000 0.000 69.009 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Title Card Required Storage needed: 12664 in NPA, 16611 in NBO ( 805306256 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.75714 2 Cl 1 S Cor( 2S) 1.99998 -10.65187 3 Cl 1 S Val( 3S) 1.89527 -0.93773 4 Cl 1 S Ryd( 4S) 0.01296 0.38913 5 Cl 1 S Ryd( 5S) 0.00001 4.15142 6 Cl 1 px Cor( 2p) 2.00000 -7.43019 7 Cl 1 px Val( 3p) 1.99694 -0.44423 8 Cl 1 px Ryd( 4p) 0.00245 0.38481 9 Cl 1 py Cor( 2p) 1.99998 -7.44581 10 Cl 1 py Val( 3p) 0.95320 -0.38557 11 Cl 1 py Ryd( 4p) 0.00755 0.41605 12 Cl 1 pz Cor( 2p) 1.99998 -7.44716 13 Cl 1 pz Val( 3p) 0.84479 -0.34303 14 Cl 1 pz Ryd( 4p) 0.00509 0.50423 15 Cl 1 dxy Ryd( 3d) 0.00396 0.71782 16 Cl 1 dxz Ryd( 3d) 0.00686 0.72586 17 Cl 1 dyz Ryd( 3d) 0.01164 0.71650 18 Cl 1 dx2y2 Ryd( 3d) 0.00608 0.78962 19 Cl 1 dz2 Ryd( 3d) 0.02900 0.85087 20 F 2 S Cor( 1S) 1.99999 -24.56098 21 F 2 S Val( 2S) 1.96195 -1.23784 22 F 2 S Ryd( 3S) 0.00059 1.58150 23 F 2 S Ryd( 4S) 0.00002 3.65316 24 F 2 px Val( 2p) 1.99538 -0.39931 25 F 2 px Ryd( 3p) 0.00009 1.22998 26 F 2 py Val( 2p) 1.93519 -0.39798 27 F 2 py Ryd( 3p) 0.00018 1.25884 28 F 2 pz Val( 2p) 1.55633 -0.39977 29 F 2 pz Ryd( 3p) 0.00018 1.61163 30 F 2 dxy Ryd( 3d) 0.00001 1.84076 31 F 2 dxz Ryd( 3d) 0.00113 1.86344 32 F 2 dyz Ryd( 3d) 0.00123 1.87282 33 F 2 dx2y2 Ryd( 3d) 0.00002 1.85231 34 F 2 dz2 Ryd( 3d) 0.00199 2.13441 35 F 3 S Cor( 1S) 1.99998 -24.62897 36 F 3 S Val( 2S) 1.95243 -1.31284 37 F 3 S Ryd( 3S) 0.00024 1.66225 38 F 3 S Ryd( 4S) 0.00001 3.43074 39 F 3 px Val( 2p) 1.99488 -0.46601 40 F 3 px Ryd( 3p) 0.00005 1.19196 41 F 3 py Val( 2p) 1.39056 -0.46669 42 F 3 py Ryd( 3p) 0.00012 1.56699 43 F 3 pz Val( 2p) 1.97088 -0.46352 44 F 3 pz Ryd( 3p) 0.00063 1.25207 45 F 3 dxy Ryd( 3d) 0.00161 1.82723 46 F 3 dxz Ryd( 3d) 0.00003 1.78863 47 F 3 dyz Ryd( 3d) 0.00174 1.84436 48 F 3 dx2y2 Ryd( 3d) 0.00183 2.08219 49 F 3 dz2 Ryd( 3d) 0.00075 1.89915 50 F 4 S Cor( 1S) 1.99999 -24.56098 51 F 4 S Val( 2S) 1.96195 -1.23784 52 F 4 S Ryd( 3S) 0.00059 1.58150 53 F 4 S Ryd( 4S) 0.00002 3.65316 54 F 4 px Val( 2p) 1.99538 -0.39931 55 F 4 px Ryd( 3p) 0.00009 1.22998 56 F 4 py Val( 2p) 1.93519 -0.39798 57 F 4 py Ryd( 3p) 0.00018 1.25884 58 F 4 pz Val( 2p) 1.55633 -0.39977 59 F 4 pz Ryd( 3p) 0.00018 1.61163 60 F 4 dxy Ryd( 3d) 0.00001 1.84076 61 F 4 dxz Ryd( 3d) 0.00113 1.86344 62 F 4 dyz Ryd( 3d) 0.00123 1.87282 63 F 4 dx2y2 Ryd( 3d) 0.00002 1.85231 64 F 4 dz2 Ryd( 3d) 0.00199 2.13441 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 1.22427 9.99993 5.69020 0.08559 15.77573 F 2 -0.45427 1.99999 7.44884 0.00543 9.45427 F 3 -0.31574 1.99998 7.30875 0.00701 9.31574 F 4 -0.45427 1.99999 7.44884 0.00543 9.45427 ======================================================================= * Total * 0.00000 15.99990 27.89663 0.10347 44.00000 Natural Population -------------------------------------------------------- Core 15.99990 ( 99.9994% of 16) Valence 27.89663 ( 99.6308% of 28) Natural Minimal Basis 43.89653 ( 99.7648% of 44) Natural Rydberg Basis 0.10347 ( 0.2352% 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( 1.96)2p( 5.49) F 3 [core]2S( 1.95)2p( 5.36)3d( 0.01) 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 43.45056 0.54944 8 3 0 11 2 3 0.14 2(2) 1.90 43.45056 0.54944 8 3 0 11 2 3 0.14 3(1) 1.80 43.45056 0.54944 8 3 0 11 0 3 0.14 4(2) 1.80 43.45056 0.54944 8 3 0 11 0 3 0.14 5(1) 1.70 43.45056 0.54944 8 3 0 11 0 3 0.14 6(2) 1.70 43.45056 0.54944 8 3 0 11 0 3 0.14 7(1) 1.60 43.45056 0.54944 8 3 0 11 0 3 0.14 8(2) 1.60 43.45056 0.54944 8 3 0 11 0 3 0.14 9(1) 1.50 42.87248 1.12752 8 1 0 13 0 2 0.65 10(2) 1.50 42.87248 1.12752 8 1 0 13 0 2 0.65 11(1) 1.90 43.45056 0.54944 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 27.45066 ( 98.038% of 28) ================== ============================ Total Lewis 43.45056 ( 98.751% of 44) ----------------------------------------------------- Valence non-Lewis 0.51287 ( 1.166% of 44) Rydberg non-Lewis 0.03658 ( 0.083% of 44) ================== ============================ Total non-Lewis 0.54944 ( 1.249% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.85705) BD ( 1)Cl 1 - F 2 ( 20.01%) 0.4474*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2386 -0.0018 0.0000 0.0009 0.0007 0.0000 0.2662 0.1726 0.0000 -0.7052 0.0479 0.0007 0.0001 0.0187 -0.1065 -0.5658 ( 79.99%) 0.8943* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0003 0.0000 0.0348 -0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 -0.0001 -0.0363 2. (1.90739) BD ( 1)Cl 1 - F 3 ( 31.92%) 0.5650*Cl 1 s( 6.96%)p11.22( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 -0.0028 0.0006 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.1456 -0.3588 ( 68.08%) 0.8251* F 3 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0032 0.0000 0.9627 0.0013 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0372 -0.0219 3. (1.85705) BD ( 1)Cl 1 - F 4 ( 20.01%) 0.4474*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2386 0.0018 0.0000 -0.0009 -0.0007 0.0000 -0.2662 -0.1726 0.0000 -0.7052 0.0479 -0.0007 0.0001 0.0187 0.1065 0.5658 ( 79.99%) 0.8943* F 4 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 -0.0003 0.0000 -0.0348 0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 0.0001 0.0363 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. (1.99999) CR ( 1) F 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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. (1.99999) 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 0.0050 0.0001 0.0000 0.0000 -0.9994 -0.0325 0.0000 0.0048 0.0002 0.0000 0.0000 0.0000 0.0110 0.0000 0.0000 0.0001 -0.0001 13. (1.99924) LP ( 2)Cl 1 s( 90.97%)p 0.10( 8.96%)d 0.00( 0.07%) 0.0000 0.0000 0.9537 0.0122 0.0000 0.0000 0.0062 0.0002 0.0000 0.2988 0.0157 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0041 -0.0266 14. (1.99937) LP ( 1) F 2 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 -0.0004 0.0000 -0.1381 0.0003 0.2764 -0.0037 0.0000 0.0000 0.0035 -0.0006 0.0010 15. (1.99633) LP ( 2) F 2 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9998 -0.0012 -0.0031 0.0000 -0.0002 0.0000 0.0011 -0.0218 0.0001 0.0000 0.0000 16. (1.93562) LP ( 3) F 2 s( 2.03%)p48.28( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0008 -0.0004 0.0031 0.0000 0.9895 -0.0012 0.0048 0.0005 0.0000 -0.0001 -0.0239 -0.0020 -0.0003 17. (1.99938) LP ( 1) F 3 s( 92.85%)p 0.08( 7.15%)d 0.00( 0.00%) 0.0000 0.9636 -0.0008 0.0003 -0.0009 0.0000 -0.2674 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0016 -0.0007 18. (1.99622) LP ( 2) F 3 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 -0.0033 0.0000 0.0000 0.0000 0.0259 0.0000 0.0000 0.0002 0.0000 19. (1.97239) LP ( 3) F 3 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 0.0000 0.0000 0.9996 -0.0017 0.0000 0.0001 0.0277 0.0000 0.0000 20. (1.99937) LP ( 1) F 4 s( 90.45%)p 0.11( 9.55%)d 0.00( 0.00%) 0.0000 0.9511 -0.0021 0.0002 -0.0004 0.0000 -0.1381 0.0003 -0.2764 0.0037 0.0000 0.0000 -0.0035 -0.0006 0.0010 21. (1.99633) LP ( 2) F 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0001 0.0000 0.0000 0.9998 -0.0012 -0.0031 0.0000 0.0002 0.0000 0.0011 0.0218 -0.0001 0.0000 0.0000 22. (1.93562) LP ( 3) F 4 s( 2.03%)p48.28( 97.91%)d 0.03( 0.06%) 0.0000 0.1424 -0.0008 -0.0004 0.0031 0.0000 0.9895 -0.0012 -0.0048 -0.0005 0.0000 0.0001 0.0239 -0.0020 -0.0003 23. (0.01127) RY*( 1)Cl 1 s( 0.00%)p 1.00( 1.60%)d61.62( 98.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0346 0.1215 0.0000 0.0032 0.9920 0.0000 0.0000 24. (0.00811) RY*( 2)Cl 1 s( 21.47%)p 2.30( 49.42%)d 1.36( 29.11%) 0.0000 0.0000 0.0331 0.4622 0.0010 0.0000 -0.0004 -0.0022 0.0000 -0.1103 -0.6943 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 0.5117 -0.1712 25. (0.00686) 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 -0.0004 0.0000 1.0000 -0.0032 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 0.0001 0.0000 0.0000 0.0079 0.0938 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.9955 0.0000 0.0000 0.0067 0.0000 27. (0.00167) RY*( 5)Cl 1 s( 0.00%)p 1.00( 98.47%)d 0.02( 1.53%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0640 0.9903 0.0000 0.0000 -0.1236 0.0000 0.0000 28. (0.00045) RY*( 6)Cl 1 s( 17.47%)p 0.79( 13.84%)d 3.93( 68.70%) 0.0000 0.0000 0.0092 0.4065 0.0967 0.0000 0.0001 -0.0030 0.0000 0.0034 -0.3720 0.0000 0.0000 0.0000 0.0055 0.0000 0.0000 -0.8022 0.2085 29. (0.00030) RY*( 7)Cl 1 s( 0.00%)p 1.00( 99.13%)d 0.01( 0.87%) 0.0000 0.0000 0.0000 0.0009 0.0003 0.0000 -0.0334 0.9951 0.0000 0.0001 -0.0037 0.0000 0.0000 0.0000 -0.0934 0.0000 0.0000 -0.0019 0.0007 30. (0.00015) RY*( 8)Cl 1 s( 50.19%)p 0.59( 29.61%)d 0.40( 20.20%) 0.0000 0.0000 0.0094 0.7051 0.0683 0.0000 -0.0002 0.0014 0.0000 -0.0553 0.5414 0.0000 0.0000 0.0000 -0.0014 0.0000 0.0000 0.2167 0.3937 31. (0.00000) RY*( 9)Cl 1 s( 99.37%)p 0.00( 0.00%)d 0.01( 0.63%) 32. (0.00063) RY*( 1) F 2 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0243 0.0000 -0.0002 0.0071 -0.0903 -0.0023 -0.3930 0.0002 0.0010 0.2763 -0.0306 -0.3037 33. (0.00021) RY*( 2) F 2 s( 4.10%)p19.40( 79.53%)d 4.00( 16.38%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0038 -0.0067 0.8664 0.0045 -0.2109 -0.0015 0.0009 -0.3587 0.1821 0.0441 34. (0.00020) RY*( 3) F 2 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0005 0.0004 -0.0207 -0.3769 0.0001 0.0032 0.0000 -0.0006 0.0863 -0.9220 0.0023 0.0008 0.0004 35. (0.00007) RY*( 4) F 2 s( 0.00%)p 1.00( 84.18%)d 0.19( 15.82%) 36. (0.00004) RY*( 5) F 2 s( 7.56%)p 4.41( 33.34%)d 7.82( 59.10%) 37. (0.00004) RY*( 6) F 2 s( 8.58%)p 1.16( 9.98%)d 9.49( 81.44%) 38. (0.00002) RY*( 7) F 2 s( 66.12%)p 0.05( 3.34%)d 0.46( 30.54%) 39. (0.00000) RY*( 8) F 2 s( 40.61%)p 1.32( 53.59%)d 0.14( 5.80%) 40. (0.00000) RY*( 9) F 2 s( 6.25%)p 0.66( 4.14%)d14.33( 89.61%) 41. (0.00001) RY*(10) F 2 s( 0.00%)p 1.00( 1.62%)d60.79( 98.38%) 42. (0.00077) RY*( 1) F 3 s( 0.00%)p 1.00( 78.03%)d 0.28( 21.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0115 0.8832 0.0000 0.0017 0.4688 0.0000 0.0000 43. (0.00034) RY*( 2) F 3 s( 66.54%)p 0.41( 27.26%)d 0.09( 6.20%) 0.0000 -0.0013 0.8147 0.0419 -0.0002 -0.0014 -0.0018 0.5221 0.0000 0.0000 0.0066 0.0000 0.0000 0.1231 -0.2163 44. (0.00032) RY*( 3) F 3 s( 0.00%)p 1.00( 13.52%)d 6.39( 86.47%) 0.0000 0.0000 0.0065 0.0004 0.0239 0.3670 -0.0001 0.0031 0.0000 0.0000 -0.9299 0.0000 0.0000 -0.0052 -0.0019 45. (0.00008) RY*( 4) F 3 s( 0.00%)p 1.00( 22.05%)d 3.53( 77.95%) 46. (0.00003) RY*( 5) F 3 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00004) RY*( 6) F 3 s( 5.67%)p 0.16( 0.92%)d16.49( 93.42%) 48. (0.00002) RY*( 7) F 3 s( 11.03%)p 1.26( 13.89%)d 6.81( 75.08%) 49. (0.00000) RY*( 8) F 3 s( 85.34%)p 0.00( 0.40%)d 0.17( 14.26%) 50. (0.00000) RY*( 9) F 3 s( 0.00%)p 1.00( 86.54%)d 0.16( 13.46%) 51. (0.00000) RY*(10) F 3 s( 31.43%)p 1.84( 57.71%)d 0.35( 10.86%) 52. (0.00063) RY*( 1) F 4 s( 66.78%)p 0.24( 16.27%)d 0.25( 16.95%) 0.0000 0.0013 0.8168 0.0243 0.0000 -0.0002 0.0071 -0.0903 0.0023 0.3930 0.0002 -0.0010 -0.2763 -0.0306 -0.3037 53. (0.00021) RY*( 2) F 4 s( 4.10%)p19.40( 79.53%)d 4.00( 16.38%) 0.0000 -0.0017 0.1344 0.1514 0.0000 0.0038 -0.0067 0.8664 -0.0045 0.2109 -0.0015 -0.0009 0.3587 0.1821 0.0441 54. (0.00020) RY*( 3) F 4 s( 0.00%)p 1.00( 14.25%)d 6.02( 85.75%) 0.0000 0.0000 0.0005 0.0004 -0.0207 -0.3769 0.0001 0.0032 0.0000 0.0006 0.0863 0.9220 -0.0023 0.0008 0.0004 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( 7.56%)p 4.41( 33.34%)d 7.82( 59.10%) 57. (0.00004) RY*( 6) F 4 s( 8.58%)p 1.16( 9.98%)d 9.49( 81.44%) 58. (0.00002) RY*( 7) F 4 s( 66.12%)p 0.05( 3.34%)d 0.46( 30.54%) 59. (0.00000) RY*( 8) F 4 s( 40.61%)p 1.32( 53.59%)d 0.14( 5.80%) 60. (0.00000) RY*( 9) F 4 s( 6.25%)p 0.66( 4.14%)d14.33( 89.61%) 61. (0.00001) RY*(10) F 4 s( 0.00%)p 1.00( 1.62%)d60.79( 98.38%) 62. (0.18180) BD*( 1)Cl 1 - F 2 ( 79.99%) 0.8943*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 -0.1046 0.2386 -0.0018 0.0000 0.0009 0.0007 0.0000 0.2662 0.1726 0.0000 -0.7052 0.0479 0.0007 0.0001 0.0187 -0.1065 -0.5658 ( 20.01%) -0.4474* F 2 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 -0.2740 -0.0089 0.0014 0.0003 0.0000 0.0348 -0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 -0.0001 -0.0363 63. (0.14927) BD*( 1)Cl 1 - F 3 ( 68.08%) 0.8251*Cl 1 s( 6.96%)p11.22( 78.05%)d 2.15( 14.99%) 0.0000 0.0000 0.2594 0.0482 -0.0011 0.0000 -0.0028 0.0006 0.0000 -0.8682 0.1635 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 -0.1456 -0.3588 ( 31.92%) -0.5650* F 3 s( 7.13%)p12.99( 92.68%)d 0.03( 0.19%) 0.0000 0.2671 0.0016 -0.0017 0.0032 0.0000 0.9627 0.0013 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0372 -0.0219 64. (0.18180) BD*( 1)Cl 1 - F 4 ( 79.99%) 0.8943*Cl 1 s( 6.79%)p 8.84( 60.03%)d 4.89( 33.18%) 0.0000 0.0000 0.1046 -0.2386 0.0018 0.0000 -0.0009 -0.0007 0.0000 -0.2662 -0.1726 0.0000 -0.7052 0.0479 -0.0007 0.0001 0.0187 0.1065 0.5658 ( 20.01%) -0.4474* F 4 s( 7.52%)p12.29( 92.35%)d 0.02( 0.13%) 0.0000 0.2740 0.0089 -0.0014 -0.0003 0.0000 -0.0348 0.0016 0.9604 0.0036 0.0000 0.0000 -0.0007 0.0001 0.0363 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Cl 1 - F 2 2.9 270.0 146.3 89.8 149.2 178.0 269.4 4.8 3. BD ( 1)Cl 1 - F 4 177.1 270.0 33.7 89.8 149.2 2.0 269.4 4.8 12. LP ( 1)Cl 1 -- -- 90.0 179.7 -- -- -- -- 15. LP ( 2) F 2 -- -- 90.0 359.8 -- -- -- -- 16. LP ( 3) F 2 -- -- 89.7 89.8 -- -- -- -- 18. LP ( 2) F 3 -- -- 90.0 359.8 -- -- -- -- 19. LP ( 3) F 3 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 2) F 4 -- -- 90.0 359.8 -- -- -- -- 22. LP ( 3) F 4 -- -- 90.3 89.8 -- -- -- -- 62. BD*( 1)Cl 1 - F 2 2.9 270.0 146.3 89.8 149.2 178.0 269.4 4.8 64. BD*( 1)Cl 1 - F 4 177.1 270.0 33.7 89.8 149.2 2.0 269.4 4.8 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 2.97 1.08 0.053 1. BD ( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.72 2.74 0.041 1. BD ( 1)Cl 1 - F 2 / 62. BD*( 1)Cl 1 - F 2 6.88 0.73 0.064 1. BD ( 1)Cl 1 - F 2 / 63. BD*( 1)Cl 1 - F 3 32.27 0.57 0.121 1. BD ( 1)Cl 1 - F 2 / 64. BD*( 1)Cl 1 - F 4 86.67 0.73 0.227 2. BD ( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.31 1.25 0.049 2. BD ( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 44.93 0.90 0.183 2. BD ( 1)Cl 1 - F 3 / 63. BD*( 1)Cl 1 - F 3 3.21 0.73 0.044 2. BD ( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 44.93 0.90 0.183 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 / 37. RY*( 6) F 2 0.72 2.74 0.041 3. BD ( 1)Cl 1 - F 4 / 62. BD*( 1)Cl 1 - F 2 86.67 0.73 0.227 3. BD ( 1)Cl 1 - F 4 / 63. BD*( 1)Cl 1 - F 3 32.27 0.57 0.121 3. BD ( 1)Cl 1 - F 4 / 64. BD*( 1)Cl 1 - F 4 6.88 0.73 0.064 9. CR ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 1.46 24.72 0.178 11. CR ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 1.46 24.72 0.178 13. LP ( 2)Cl 1 / 63. BD*( 1)Cl 1 - F 3 1.06 0.90 0.029 14. LP ( 1) F 2 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 14. LP ( 1) F 2 / 64. BD*( 1)Cl 1 - F 4 5.41 1.31 0.079 15. LP ( 2) F 2 / 25. RY*( 3)Cl 1 2.34 1.13 0.046 16. LP ( 3) F 2 / 23. RY*( 1)Cl 1 2.39 1.12 0.047 16. LP ( 3) F 2 / 63. BD*( 1)Cl 1 - F 3 4.09 0.41 0.038 16. LP ( 3) F 2 / 64. BD*( 1)Cl 1 - F 4 2.38 0.58 0.034 17. LP ( 1) F 3 / 62. BD*( 1)Cl 1 - F 2 1.24 1.40 0.039 17. LP ( 1) F 3 / 64. BD*( 1)Cl 1 - F 4 1.24 1.40 0.039 18. LP ( 2) F 3 / 26. RY*( 4)Cl 1 2.77 1.18 0.051 19. LP ( 3) F 3 / 23. RY*( 1)Cl 1 2.42 1.17 0.048 19. LP ( 3) F 3 / 62. BD*( 1)Cl 1 - F 2 2.69 0.63 0.038 19. LP ( 3) F 3 / 64. BD*( 1)Cl 1 - F 4 2.69 0.63 0.038 20. LP ( 1) F 4 / 27. RY*( 5)Cl 1 0.57 1.66 0.027 20. LP ( 1) F 4 / 62. BD*( 1)Cl 1 - F 2 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 2.38 0.58 0.034 22. LP ( 3) F 4 / 63. BD*( 1)Cl 1 - F 3 4.09 0.41 0.038 62. BD*( 1)Cl 1 - F 2 / 24. RY*( 2)Cl 1 0.70 0.26 0.039 62. BD*( 1)Cl 1 - F 2 / 30. RY*( 8)Cl 1 7.66 0.35 0.154 62. BD*( 1)Cl 1 - F 2 / 37. RY*( 6) F 2 1.10 2.01 0.139 62. BD*( 1)Cl 1 - F 2 / 52. RY*( 1) F 4 0.74 1.52 0.099 62. BD*( 1)Cl 1 - F 2 / 57. RY*( 6) F 4 0.57 2.01 0.100 63. BD*( 1)Cl 1 - F 3 / 24. RY*( 2)Cl 1 2.21 0.43 0.098 63. BD*( 1)Cl 1 - F 3 / 30. RY*( 8)Cl 1 2.14 0.52 0.109 63. BD*( 1)Cl 1 - F 3 / 62. BD*( 1)Cl 1 - F 2 48.83 0.17 0.198 63. BD*( 1)Cl 1 - F 3 / 64. BD*( 1)Cl 1 - F 4 48.83 0.17 0.198 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 7.66 0.35 0.154 64. BD*( 1)Cl 1 - F 4 / 32. RY*( 1) F 2 0.74 1.52 0.099 64. BD*( 1)Cl 1 - F 4 / 37. RY*( 6) F 2 0.57 2.01 0.100 64. BD*( 1)Cl 1 - F 4 / 57. RY*( 6) F 4 1.10 2.01 0.139 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (F3Cl) 1. BD ( 1)Cl 1 - F 2 1.85705 -0.56973 64(g),63(g),62(g),30(g) 57(v) 2. BD ( 1)Cl 1 - F 3 1.90739 -0.73296 62(g),64(g),63(g),30(g) 3. BD ( 1)Cl 1 - F 4 1.85705 -0.56973 62(g),63(g),64(g),30(g) 37(v) 4. CR ( 1)Cl 1 2.00000 -100.75714 5. CR ( 2)Cl 1 1.99998 -10.65185 6. CR ( 3)Cl 1 2.00000 -7.43019 7. CR ( 4)Cl 1 1.99998 -7.44581 8. CR ( 5)Cl 1 1.99998 -7.44716 9. CR ( 1) F 2 1.99999 -24.56102 64(v) 10. CR ( 1) F 3 1.99998 -24.62898 62(v),64(v) 11. CR ( 1) F 4 1.99999 -24.56102 62(v) 12. LP ( 1)Cl 1 1.99930 -0.44538 13. LP ( 2)Cl 1 1.99924 -0.90492 63(g) 14. LP ( 1) F 2 1.99937 -1.14697 64(v),27(v) 15. LP ( 2) F 2 1.99633 -0.40014 25(v) 16. LP ( 3) F 2 1.93562 -0.41603 63(v),64(v),23(v) 17. LP ( 1) F 3 1.99938 -1.23973 62(v),64(v) 18. LP ( 2) F 3 1.99622 -0.46715 26(v) 19. LP ( 3) F 3 1.97239 -0.46468 62(v),64(v),23(v) 20. LP ( 1) F 4 1.99937 -1.14697 62(v),27(v) 21. LP ( 2) F 4 1.99633 -0.40014 25(v) 22. LP ( 3) F 4 1.93562 -0.41603 63(v),62(v),23(v) 23. RY*( 1)Cl 1 0.01127 0.70241 24. RY*( 2)Cl 1 0.00811 0.42655 25. RY*( 3)Cl 1 0.00686 0.72586 26. RY*( 4)Cl 1 0.00375 0.70988 27. RY*( 5)Cl 1 0.00167 0.51657 28. RY*( 6)Cl 1 0.00045 0.83124 29. RY*( 7)Cl 1 0.00030 0.39389 30. RY*( 8)Cl 1 0.00015 0.51472 31. RY*( 9)Cl 1 0.00000 4.12434 32. RY*( 1) F 2 0.00063 1.68604 33. RY*( 2) F 2 0.00021 1.48722 34. RY*( 3) F 2 0.00020 1.74582 35. RY*( 4) F 2 0.00007 1.35830 36. RY*( 5) F 2 0.00004 1.69832 37. RY*( 6) F 2 0.00004 2.17336 38. RY*( 7) F 2 0.00002 2.54111 39. RY*( 8) F 2 0.00000 2.43763 40. RY*( 9) F 2 0.00000 1.94270 41. RY*( 10) F 2 0.00001 1.83088 42. RY*( 1) F 3 0.00077 1.45592 43. RY*( 2) F 3 0.00034 1.86110 44. RY*( 3) F 3 0.00032 1.70298 45. RY*( 4) F 3 0.00008 1.64168 46. RY*( 5) F 3 0.00003 1.78863 47. RY*( 6) F 3 0.00004 2.00064 48. RY*( 7) F 3 0.00002 1.87168 49. RY*( 8) F 3 0.00000 3.30449 50. RY*( 9) F 3 0.00000 1.31735 51. RY*( 10) F 3 0.00000 1.60435 52. RY*( 1) F 4 0.00063 1.68604 53. RY*( 2) F 4 0.00021 1.48722 54. RY*( 3) F 4 0.00020 1.74582 55. RY*( 4) F 4 0.00007 1.35830 56. RY*( 5) F 4 0.00004 1.69832 57. RY*( 6) F 4 0.00004 2.17336 58. RY*( 7) F 4 0.00002 2.54111 59. RY*( 8) F 4 0.00000 2.43763 60. RY*( 9) F 4 0.00000 1.94270 61. RY*( 10) F 4 0.00001 1.83088 62. BD*( 1)Cl 1 - F 2 0.18180 0.16327 64(g),63(g),30(g),37(g) 52(v),24(g),57(v) 63. BD*( 1)Cl 1 - F 3 0.14927 -0.00281 62(g),64(g),30(g),24(g) 64. BD*( 1)Cl 1 - F 4 0.18180 0.16327 62(g),63(g),30(g),57(g) 32(v),24(g),37(v) ------------------------------- Total Lewis 43.45056 ( 98.7513%) Valence non-Lewis 0.51287 ( 1.1656%) Rydberg non-Lewis 0.03658 ( 0.0831%) ------------------------------- 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 --- -0.0043 -0.0030 0.0005 6.2953 8.9882 11.5223 Low frequencies --- 305.0707 309.0593 401.2483 Diagonal vibrational polarizability: 5.0948699 6.0469263 17.7728623 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 A' A' A" Frequencies -- 305.0707 309.0593 401.2483 Red. masses -- 21.4774 24.5095 19.3606 Frc consts -- 1.1777 1.3793 1.8365 IR Inten -- 13.5080 18.0832 0.9486 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 0.39 0.00 0.59 0.00 0.00 0.00 0.00 0.15 2 9 0.00 -0.57 -0.08 -0.57 0.00 0.00 0.00 0.36 0.25 3 9 0.00 0.42 0.00 0.06 0.00 0.00 0.00 0.00 -0.77 4 9 0.00 -0.57 0.08 -0.57 0.00 0.00 0.00 -0.36 0.25 4 5 6 A' A' A" Frequencies -- 540.4399 735.4244 751.8520 Red. masses -- 19.0523 22.7471 25.3118 Frc consts -- 3.2786 7.2486 8.4302 IR Inten -- 2.7359 37.9644 369.9960 Atom AN X Y Z X Y Z X Y Z 1 17 0.00 -0.06 0.00 0.00 0.48 0.00 0.00 0.00 0.63 2 9 0.00 -0.06 0.69 0.00 -0.03 0.17 0.00 0.06 -0.54 3 9 0.00 0.22 0.00 0.00 -0.84 0.00 0.00 0.00 -0.07 4 9 0.00 -0.06 -0.69 0.00 -0.03 -0.17 0.00 -0.06 -0.54 ------------------- - 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 -- 139.39424 404.52242 543.91664 X 0.00000 0.00341 0.99999 Y 0.00000 0.99999 -0.00341 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.62136 0.21411 0.15924 Rotational constants (GHZ): 12.94703 4.46141 3.31805 Zero-point vibrational energy 18201.7 (Joules/Mol) 4.35032 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 438.93 444.67 577.31 777.57 1058.11 (Kelvin) 1081.75 Zero-point correction= 0.006933 (Hartree/Particle) Thermal correction to Energy= 0.011285 Thermal correction to Enthalpy= 0.012229 Thermal correction to Gibbs Free Energy= -0.020648 Sum of electronic and zero-point Energies= -759.458384 Sum of electronic and thermal Energies= -759.454032 Sum of electronic and thermal Enthalpies= -759.453088 Sum of electronic and thermal Free Energies= -759.485965 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.081 13.407 69.196 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.468 Rotational 0.889 2.981 24.931 Vibrational 5.304 7.445 4.796 Vibration 1 0.696 1.664 1.389 Vibration 2 0.698 1.656 1.367 Vibration 3 0.767 1.467 0.958 Vibration 4 0.896 1.161 0.564 Q Log10(Q) Ln(Q) Total Bot 0.314376D+10 9.497449 21.868685 Total V=0 0.485572D+13 12.686254 29.211179 Vib (Bot) 0.144664D-02 -2.839639 -6.538511 Vib (Bot) 1 0.621595D+00 -0.206492 -0.475466 Vib (Bot) 2 0.612167D+00 -0.213130 -0.490749 Vib (Bot) 3 0.443799D+00 -0.352814 -0.812385 Vib (Bot) 4 0.293037D+00 -0.533077 -1.227456 Vib (V=0) 0.223442D+01 0.349165 0.803982 Vib (V=0) 1 0.129773D+01 0.113186 0.260620 Vib (V=0) 2 0.129041D+01 0.110728 0.254961 Vib (V=0) 3 0.116855D+01 0.067647 0.155762 Vib (V=0) 4 0.107954D+01 0.033240 0.076538 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.346643D+08 7.539882 17.361221 Rotational 0.626912D+05 4.797206 11.045976 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000005007 -0.000008672 0.000223240 2 9 0.000104816 -0.000071733 -0.000047179 3 9 0.000014721 0.000025498 -0.000128881 4 9 -0.000114530 0.000054907 -0.000047179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223240 RMS 0.000093153 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000132182 RMS 0.000093205 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 0.20602 R2 0.01634 0.24995 R3 0.01165 0.01634 0.20602 A1 0.01142 0.01156 -0.01600 0.19243 A2 -0.00457 0.02312 -0.00457 0.04693 0.09386 A3 -0.01600 0.01156 0.01142 -0.14550 0.04693 D1 0.00000 0.00001 0.00000 -0.00002 -0.00005 A3 D1 A3 0.19243 D1 -0.00002 0.00185 ITU= 0 Eigenvalues --- 0.00185 0.13177 0.18932 0.21075 0.26588 Eigenvalues --- 0.34299 Angle between quadratic step and forces= 69.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045302 RMS(Int)= 0.00000304 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 3.05D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.26698 -0.00013 0.00000 -0.00053 -0.00053 3.26645 R2 3.12113 -0.00013 0.00000 -0.00055 -0.00055 3.12058 R3 3.26698 -0.00013 0.00000 -0.00053 -0.00053 3.26645 A1 1.52051 0.00004 0.00000 0.00032 0.00032 1.52083 A2 3.04102 0.00008 0.00000 0.00064 0.00064 3.04166 A3 1.52051 0.00004 0.00000 0.00032 0.00032 1.52083 D1 0.00333 -0.00001 0.00000 -0.00335 -0.00335 -0.00001 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000734 0.001800 YES RMS Displacement 0.000455 0.001200 YES Predicted change in Energy=-1.543788D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7288 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.6516 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.7288 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 87.119 -DE/DX = 0.0 ! ! A2 A(2,1,4) 174.2379 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 87.119 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 0.191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-144|Freq|RB3LYP|6-31G(d,p)|Cl1F3|DUT15|26-F eb-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 G(d,p) Freq||Title Card Required||0,1|Cl,1.3276587326,0.5620560382,-0. 0588406445|F,-0.1764559932,1.4101096797,0.0262488371|F,1.1575006148,0. 2673335396,1.5573494712|F,2.8141520871,-0.3165187129,0.0262488421||Ver sion=EM64W-G09RevD.01|State=1-A'|HF=-759.4653167|RMSD=8.585e-010|RMSF= 9.315e-005|ZeroPoint=0.0069327|Thermal=0.0112847|Dipole=0.0339343,0.05 87759,-0.3237641|DipoleDeriv=2.2194298,-0.9098753,-0.0455058,-0.909875 3,1.1687964,-0.0788184,-0.0455413,-0.0788799,1.0563915,-0.996052,0.430 3662,-0.054218,0.3860852,-0.5046262,0.0336455,0.1284514,-0.0718156,-0. 283075,-0.2423613,0.0847431,0.043477,0.0847431,-0.1445083,0.0753043,0. 0435098,0.0753612,-0.4902416,-0.9810165,0.394766,0.0562468,0.4390469,- 0.5196618,-0.0301314,-0.1264198,0.0753344,-0.283075|Polar=27.4804589,- 9.5494475,16.453707,-0.8119562,-1.4063495,18.3092543|PG=CS [SG(Cl1F1), X(F2)]|NImag=0||0.33095338,-0.14949562,0.15833071,-0.02314157,-0.04008 237,0.28203909,-0.15202355,0.06270087,0.02517192,0.16003840,0.06219231 ,-0.06509662,-0.01502717,-0.08060118,0.06392704,0.02733167,-0.01627268 ,-0.03078915,-0.00735555,-0.00006643,0.03508044,-0.03802115,0.01818527 ,0.02356952,-0.00396500,0.00776562,-0.02687418,0.05478516,0.01818527,- 0.01702261,0.04082361,0.00450413,-0.00865974,0.01736948,-0.02535470,0. 02550808,0.02356828,0.04082146,-0.22046078,-0.01347500,0.00963490,-0.0 0944181,-0.02517485,-0.04360411,0.23934439,-0.14090868,0.06860948,-0.0 2559987,-0.00404985,0.01064324,0.00689806,-0.01279901,0.00266530,0.015 08157,0.15775755,0.06911804,-0.07621148,0.01428593,0.01339618,0.009829 31,-0.00103037,-0.00059619,0.00017427,-0.00685225,-0.08191803,0.066207 89,-0.02775839,0.01553358,-0.03078915,-0.00434136,0.00545871,0.0051505 2,0.02847950,-0.01458898,-0.00944181,0.00362024,-0.00640331,0.03508044 ||0.00000501,0.00000867,-0.00022324,-0.00010482,0.00007173,0.00004718, -0.00001472,-0.00002550,0.00012888,0.00011453,-0.00005491,0.00004718|| |@ HUMANKIND PERIODICALLY GOES THROUGH A SPEEDUP OF ITS AFFAIRS, THEREBY EXPERIENCING THE RACE BETWEEN THE RENEWABLE VITALITY OF THE LIVING, AND THE BECKONING VITIATION OF DECADENCE. IN THIS PERIODIC RACE, ANY PAUSE BECOMES A LUXURY. ONLY THEN CAN ONE REFLECT THAT ALL IS PERMITTED; ALL IS POSSIBLE. -- THE APOCRYPHA OF MUAD'DIB CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 16.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 26 08:47:08 2018.