Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110107/Gau-27997.inp" -scrdir="/scratch/webmo-13362/110107/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 27998. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. --------------------- #N B3LYP/gen OPT FREQ --------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,25=1,30=1,71=1,74=-5,82=7/1,2,3; 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=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --- F5I --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 3 A3 2 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 2.05 B2 2.05 B3 2.05 B4 2.05 B5 2.05 A1 90. A2 90. A3 90. A4 90. D1 -90. D2 180. D3 90. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.05 estimate D2E/DX2 ! ! R2 R(1,3) 2.05 estimate D2E/DX2 ! ! R3 R(1,4) 2.05 estimate D2E/DX2 ! ! R4 R(1,5) 2.05 estimate D2E/DX2 ! ! R5 R(1,6) 2.05 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,6) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A9 L(2,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A10 L(4,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(2,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! A12 L(4,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,6,3) -90.0 estimate D2E/DX2 ! ! D3 D(3,1,5,4) -90.0 estimate D2E/DX2 ! ! D4 D(3,1,6,5) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 2.050000 3 9 0 2.050000 0.000000 0.000000 4 9 0 0.000000 2.050000 0.000000 5 9 0 0.000000 0.000000 -2.050000 6 9 0 0.000000 -2.050000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 2.050000 0.000000 3 F 2.050000 2.899138 0.000000 4 F 2.050000 2.899138 2.899138 0.000000 5 F 2.050000 4.100000 2.899138 2.899138 0.000000 6 F 2.050000 2.899138 2.899138 4.100000 2.899138 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.188265 2 9 0 0.000000 2.050000 0.188265 3 9 0 0.000000 0.000000 -1.861735 4 9 0 -2.050000 0.000000 0.188265 5 9 0 0.000000 -2.050000 0.188265 6 9 0 2.050000 0.000000 0.188265 --------------------------------------------------------------------- Rotational constants (GHZ): 2.1719318 2.1719318 1.5824587 General basis read from cards: (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 64 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 152 basis functions, 253 primitive gaussians, 162 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 754.8403619589 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 5.02D-03 NBF= 64 16 36 36 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 64 16 36 36 Defaulting to unpruned grid for atomic number 53. ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (B2) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (B1) (E) (E) (B2) (E) (E) (A2) (A1) (E) (E) (B2) (B1) (E) (E) (A2) (B1) (B2) (E) (E) (A1) (B2) (A1) (E) (E) (E) (E) (B1) (A1) (A1) (B2) (B1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (B1) (A1) (B2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=85025370. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. EnCoef did 4 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7418.68928049 A.U. after 17 cycles NFock= 17 Conv=0.76D-08 -V/T= 2.0003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (B2) (E) (E) (B2) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (B1) (E) (E) (B2) (A1) (E) (E) (B1) (B2) (B2) (A2) (E) (E) (A1) (E) (E) (B2) (B1) (A2) (E) (E) (A1) (E) (E) (E) (E) (B1) (A1) (A1) (B2) (A1) (E) (E) (E) (E) (B1) (B2) (E) (E) (A1) (E) (E) (A1) (A2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (B1) (A1) (B2) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- **********-176.58370-165.98688-165.98688-165.98616 Alpha occ. eigenvalues -- -36.07811 -31.56791 -31.56791 -31.56492 -24.75420 Alpha occ. eigenvalues -- -24.70338 -24.70338 -24.70338 -24.70337 -23.22013 Alpha occ. eigenvalues -- -23.22007 -23.21805 -23.21805 -23.21741 -6.62350 Alpha occ. eigenvalues -- -5.02621 -5.02621 -5.02136 -2.29227 -2.29180 Alpha occ. eigenvalues -- -2.28816 -2.28816 -2.28724 -1.24149 -1.20463 Alpha occ. eigenvalues -- -1.19424 -1.19424 -1.18217 -0.81408 -0.57740 Alpha occ. eigenvalues -- -0.57740 -0.57235 -0.48455 -0.48455 -0.47145 Alpha occ. eigenvalues -- -0.46739 -0.45921 -0.44406 -0.44406 -0.44191 Alpha occ. eigenvalues -- -0.44191 -0.44043 -0.42828 -0.37838 Alpha virt. eigenvalues -- -0.22896 -0.14754 -0.14754 0.13358 0.17299 Alpha virt. eigenvalues -- 0.17299 0.20710 0.25729 0.25729 0.26944 Alpha virt. eigenvalues -- 0.45242 0.54227 0.91690 0.91690 0.91780 Alpha virt. eigenvalues -- 0.94377 0.94460 0.95284 0.95284 0.97236 Alpha virt. eigenvalues -- 0.97662 1.00070 1.00070 1.03596 1.04770 Alpha virt. eigenvalues -- 1.09094 1.09094 1.16068 1.21772 1.21772 Alpha virt. eigenvalues -- 1.44488 1.45495 1.54125 1.54125 1.83694 Alpha virt. eigenvalues -- 3.52980 3.58128 3.58827 3.58827 3.61979 Alpha virt. eigenvalues -- 3.62833 3.70629 3.70629 3.72252 3.72272 Alpha virt. eigenvalues -- 3.73048 3.73147 3.73517 3.73517 3.75437 Alpha virt. eigenvalues -- 3.75814 3.75814 3.75880 3.75886 3.75895 Alpha virt. eigenvalues -- 3.75908 3.75908 3.77444 3.85141 3.85141 Alpha virt. eigenvalues -- 3.99107 3.99107 4.04940 4.18713 4.40973 Alpha virt. eigenvalues -- 4.64371 5.77653 5.80772 5.80772 5.94082 Alpha virt. eigenvalues -- 5.94082 5.94496 5.98700 6.02069 6.02069 Alpha virt. eigenvalues -- 6.03799 6.06090 6.06090 6.06733 6.07451 Alpha virt. eigenvalues -- 6.11292 6.11542 6.12343 6.12343 27.44099 Alpha virt. eigenvalues -- 28.07804 28.11420 28.11420 28.30494 28.30494 Alpha virt. eigenvalues -- 28.31328 28.44752 28.51940 66.56413 66.59145 Alpha virt. eigenvalues -- 66.63111 66.63111 66.68850 127.62343 127.64801 Alpha virt. eigenvalues -- 127.64801 151.251271901.37960 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 50.484798 0.118274 0.149719 0.118274 0.118274 0.118274 2 F 0.118274 9.285014 -0.004323 -0.002349 0.000084 -0.002349 3 F 0.149719 -0.004323 9.182556 -0.004323 -0.004323 -0.004323 4 F 0.118274 -0.002349 -0.004323 9.285014 -0.002349 0.000084 5 F 0.118274 0.000084 -0.004323 -0.002349 9.285014 -0.002349 6 F 0.118274 -0.002349 -0.004323 0.000084 -0.002349 9.285014 Mulliken charges: 1 1 I 1.892388 2 F -0.394351 3 F -0.314985 4 F -0.394351 5 F -0.394351 6 F -0.394351 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.892388 2 F -0.394351 3 F -0.314985 4 F -0.394351 5 F -0.394351 6 F -0.394351 Electronic spatial extent (au): = 790.2003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 1.6234 Tot= 1.6234 Quadrupole moment (field-independent basis, Debye-Ang): XX= -60.0575 YY= -60.0575 ZZ= -51.0693 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9961 YY= -2.9961 ZZ= 5.9922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.8126 XYY= 0.0000 XXY= 0.0000 XXZ= -0.9542 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.9542 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.8398 YYYY= -335.8398 ZZZZ= -155.5339 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -97.7789 XXZZ= -74.0304 YYZZ= -74.0304 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.548403619589D+02 E-N=-1.911789346907D+04 KE= 7.416359998876D+03 Symmetry A1 KE= 5.020313482146D+03 Symmetry A2 KE= 2.055102852021D+02 Symmetry B1 KE= 1.095268115764D+03 Symmetry B2 KE= 1.095268115764D+03 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.012703161 0.000000000 0.000000000 2 9 0.009957468 0.000000000 -0.030471374 3 9 -0.052533033 0.000000000 0.000000000 4 9 0.009957468 -0.030471374 0.000000000 5 9 0.009957468 0.000000000 0.030471374 6 9 0.009957468 0.030471374 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.052533033 RMS 0.019764886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052533033 RMS 0.019570268 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.05594 0.07076 0.10629 0.12615 0.12615 Eigenvalues --- 0.15869 0.15869 0.15869 0.15869 0.15869 Eigenvalues --- 0.18154 0.25000 RFO step: Lambda=-4.53891960D-02 EMin= 5.59375437D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.08492977 RMS(Int)= 0.00321044 Iteration 2 RMS(Cart)= 0.00300017 RMS(Int)= 0.00150161 Iteration 3 RMS(Cart)= 0.00000608 RMS(Int)= 0.00150160 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150160 ClnCor: largest displacement from symmetrization is 3.03D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87394 -0.03047 0.00000 -0.08953 -0.08635 3.78759 R2 3.87394 -0.05253 0.00000 -0.15435 -0.15438 3.71956 R3 3.87394 -0.03047 0.00000 -0.08953 -0.08635 3.78759 R4 3.87394 -0.03047 0.00000 -0.08953 -0.08635 3.78759 R5 3.87394 -0.03047 0.00000 -0.08953 -0.08635 3.78759 A1 1.57080 -0.00701 0.00000 -0.04694 -0.04926 1.52154 A2 1.57080 0.00000 0.00000 0.00000 -0.00242 1.56837 A3 1.57080 0.00000 0.00000 0.00000 -0.00242 1.56837 A4 1.57080 -0.00771 0.00000 -0.05184 -0.04926 1.52154 A5 1.57080 -0.01052 0.00000 -0.05346 -0.04926 1.52154 A6 1.57080 -0.01543 0.00000 -0.06021 -0.04926 1.52154 A7 1.57080 0.00000 0.00000 0.00000 -0.00242 1.56837 A8 1.57080 0.00000 0.00000 0.00000 -0.00242 1.56837 A9 3.14159 -0.01753 0.00000 -0.10040 -0.09852 3.04307 A10 3.14159 0.00000 0.00000 0.00000 -0.00485 3.13674 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.02314 0.00000 0.11206 0.09840 3.23999 D1 1.57080 -0.00701 0.00000 -0.04694 -0.04920 1.52160 D2 -1.57080 0.00701 0.00000 0.04694 0.04920 -1.52160 D3 -1.57080 0.00771 0.00000 0.05184 0.04920 -1.52160 D4 -1.57080 0.01052 0.00000 0.05346 0.04920 -1.52160 Item Value Threshold Converged? Maximum Force 0.052533 0.000450 NO RMS Force 0.019570 0.000300 NO Maximum Displacement 0.262343 0.001800 NO RMS Displacement 0.081133 0.001200 NO Predicted change in Energy=-2.072353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.057132 0.000000 0.000000 2 9 0 0.041559 0.000000 2.001875 3 9 0 1.911174 0.000000 0.000000 4 9 0 0.041559 2.001875 0.000000 5 9 0 0.041559 0.000000 -2.001875 6 9 0 0.041559 -2.001875 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 2.004306 0.000000 3 F 1.968306 2.739154 0.000000 4 F 2.004306 2.831079 2.739154 0.000000 5 F 2.004306 4.003750 2.739154 2.831079 0.000000 6 F 2.004306 2.831079 2.739154 4.003750 2.831079 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.217017 2 9 0 0.000000 2.001875 0.118325 3 9 0 0.000000 0.000000 -1.751289 4 9 0 -2.001875 0.000000 0.118325 5 9 0 0.000000 -2.001875 0.118325 6 9 0 2.001875 0.000000 0.118325 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3232258 2.3232258 1.6594580 Basis read from rwf: (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 64 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 152 basis functions, 253 primitive gaussians, 162 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 776.5578035208 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 5.00D-03 NBF= 64 16 36 36 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 64 16 36 36 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110107/Gau-27998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=85025370. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7418.71166824 A.U. after 14 cycles NFock= 14 Conv=0.23D-08 -V/T= 2.0003 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000895231 0.000000000 0.000000000 2 9 0.007538498 0.000000000 -0.019262919 3 9 -0.031049222 0.000000000 0.000000000 4 9 0.007538498 -0.019262919 0.000000000 5 9 0.007538498 0.000000000 0.019262919 6 9 0.007538498 0.019262919 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.031049222 RMS 0.012193832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031049222 RMS 0.012862276 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.24D-02 DEPred=-2.07D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1232D-01 Trust test= 1.08D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04811 0.06611 0.10508 0.12513 0.12659 Eigenvalues --- 0.15440 0.15869 0.15869 0.15869 0.15957 Eigenvalues --- 0.18228 0.24964 RFO step: Lambda=-1.47435159D-03 EMin= 4.81148311D-02 Quartic linear search produced a step of 1.13819. Iteration 1 RMS(Cart)= 0.11675750 RMS(Int)= 0.00964069 Iteration 2 RMS(Cart)= 0.00794250 RMS(Int)= 0.00569849 Iteration 3 RMS(Cart)= 0.00004298 RMS(Int)= 0.00569838 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00569838 ClnCor: largest displacement from symmetrization is 7.77D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78759 -0.01887 -0.09828 0.00472 -0.08695 3.70064 R2 3.71956 -0.03105 -0.17571 0.03045 -0.14539 3.57417 R3 3.78759 -0.01887 -0.09828 0.00472 -0.08695 3.70064 R4 3.78759 -0.01887 -0.09828 0.00472 -0.08695 3.70064 R5 3.78759 -0.01887 -0.09828 0.00472 -0.08695 3.70064 A1 1.52154 -0.00583 -0.05607 -0.01745 -0.07877 1.44277 A2 1.56837 -0.00057 -0.00276 -0.00561 -0.01388 1.55449 A3 1.56837 -0.00070 -0.00276 -0.00562 -0.01388 1.55449 A4 1.52154 -0.00643 -0.05607 -0.03347 -0.07877 1.44277 A5 1.52154 -0.00875 -0.05607 -0.03406 -0.07877 1.44277 A6 1.52154 -0.01281 -0.05607 -0.05060 -0.07877 1.44277 A7 1.56837 -0.00091 -0.00276 -0.00074 -0.01388 1.55449 A8 1.56837 -0.00115 -0.00276 -0.00137 -0.01388 1.55449 A9 3.04307 -0.01458 -0.11213 -0.05151 -0.15754 2.88554 A10 3.13674 -0.00126 -0.00552 -0.01123 -0.02776 3.10899 A11 3.14159 0.00013 0.00000 0.00052 0.00000 3.14159 A12 3.23999 0.01920 0.11200 0.08362 0.15558 3.39557 D1 1.52160 -0.00581 -0.05600 -0.01720 -0.07779 1.44381 D2 -1.52160 0.00581 0.05600 0.01719 0.07779 -1.44381 D3 -1.52160 0.00639 0.05600 0.03348 0.07779 -1.44381 D4 -1.52160 0.00870 0.05600 0.03403 0.07779 -1.44381 Item Value Threshold Converged? Maximum Force 0.031049 0.000450 NO RMS Force 0.012862 0.000300 NO Maximum Displacement 0.336727 0.001800 NO RMS Displacement 0.106141 0.001200 NO Predicted change in Energy=-1.590117D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.158386 0.000000 0.000000 2 9 0 0.091645 0.000000 1.942268 3 9 0 1.732985 0.000000 0.000000 4 9 0 0.091645 1.942268 0.000000 5 9 0 0.091645 0.000000 -1.942268 6 9 0 0.091645 -1.942268 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.958295 0.000000 3 F 1.891371 2.542912 0.000000 4 F 1.958295 2.746782 2.542912 0.000000 5 F 1.958295 3.884536 2.542912 2.746782 0.000000 6 F 1.958295 2.746782 2.542912 3.884536 2.746782 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.265545 2 9 0 0.000000 1.942268 0.015515 3 9 0 0.000000 0.000000 -1.625826 4 9 0 -1.942268 0.000000 0.015515 5 9 0 0.000000 -1.942268 0.015515 6 9 0 1.942268 0.000000 0.015515 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4962796 2.4962796 1.7628763 Basis read from rwf: (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 64 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 152 basis functions, 253 primitive gaussians, 162 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 800.9561842539 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.96D-03 NBF= 64 16 36 36 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 64 16 36 36 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110107/Gau-27998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B2) (B1) (A1) (E) (E) (E) (E) (B2) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=85025370. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7418.72350075 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.004201785 0.000000000 0.000000000 2 9 -0.000580561 0.000000000 -0.004364831 3 9 0.006524027 0.000000000 0.000000000 4 9 -0.000580561 -0.004364831 0.000000000 5 9 -0.000580561 0.000000000 0.004364831 6 9 -0.000580561 0.004364831 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006524027 RMS 0.002766598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006524027 RMS 0.002391669 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.18D-02 DEPred=-1.59D-02 R= 7.44D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 8.4853D-01 1.1656D+00 Trust test= 7.44D-01 RLast= 3.89D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05963 0.08512 0.10340 0.12020 0.12895 Eigenvalues --- 0.14693 0.15869 0.15869 0.15869 0.18416 Eigenvalues --- 0.20486 0.24770 RFO step: Lambda=-7.68178085D-04 EMin= 5.96259703D-02 Quartic linear search produced a step of 0.02096. Iteration 1 RMS(Cart)= 0.01535413 RMS(Int)= 0.00006945 Iteration 2 RMS(Cart)= 0.00000774 RMS(Int)= 0.00006908 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006908 ClnCor: largest displacement from symmetrization is 1.02D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.70064 -0.00440 -0.00182 -0.02842 -0.03020 3.67045 R2 3.57417 0.00652 -0.00305 0.04140 0.03835 3.61252 R3 3.70064 -0.00440 -0.00182 -0.02842 -0.03020 3.67045 R4 3.70064 -0.00440 -0.00182 -0.02842 -0.03020 3.67045 R5 3.70064 -0.00440 -0.00182 -0.02842 -0.03020 3.67045 A1 1.44277 0.00001 -0.00165 0.00089 -0.00083 1.44193 A2 1.55449 0.00000 -0.00029 0.00011 -0.00021 1.55428 A3 1.55449 0.00000 -0.00029 0.00011 -0.00021 1.55428 A4 1.44277 0.00001 -0.00165 0.00068 -0.00083 1.44193 A5 1.44277 0.00002 -0.00165 0.00067 -0.00083 1.44193 A6 1.44277 0.00003 -0.00165 0.00045 -0.00083 1.44193 A7 1.55449 0.00000 -0.00029 0.00024 -0.00021 1.55428 A8 1.55449 0.00001 -0.00029 0.00022 -0.00021 1.55428 A9 2.88554 0.00003 -0.00330 0.00156 -0.00167 2.88387 A10 3.10899 0.00001 -0.00058 0.00022 -0.00042 3.10856 A11 3.14159 0.00000 0.00000 0.00002 0.00000 3.14159 A12 3.39557 -0.00004 0.00326 -0.00111 0.00163 3.39720 D1 1.44381 0.00001 -0.00163 0.00089 -0.00081 1.44299 D2 -1.44381 -0.00001 0.00163 -0.00089 0.00081 -1.44299 D3 -1.44381 -0.00001 0.00163 -0.00065 0.00081 -1.44299 D4 -1.44381 -0.00002 0.00163 -0.00064 0.00081 -1.44299 Item Value Threshold Converged? Maximum Force 0.006524 0.000450 NO RMS Force 0.002392 0.000300 NO Maximum Displacement 0.032167 0.001800 NO RMS Displacement 0.015355 0.001200 NO Predicted change in Energy=-3.957069D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.161657 0.000000 0.000000 2 9 0 0.087941 0.000000 1.926212 3 9 0 1.750007 0.000000 0.000000 4 9 0 0.087941 1.926212 0.000000 5 9 0 0.087941 0.000000 -1.926212 6 9 0 0.087941 -1.926212 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.942316 0.000000 3 F 1.911665 2.544162 0.000000 4 F 1.942316 2.724075 2.544162 0.000000 5 F 1.942316 3.852424 2.544162 2.724075 0.000000 6 F 1.942316 2.724075 2.544162 3.852424 2.724075 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.267250 2 9 0 0.000000 1.926212 0.017652 3 9 0 0.000000 0.000000 -1.644414 4 9 0 -1.926212 0.000000 0.017652 5 9 0 0.000000 -1.926212 0.017652 6 9 0 1.926212 0.000000 0.017652 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5097351 2.5097351 1.7923874 Basis read from rwf: (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 64 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 152 basis functions, 253 primitive gaussians, 162 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 804.4522082509 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.96D-03 NBF= 64 16 36 36 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 64 16 36 36 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110107/Gau-27998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) ExpMin= 8.29D-02 ExpMax= 4.45D+05 ExpMxC= 6.61D+04 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 Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=85025370. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -7418.72368498 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000137678 0.000000000 0.000000000 2 9 0.000760385 0.000000000 0.002507575 3 9 -0.002903861 0.000000000 0.000000000 4 9 0.000760385 0.002507575 0.000000000 5 9 0.000760385 0.000000000 -0.002507575 6 9 0.000760385 -0.002507575 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002903861 RMS 0.001412559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002903861 RMS 0.001341278 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -1.84D-04 DEPred=-3.96D-04 R= 4.66D-01 Trust test= 4.66D-01 RLast= 7.16D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05923 0.08164 0.10295 0.12000 0.12880 Eigenvalues --- 0.15869 0.15869 0.15869 0.18400 0.19424 Eigenvalues --- 0.24490 0.24794 RFO step: Lambda=-1.43493267D-05 EMin= 5.92281578D-02 Quartic linear search produced a step of -0.34574. Iteration 1 RMS(Cart)= 0.00605956 RMS(Int)= 0.00001047 Iteration 2 RMS(Cart)= 0.00001146 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 ClnCor: largest displacement from symmetrization is 1.07D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.67045 0.00258 0.01044 0.00048 0.01094 3.68138 R2 3.61252 -0.00290 -0.01326 0.00362 -0.00964 3.60289 R3 3.67045 0.00258 0.01044 0.00048 0.01094 3.68138 R4 3.67045 0.00258 0.01044 0.00048 0.01094 3.68138 R5 3.67045 0.00258 0.01044 0.00048 0.01094 3.68138 A1 1.44193 -0.00029 0.00029 -0.00310 -0.00282 1.43912 A2 1.55428 -0.00007 0.00007 -0.00079 -0.00073 1.55356 A3 1.55428 -0.00009 0.00007 -0.00079 -0.00073 1.55356 A4 1.44193 -0.00032 0.00029 -0.00312 -0.00282 1.43912 A5 1.44193 -0.00043 0.00029 -0.00312 -0.00282 1.43912 A6 1.44193 -0.00062 0.00029 -0.00314 -0.00282 1.43912 A7 1.55428 -0.00012 0.00007 -0.00080 -0.00073 1.55356 A8 1.55428 -0.00015 0.00007 -0.00080 -0.00073 1.55356 A9 2.88387 -0.00072 0.00058 -0.00622 -0.00564 2.87823 A10 3.10856 -0.00016 0.00015 -0.00158 -0.00145 3.10711 A11 3.14159 0.00002 0.00000 0.00000 0.00000 3.14159 A12 3.39720 0.00093 -0.00056 0.00611 0.00550 3.40270 D1 1.44299 -0.00028 0.00028 -0.00302 -0.00275 1.44024 D2 -1.44299 0.00028 -0.00028 0.00302 0.00275 -1.44024 D3 -1.44299 0.00031 -0.00028 0.00304 0.00275 -1.44024 D4 -1.44299 0.00041 -0.00028 0.00305 0.00275 -1.44024 Item Value Threshold Converged? Maximum Force 0.002904 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.015860 0.001800 NO RMS Displacement 0.006059 0.001200 NO Predicted change in Energy=-7.996755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.164951 0.000000 0.000000 2 9 0 0.090836 0.000000 1.931239 3 9 0 1.741614 0.000000 0.000000 4 9 0 0.090836 1.931239 0.000000 5 9 0 0.090836 0.000000 -1.931239 6 9 0 0.090836 -1.931239 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.948104 0.000000 3 F 1.906565 2.540620 0.000000 4 F 1.948104 2.731184 2.540620 0.000000 5 F 1.948104 3.862477 2.540620 2.731184 0.000000 6 F 1.948104 2.731184 2.540620 3.862477 2.731184 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.269055 2 9 0 0.000000 1.931239 0.013268 3 9 0 0.000000 0.000000 -1.637510 4 9 0 -1.931239 0.000000 0.013268 5 9 0 0.000000 -1.931239 0.013268 6 9 0 1.931239 0.000000 0.013268 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5045388 2.5045388 1.7830692 Basis read from rwf: (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 64 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 152 basis functions, 253 primitive gaussians, 162 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 803.1331569496 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.96D-03 NBF= 64 16 36 36 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 64 16 36 36 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110107/Gau-27998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=85025370. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -7418.72375928 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.001122593 0.000000000 0.000000000 2 9 -0.000183436 0.000000000 -0.000129060 3 9 -0.000388850 0.000000000 0.000000000 4 9 -0.000183436 -0.000129060 0.000000000 5 9 -0.000183436 0.000000000 0.000129060 6 9 -0.000183436 0.000129060 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001122593 RMS 0.000299318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388850 RMS 0.000173081 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 5 DE= -7.43D-05 DEPred=-8.00D-05 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 1.4270D+00 7.9350D-02 Trust test= 9.29D-01 RLast= 2.65D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06025 0.09234 0.10468 0.12026 0.12962 Eigenvalues --- 0.15869 0.15869 0.15869 0.18356 0.19710 Eigenvalues --- 0.24629 0.24922 RFO step: Lambda=-4.47775866D-06 EMin= 6.02479198D-02 Quartic linear search produced a step of -0.05836. Iteration 1 RMS(Cart)= 0.00113882 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 ClnCor: largest displacement from symmetrization is 5.67D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68138 -0.00015 -0.00064 0.00027 -0.00038 3.68101 R2 3.60289 -0.00039 0.00056 -0.00352 -0.00295 3.59993 R3 3.68138 -0.00015 -0.00064 0.00027 -0.00038 3.68101 R4 3.68138 -0.00015 -0.00064 0.00027 -0.00038 3.68101 R5 3.68138 -0.00015 -0.00064 0.00027 -0.00038 3.68101 A1 1.43912 0.00011 0.00016 0.00134 0.00151 1.44062 A2 1.55356 0.00003 0.00004 0.00034 0.00039 1.55395 A3 1.55356 0.00003 0.00004 0.00034 0.00039 1.55395 A4 1.43912 0.00012 0.00016 0.00135 0.00151 1.44062 A5 1.43912 0.00016 0.00016 0.00135 0.00151 1.44062 A6 1.43912 0.00024 0.00016 0.00136 0.00151 1.44062 A7 1.55356 0.00005 0.00004 0.00036 0.00039 1.55395 A8 1.55356 0.00006 0.00004 0.00036 0.00039 1.55395 A9 2.87823 0.00027 0.00033 0.00269 0.00301 2.88124 A10 3.10711 0.00006 0.00008 0.00068 0.00078 3.10789 A11 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 A12 3.40270 -0.00036 -0.00032 -0.00264 -0.00294 3.39976 D1 1.44024 0.00011 0.00016 0.00130 0.00147 1.44171 D2 -1.44024 -0.00011 -0.00016 -0.00130 -0.00147 -1.44171 D3 -1.44024 -0.00012 -0.00016 -0.00131 -0.00147 -1.44171 D4 -1.44024 -0.00016 -0.00016 -0.00131 -0.00147 -1.44171 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000173 0.000300 YES Maximum Displacement 0.004205 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-2.518784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.162725 0.000000 0.000000 2 9 0 0.090127 0.000000 1.931423 3 9 0 1.742277 0.000000 0.000000 4 9 0 0.090127 1.931423 0.000000 5 9 0 0.090127 0.000000 -1.931423 6 9 0 0.090127 -1.931423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.947904 0.000000 3 F 1.905002 2.541652 0.000000 4 F 1.947904 2.731445 2.541652 0.000000 5 F 1.947904 3.862847 2.541652 2.731445 0.000000 6 F 1.947904 2.731445 2.541652 3.862847 2.731445 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.267834 2 9 0 0.000000 1.931423 0.014981 3 9 0 0.000000 0.000000 -1.637168 4 9 0 -1.931423 0.000000 0.014981 5 9 0 0.000000 -1.931423 0.014981 6 9 0 1.931423 0.000000 0.014981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5054453 2.5054453 1.7827283 Basis read from rwf: (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 64 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 152 basis functions, 253 primitive gaussians, 162 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 803.2594722893 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.96D-03 NBF= 64 16 36 36 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 64 16 36 36 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110107/Gau-27998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (A2) (B1) (A2) (B1) (B1) (A2) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) (E) Keep R1 ints in memory in symmetry-blocked form, NReq=85025370. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -7418.72376102 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000387844 0.000000000 0.000000000 2 9 0.000041061 0.000000000 0.000004057 3 9 0.000223599 0.000000000 0.000000000 4 9 0.000041061 0.000004057 0.000000000 5 9 0.000041061 0.000000000 -0.000004057 6 9 0.000041061 -0.000004057 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387844 RMS 0.000107298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000223599 RMS 0.000059055 Search for a local minimum. Step number 6 out of a maximum of 31 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 2 3 4 5 6 DE= -1.74D-06 DEPred=-2.52D-06 R= 6.89D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-03 DXNew= 1.4270D+00 2.0322D-02 Trust test= 6.89D-01 RLast= 6.77D-03 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.06065 0.09822 0.11076 0.12191 0.13352 Eigenvalues --- 0.15869 0.15869 0.15869 0.18851 0.21786 Eigenvalues --- 0.24648 0.24895 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.72138323D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76280 0.23720 Iteration 1 RMS(Cart)= 0.00023531 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 5.63D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68101 0.00001 0.00009 -0.00011 -0.00001 3.68099 R2 3.59993 0.00022 0.00070 0.00033 0.00103 3.60096 R3 3.68101 0.00001 0.00009 -0.00011 -0.00001 3.68099 R4 3.68101 0.00001 0.00009 -0.00011 -0.00001 3.68099 R5 3.68101 0.00001 0.00009 -0.00011 -0.00001 3.68099 A1 1.44062 -0.00003 -0.00036 0.00004 -0.00031 1.44031 A2 1.55395 -0.00001 -0.00009 0.00001 -0.00008 1.55386 A3 1.55395 -0.00001 -0.00009 0.00001 -0.00008 1.55386 A4 1.44062 -0.00003 -0.00036 0.00004 -0.00031 1.44031 A5 1.44062 -0.00004 -0.00036 0.00004 -0.00031 1.44031 A6 1.44062 -0.00006 -0.00036 0.00004 -0.00031 1.44031 A7 1.55395 -0.00001 -0.00009 0.00001 -0.00008 1.55386 A8 1.55395 -0.00001 -0.00009 0.00001 -0.00008 1.55386 A9 2.88124 -0.00007 -0.00071 0.00009 -0.00063 2.88062 A10 3.10789 -0.00002 -0.00018 0.00003 -0.00016 3.10773 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.39976 0.00009 0.00070 -0.00008 0.00061 3.40037 D1 1.44171 -0.00003 -0.00035 0.00004 -0.00031 1.44141 D2 -1.44171 0.00003 0.00035 -0.00004 0.00031 -1.44141 D3 -1.44171 0.00003 0.00035 -0.00004 0.00031 -1.44141 D4 -1.44171 0.00004 0.00035 -0.00004 0.00031 -1.44141 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000932 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.075034D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9479 -DE/DX = 0.0 ! ! R2 R(1,3) 1.905 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.9479 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9479 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9479 -DE/DX = 0.0 ! ! A1 A(2,1,3) 82.5415 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.0345 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.0345 -DE/DX = 0.0 ! ! A4 A(3,1,4) 82.5415 -DE/DX = 0.0 ! ! A5 A(3,1,5) 82.5415 -DE/DX = 0.0 ! ! A6 A(3,1,6) 82.5415 -DE/DX = -0.0001 ! ! A7 A(4,1,5) 89.0345 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.0345 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 165.0831 -DE/DX = -0.0001 ! ! A10 L(4,1,6,2,-1) 178.069 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,6,2,-2) 194.7921 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 82.6039 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -82.6039 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) -82.6039 -DE/DX = 0.0 ! ! D4 D(3,1,6,5) -82.6039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -0.162725 0.000000 0.000000 2 9 0 0.090127 0.000000 1.931423 3 9 0 1.742277 0.000000 0.000000 4 9 0 0.090127 1.931423 0.000000 5 9 0 0.090127 0.000000 -1.931423 6 9 0 0.090127 -1.931423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.947904 0.000000 3 F 1.905002 2.541652 0.000000 4 F 1.947904 2.731445 2.541652 0.000000 5 F 1.947904 3.862847 2.541652 2.731445 0.000000 6 F 1.947904 2.731445 2.541652 3.862847 2.731445 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.267834 2 9 0 0.000000 1.931423 0.014981 3 9 0 0.000000 0.000000 -1.637168 4 9 0 -1.931423 0.000000 0.014981 5 9 0 0.000000 -1.931423 0.014981 6 9 0 1.931423 0.000000 0.014981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5054453 2.5054453 1.7827283 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (B1) (B2) (A1) (E) (E) (B1) (A2) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (A2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- **********-176.56924-165.97257-165.97257-165.97129 Alpha occ. eigenvalues -- -36.06502 -31.55538 -31.55538 -31.55075 -24.73178 Alpha occ. eigenvalues -- -24.70606 -24.70605 -24.70605 -24.70604 -23.20761 Alpha occ. eigenvalues -- -23.20755 -23.20441 -23.20441 -23.20339 -6.61344 Alpha occ. eigenvalues -- -5.01778 -5.01778 -5.00882 -2.28670 -2.28473 Alpha occ. eigenvalues -- -2.27748 -2.27745 -2.27745 -1.27129 -1.21496 Alpha occ. eigenvalues -- -1.21496 -1.21253 -1.19559 -0.79942 -0.59475 Alpha occ. eigenvalues -- -0.59475 -0.58015 -0.49265 -0.49265 -0.48674 Alpha occ. eigenvalues -- -0.48302 -0.46194 -0.45158 -0.45158 -0.44936 Alpha occ. eigenvalues -- -0.43976 -0.43976 -0.43284 -0.38450 Alpha virt. eigenvalues -- -0.14146 -0.10299 -0.10299 0.13515 0.16899 Alpha virt. eigenvalues -- 0.16899 0.22826 0.29860 0.31236 0.31236 Alpha virt. eigenvalues -- 0.50139 0.61814 0.87870 0.87870 0.91654 Alpha virt. eigenvalues -- 0.93634 0.93665 0.94319 0.94319 0.96875 Alpha virt. eigenvalues -- 0.96953 1.03972 1.03972 1.07771 1.08717 Alpha virt. eigenvalues -- 1.16721 1.16721 1.19101 1.23937 1.23937 Alpha virt. eigenvalues -- 1.44787 1.49546 1.54128 1.54128 1.98915 Alpha virt. eigenvalues -- 3.47977 3.56119 3.57868 3.57868 3.68517 Alpha virt. eigenvalues -- 3.70107 3.70107 3.70357 3.71461 3.71461 Alpha virt. eigenvalues -- 3.71583 3.71762 3.72919 3.73458 3.73590 Alpha virt. eigenvalues -- 3.74827 3.74827 3.74949 3.74957 3.75034 Alpha virt. eigenvalues -- 3.75034 3.75080 3.76839 3.82061 3.82061 Alpha virt. eigenvalues -- 4.13418 4.16519 4.16519 4.29269 4.49852 Alpha virt. eigenvalues -- 4.65594 5.75148 5.77845 5.77845 5.90811 Alpha virt. eigenvalues -- 5.90811 5.91385 5.99740 6.00573 6.02347 Alpha virt. eigenvalues -- 6.02347 6.04040 6.09803 6.09803 6.10584 Alpha virt. eigenvalues -- 6.15919 6.20571 6.22177 6.22177 27.54172 Alpha virt. eigenvalues -- 28.10991 28.11936 28.11936 28.33822 28.35760 Alpha virt. eigenvalues -- 28.35760 28.45434 28.55353 66.59602 66.59642 Alpha virt. eigenvalues -- 66.64214 66.64214 66.75866 127.64521 127.66223 Alpha virt. eigenvalues -- 127.66223 151.342251901.47353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 50.372285 0.129838 0.177863 0.129838 0.129838 0.129838 2 F 0.129838 9.293454 -0.015960 -0.005301 0.000128 -0.005301 3 F 0.177863 -0.015960 9.229044 -0.015960 -0.015960 -0.015960 4 F 0.129838 -0.005301 -0.015960 9.293454 -0.005301 0.000128 5 F 0.129838 0.000128 -0.015960 -0.005301 9.293454 -0.005301 6 F 0.129838 -0.005301 -0.015960 0.000128 -0.005301 9.293454 Mulliken charges: 1 1 I 1.930500 2 F -0.396858 3 F -0.343068 4 F -0.396858 5 F -0.396858 6 F -0.396858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.930500 2 F -0.396858 3 F -0.343068 4 F -0.396858 5 F -0.396858 6 F -0.396858 Electronic spatial extent (au): = 703.7979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8352 Tot= 2.8352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3631 YY= -58.3631 ZZ= -50.6957 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5558 YY= -2.5558 ZZ= 5.1116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.7185 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3447 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3447 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -296.9729 YYYY= -296.9729 ZZZZ= -132.8752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.4886 XXZZ= -64.8470 YYZZ= -64.8470 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.032594722893D+02 E-N=-1.921550072852D+04 KE= 7.416983144261D+03 Symmetry A1 KE= 5.020646330460D+03 Symmetry A2 KE= 2.054770938528D+02 Symmetry B1 KE= 1.095429859974D+03 Symmetry B2 KE= 1.095429859974D+03 B after Tr= 0.157144 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: I F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,3,A3,2,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=1.94790412 B2=1.9050021 B3=1.94790412 B4=1.94790412 B5=1.94790412 A1=82.54153677 A2=89.03452256 A3=82.54153677 A4=89.03452256 D1=-82.60393954 D2=180. D3=82.60393954 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\Gen\F5I1\BESSELMAN\22-Apr-2017\0\\#N B3LYP/gen OPT FREQ\\F5I\\0,1\I,-0.1627254319,0.,0.\F,0.0901269498,0., 1.9314233396\F,1.7422766728,0.,0.\F,0.0901269498,1.9314233396,0.\F,0.0 901269498,0.,-1.9314233396\F,0.0901269498,-1.9314233396,0.\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-7418.723761\RMSD=2.810e-09\RMSF=1.073e-0 4\Dipole=-1.115437,0.,0.\Quadrupole=3.8003824,-1.9001912,-1.9001912,0. ,0.,0.\PG=C04V [C4(F1I1),2SGV(F2)]\\@ ALL OUR THINKING ABOUT NATURE MUST NECESSARILY MOVE IN CIRCLES OR SPIRALS; FOR WE CAN ONLY UNDERSTAND NATURE IF WE THINK ABOUT HER, AND WE CAN ONLY THINK BECAUSE OUR BRAIN IS BUILT IN ACCORDANCE WITH NATURE'S LAWS. -- TIMOTHY FERRIS, "GALAXIES" Job cpu time: 0 days 0 hours 3 minutes 42.6 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 12:19:26 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/110107/Gau-27998.chk" --- F5I --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. I,0,-0.1627254319,0.,0. F,0,0.0901269498,0.,1.9314233396 F,0,1.7422766728,0.,0. F,0,0.0901269498,1.9314233396,0. F,0,0.0901269498,0.,-1.9314233396 F,0,0.0901269498,-1.9314233396,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9479 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.905 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.9479 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.9479 calculate D2E/DX2 analytically ! ! R5 R(1,6) 1.9479 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 82.5415 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 89.0345 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 89.0345 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 82.5415 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 82.5415 calculate D2E/DX2 analytically ! ! A6 A(3,1,6) 82.5415 calculate D2E/DX2 analytically ! ! A7 A(4,1,5) 89.0345 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.0345 calculate D2E/DX2 analytically ! ! A9 L(2,1,5,3,-1) 165.0831 calculate D2E/DX2 analytically ! ! A10 L(4,1,6,2,-1) 178.069 calculate D2E/DX2 analytically ! ! A11 L(2,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(4,1,6,2,-2) 194.7921 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 82.6039 calculate D2E/DX2 analytically ! ! D2 D(2,1,6,3) -82.6039 calculate D2E/DX2 analytically ! ! D3 D(3,1,5,4) -82.6039 calculate D2E/DX2 analytically ! ! D4 D(3,1,6,5) -82.6039 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 53 0 -0.162725 0.000000 0.000000 2 9 0 0.090127 0.000000 1.931423 3 9 0 1.742277 0.000000 0.000000 4 9 0 0.090127 1.931423 0.000000 5 9 0 0.090127 0.000000 -1.931423 6 9 0 0.090127 -1.931423 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 F 1.947904 0.000000 3 F 1.905002 2.541652 0.000000 4 F 1.947904 2.731445 2.541652 0.000000 5 F 1.947904 3.862847 2.541652 2.731445 0.000000 6 F 1.947904 2.731445 2.541652 3.862847 2.731445 6 6 F 0.000000 Stoichiometry F5I Framework group C4V[C4(FI),2SGV(F2)] Deg. of freedom 3 Full point group C4V NOp 8 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.267834 2 9 0 0.000000 1.931423 0.014981 3 9 0 0.000000 0.000000 -1.637168 4 9 0 -1.931423 0.000000 0.014981 5 9 0 0.000000 -1.931423 0.014981 6 9 0 1.931423 0.000000 0.014981 --------------------------------------------------------------------- Rotational constants (GHZ): 2.5054453 2.5054453 1.7827283 Basis read from chk: "/scratch/webmo-13362/110107/Gau-27998.chk" (5D, 7F) There are 72 symmetry adapted cartesian basis functions of A1 symmetry. There are 16 symmetry adapted cartesian basis functions of A2 symmetry. There are 37 symmetry adapted cartesian basis functions of B1 symmetry. There are 37 symmetry adapted cartesian basis functions of B2 symmetry. There are 64 symmetry adapted basis functions of A1 symmetry. There are 16 symmetry adapted basis functions of A2 symmetry. There are 36 symmetry adapted basis functions of B1 symmetry. There are 36 symmetry adapted basis functions of B2 symmetry. 152 basis functions, 253 primitive gaussians, 162 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 803.2594722893 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 152 RedAO= T EigKep= 4.96D-03 NBF= 64 16 36 36 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 64 16 36 36 Defaulting to unpruned grid for atomic number 53. Initial guess from the checkpoint file: "/scratch/webmo-13362/110107/Gau-27998.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (B1) (B2) (A1) (E) (E) (B1) (A2) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (A2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=85025370. 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. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -7418.72376102 A.U. after 1 cycles NFock= 1 Conv=0.80D-09 -V/T= 2.0002 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 152 NBasis= 152 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 152 NOA= 49 NOB= 49 NVA= 103 NVB= 103 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Keep R1 ints in memory in symmetry-blocked form, NReq=84927575. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.21D-14 8.33D-09 XBig12= 4.99D+01 4.88D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.21D-14 8.33D-09 XBig12= 1.24D+01 1.04D+00. 12 vectors produced by pass 2 Test12= 4.21D-14 8.33D-09 XBig12= 1.90D-01 1.68D-01. 12 vectors produced by pass 3 Test12= 4.21D-14 8.33D-09 XBig12= 8.27D-03 2.65D-02. 12 vectors produced by pass 4 Test12= 4.21D-14 8.33D-09 XBig12= 6.14D-05 2.38D-03. 12 vectors produced by pass 5 Test12= 4.21D-14 8.33D-09 XBig12= 4.36D-07 1.82D-04. 12 vectors produced by pass 6 Test12= 4.21D-14 8.33D-09 XBig12= 2.28D-09 1.40D-05. 7 vectors produced by pass 7 Test12= 4.21D-14 8.33D-09 XBig12= 7.53D-12 5.65D-07. 3 vectors produced by pass 8 Test12= 4.21D-14 8.33D-09 XBig12= 3.01D-14 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 94 with 12 vectors. Isotropic polarizability for W= 0.000000 35.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (A1) (E) (E) (A1) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (E) (E) (B1) (B2) (A1) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (E) (E) (A1) (A1) (B1) (E) (E) (B2) (E) (E) (A1) (E) (E) (A2) (B2) (B1) (B2) (A1) (E) (E) (B1) (A2) (E) (E) (B2) (A1) (E) (E) (B1) (E) (E) (A1) (A1) (B2) (A1) (E) (E) (E) (E) (B1) (B2) (A1) (E) (E) (A1) (E) (E) (A2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (B1) (E) (E) (A1) (B2) (B2) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- **********-176.56924-165.97257-165.97257-165.97129 Alpha occ. eigenvalues -- -36.06502 -31.55538 -31.55538 -31.55075 -24.73178 Alpha occ. eigenvalues -- -24.70606 -24.70605 -24.70605 -24.70604 -23.20761 Alpha occ. eigenvalues -- -23.20755 -23.20441 -23.20441 -23.20339 -6.61344 Alpha occ. eigenvalues -- -5.01778 -5.01778 -5.00882 -2.28670 -2.28473 Alpha occ. eigenvalues -- -2.27748 -2.27745 -2.27745 -1.27129 -1.21496 Alpha occ. eigenvalues -- -1.21496 -1.21253 -1.19559 -0.79942 -0.59475 Alpha occ. eigenvalues -- -0.59475 -0.58015 -0.49265 -0.49265 -0.48674 Alpha occ. eigenvalues -- -0.48302 -0.46194 -0.45158 -0.45158 -0.44936 Alpha occ. eigenvalues -- -0.43976 -0.43976 -0.43284 -0.38450 Alpha virt. eigenvalues -- -0.14146 -0.10299 -0.10299 0.13515 0.16899 Alpha virt. eigenvalues -- 0.16899 0.22826 0.29860 0.31236 0.31236 Alpha virt. eigenvalues -- 0.50139 0.61814 0.87870 0.87870 0.91654 Alpha virt. eigenvalues -- 0.93634 0.93665 0.94319 0.94319 0.96875 Alpha virt. eigenvalues -- 0.96953 1.03972 1.03972 1.07771 1.08717 Alpha virt. eigenvalues -- 1.16721 1.16721 1.19101 1.23937 1.23937 Alpha virt. eigenvalues -- 1.44787 1.49546 1.54128 1.54128 1.98915 Alpha virt. eigenvalues -- 3.47977 3.56119 3.57868 3.57868 3.68517 Alpha virt. eigenvalues -- 3.70107 3.70107 3.70357 3.71461 3.71461 Alpha virt. eigenvalues -- 3.71583 3.71762 3.72919 3.73458 3.73590 Alpha virt. eigenvalues -- 3.74827 3.74827 3.74949 3.74957 3.75034 Alpha virt. eigenvalues -- 3.75034 3.75080 3.76839 3.82061 3.82061 Alpha virt. eigenvalues -- 4.13418 4.16519 4.16519 4.29269 4.49852 Alpha virt. eigenvalues -- 4.65594 5.75148 5.77845 5.77845 5.90811 Alpha virt. eigenvalues -- 5.90811 5.91385 5.99740 6.00573 6.02347 Alpha virt. eigenvalues -- 6.02347 6.04040 6.09803 6.09803 6.10584 Alpha virt. eigenvalues -- 6.15919 6.20571 6.22177 6.22177 27.54172 Alpha virt. eigenvalues -- 28.10991 28.11936 28.11936 28.33822 28.35760 Alpha virt. eigenvalues -- 28.35760 28.45434 28.55353 66.59602 66.59642 Alpha virt. eigenvalues -- 66.64214 66.64214 66.75866 127.64521 127.66223 Alpha virt. eigenvalues -- 127.66223 151.342251901.47353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 50.372285 0.129838 0.177863 0.129838 0.129838 0.129838 2 F 0.129838 9.293454 -0.015960 -0.005301 0.000128 -0.005301 3 F 0.177863 -0.015960 9.229044 -0.015960 -0.015960 -0.015960 4 F 0.129838 -0.005301 -0.015960 9.293454 -0.005301 0.000128 5 F 0.129838 0.000128 -0.015960 -0.005301 9.293454 -0.005301 6 F 0.129838 -0.005301 -0.015960 0.000128 -0.005301 9.293454 Mulliken charges: 1 1 I 1.930500 2 F -0.396858 3 F -0.343068 4 F -0.396858 5 F -0.396858 6 F -0.396858 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.930500 2 F -0.396858 3 F -0.343068 4 F -0.396858 5 F -0.396858 6 F -0.396858 APT charges: 1 1 I 2.827152 2 F -0.590643 3 F -0.464580 4 F -0.590643 5 F -0.590643 6 F -0.590643 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 I 2.827152 2 F -0.590643 3 F -0.464580 4 F -0.590643 5 F -0.590643 6 F -0.590643 Electronic spatial extent (au): = 703.7979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.8352 Tot= 2.8352 Quadrupole moment (field-independent basis, Debye-Ang): XX= -58.3631 YY= -58.3631 ZZ= -50.6957 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5558 YY= -2.5558 ZZ= 5.1116 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 8.7185 XYY= 0.0000 XXY= 0.0000 XXZ= 1.3447 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3447 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -296.9729 YYYY= -296.9729 ZZZZ= -132.8752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -87.4886 XXZZ= -64.8470 YYZZ= -64.8470 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.032594722893D+02 E-N=-1.921550072341D+04 KE= 7.416983143195D+03 Symmetry A1 KE= 5.020646329952D+03 Symmetry A2 KE= 2.054770937769D+02 Symmetry B1 KE= 1.095429859733D+03 Symmetry B2 KE= 1.095429859733D+03 Exact polarizability: 40.252 0.000 40.252 0.000 0.000 26.834 Approx polarizability: 73.408 0.000 73.408 0.000 0.000 40.373 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Full mass-weighted force constant matrix: Low frequencies --- -8.2162 -8.2162 -0.0179 -0.0070 0.0148 39.4808 Low frequencies --- 175.6781 177.9348 177.9348 Diagonal vibrational polarizability: 19.2352537 19.2352537 18.2982502 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 B2 E E Frequencies -- 175.6781 177.9328 177.9328 Red. masses -- 18.9984 20.0532 20.0532 Frc consts -- 0.3455 0.3741 0.3741 IR Inten -- 0.0000 3.3482 3.3482 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 0.10 0.00 2 9 0.00 0.07 0.49 0.63 0.00 0.00 -0.01 0.12 -0.11 3 9 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 0.36 0.00 4 9 0.07 0.00 -0.49 -0.12 -0.01 -0.11 0.00 -0.63 0.00 5 9 0.00 -0.07 0.49 0.63 0.00 0.00 -0.01 0.12 0.11 6 9 -0.07 0.00 -0.49 -0.12 -0.01 0.11 0.00 -0.63 0.00 4 5 6 B1 A1 E Frequencies -- 242.7604 285.0755 315.8921 Red. masses -- 18.9984 25.1676 20.3108 Frc consts -- 0.6597 1.2051 1.1941 IR Inten -- 0.0000 46.5786 11.8459 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 0.00 0.24 0.00 -0.11 0.00 2 9 0.50 0.00 0.00 0.00 -0.14 -0.45 0.00 -0.19 -0.37 3 9 0.00 0.00 0.00 0.00 0.00 0.21 0.01 0.76 0.00 4 9 0.00 -0.50 0.00 0.14 0.00 -0.45 0.00 0.18 0.00 5 9 -0.50 0.00 0.00 0.00 0.14 -0.45 0.00 -0.19 0.37 6 9 0.00 0.50 0.00 -0.14 0.00 -0.45 0.00 0.18 0.00 7 8 9 E B2 A1 Frequencies -- 315.8921 559.6305 575.2696 Red. masses -- 20.3108 18.9984 18.9986 Frc consts -- 1.1941 3.5057 3.7044 IR Inten -- 11.8459 0.0000 0.0631 Atom AN X Y Z X Y Z X Y Z 1 53 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 9 0.18 0.00 0.00 0.00 0.49 -0.07 0.00 -0.45 0.10 3 9 0.76 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 4 9 -0.19 0.00 0.37 0.49 0.00 0.07 0.45 0.00 0.10 5 9 0.18 0.00 0.00 0.00 -0.49 -0.07 0.00 0.45 0.10 6 9 -0.19 0.00 -0.37 -0.49 0.00 0.07 -0.45 0.00 0.10 10 11 12 E E A1 Frequencies -- 632.5137 632.5137 644.7126 Red. masses -- 24.1539 24.1539 21.5615 Frc consts -- 5.6935 5.6935 5.2803 IR Inten -- 196.1567 196.1567 44.3130 Atom AN X Y Z X Y Z X Y Z 1 53 0.22 0.00 0.00 0.00 0.22 0.00 0.00 0.00 -0.15 2 9 -0.04 0.00 0.00 0.00 -0.68 0.10 0.00 -0.19 0.03 3 9 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.91 4 9 -0.68 0.00 -0.10 0.00 -0.04 0.00 0.19 0.00 0.03 5 9 -0.04 0.00 0.00 0.00 -0.68 -0.10 0.00 0.19 0.03 6 9 -0.68 0.00 0.10 0.00 -0.04 0.00 -0.19 0.00 0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 53 and mass 126.90040 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 Atom 5 has atomic number 9 and mass 18.99840 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 221.89242 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 720.32752 720.327521012.34789 X 0.01037 0.99995 0.00000 Y 0.99995 -0.01037 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.12024 0.12024 0.08556 Rotational constants (GHZ): 2.50545 2.50545 1.78273 Zero-point vibrational energy 28326.4 (Joules/Mol) 6.77017 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 252.76 256.01 256.01 349.28 410.16 (Kelvin) 454.50 454.50 805.18 827.68 910.05 910.05 927.60 Zero-point correction= 0.010789 (Hartree/Particle) Thermal correction to Energy= 0.017931 Thermal correction to Enthalpy= 0.018876 Thermal correction to Gibbs Free Energy= -0.020231 Sum of electronic and zero-point Energies= -7418.712972 Sum of electronic and thermal Energies= -7418.705830 Sum of electronic and thermal Enthalpies= -7418.704886 Sum of electronic and thermal Free Energies= -7418.743992 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 11.252 23.405 82.306 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.094 Rotational 0.889 2.981 24.999 Vibrational 9.475 17.443 15.214 Vibration 1 0.628 1.872 2.374 Vibration 2 0.628 1.869 2.350 Vibration 3 0.628 1.869 2.350 Vibration 4 0.659 1.775 1.783 Vibration 5 0.683 1.701 1.503 Vibration 6 0.703 1.643 1.331 Vibration 7 0.703 1.643 1.331 Vibration 8 0.915 1.119 0.525 Vibration 9 0.932 1.085 0.494 Q Log10(Q) Ln(Q) Total Bot 0.202104D+10 9.305576 21.426880 Total V=0 0.185413D+15 14.268140 32.853607 Vib (Bot) 0.239842D-03 -3.620074 -8.335529 Vib (Bot) 1 0.114497D+01 0.058796 0.135383 Vib (Bot) 2 0.112960D+01 0.052925 0.121865 Vib (Bot) 3 0.112960D+01 0.052925 0.121865 Vib (Bot) 4 0.806693D+00 -0.093292 -0.214812 Vib (Bot) 5 0.672606D+00 -0.172239 -0.396596 Vib (Bot) 6 0.596539D+00 -0.224361 -0.516611 Vib (Bot) 7 0.596539D+00 -0.224361 -0.516611 Vib (Bot) 8 0.277823D+00 -0.556231 -1.280770 Vib (Bot) 9 0.266142D+00 -0.574886 -1.323725 Vib (V=0) 0.220034D+02 1.342490 3.091197 Vib (V=0) 1 0.174939D+01 0.242886 0.559265 Vib (V=0) 2 0.173531D+01 0.239378 0.551188 Vib (V=0) 3 0.173531D+01 0.239378 0.551188 Vib (V=0) 4 0.144908D+01 0.161092 0.370929 Vib (V=0) 5 0.133809D+01 0.126486 0.291245 Vib (V=0) 6 0.127837D+01 0.106656 0.245585 Vib (V=0) 7 0.127837D+01 0.106656 0.245585 Vib (V=0) 8 0.107200D+01 0.030195 0.069527 Vib (V=0) 9 0.106642D+01 0.027928 0.064307 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.129918D+09 8.113669 18.682413 Rotational 0.648607D+05 4.811981 11.079996 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000387818 0.000000000 0.000000000 2 9 0.000041059 0.000000000 0.000004047 3 9 0.000223582 0.000000000 0.000000000 4 9 0.000041059 0.000004047 0.000000000 5 9 0.000041059 0.000000000 -0.000004047 6 9 0.000041059 -0.000004047 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000387818 RMS 0.000107290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000223582 RMS 0.000059052 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. ITU= 0 Eigenvalues --- 0.06224 0.06380 0.07297 0.11547 0.13647 Eigenvalues --- 0.14501 0.20768 0.21936 0.22273 0.22551 Eigenvalues --- 0.24591 0.26346 Angle between quadratic step and forces= 21.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024250 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 ClnCor: largest displacement from symmetrization is 1.20D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.68101 0.00001 0.00000 -0.00003 -0.00003 3.68097 R2 3.59993 0.00022 0.00000 0.00100 0.00100 3.60093 R3 3.68101 0.00001 0.00000 -0.00003 -0.00003 3.68097 R4 3.68101 0.00001 0.00000 -0.00003 -0.00003 3.68097 R5 3.68101 0.00001 0.00000 -0.00003 -0.00003 3.68097 A1 1.44062 -0.00003 0.00000 -0.00032 -0.00032 1.44030 A2 1.55395 -0.00001 0.00000 -0.00008 -0.00008 1.55386 A3 1.55395 -0.00001 0.00000 -0.00008 -0.00008 1.55386 A4 1.44062 -0.00003 0.00000 -0.00032 -0.00032 1.44030 A5 1.44062 -0.00004 0.00000 -0.00032 -0.00032 1.44030 A6 1.44062 -0.00006 0.00000 -0.00032 -0.00032 1.44030 A7 1.55395 -0.00001 0.00000 -0.00008 -0.00008 1.55386 A8 1.55395 -0.00001 0.00000 -0.00008 -0.00008 1.55386 A9 2.88124 -0.00007 0.00000 -0.00064 -0.00064 2.88060 A10 3.10789 -0.00002 0.00000 -0.00017 -0.00017 3.10773 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.39976 0.00009 0.00000 0.00063 0.00063 3.40039 D1 1.44171 -0.00003 0.00000 -0.00031 -0.00031 1.44140 D2 -1.44171 0.00003 0.00000 0.00031 0.00031 -1.44140 D3 -1.44171 0.00003 0.00000 0.00031 0.00031 -1.44140 D4 -1.44171 0.00004 0.00000 0.00031 0.00031 -1.44140 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000947 0.001800 YES RMS Displacement 0.000243 0.001200 YES Predicted change in Energy=-2.060792D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9479 -DE/DX = 0.0 ! ! R2 R(1,3) 1.905 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.9479 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9479 -DE/DX = 0.0 ! ! R5 R(1,6) 1.9479 -DE/DX = 0.0 ! ! A1 A(2,1,3) 82.5415 -DE/DX = 0.0 ! ! A2 A(2,1,4) 89.0345 -DE/DX = 0.0 ! ! A3 A(2,1,6) 89.0345 -DE/DX = 0.0 ! ! A4 A(3,1,4) 82.5415 -DE/DX = 0.0 ! ! A5 A(3,1,5) 82.5415 -DE/DX = 0.0 ! ! A6 A(3,1,6) 82.5415 -DE/DX = -0.0001 ! ! A7 A(4,1,5) 89.0345 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.0345 -DE/DX = 0.0 ! ! A9 L(2,1,5,3,-1) 165.0831 -DE/DX = -0.0001 ! ! A10 L(4,1,6,2,-1) 178.069 -DE/DX = 0.0 ! ! A11 L(2,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,6,2,-2) 194.7921 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) 82.6039 -DE/DX = 0.0 ! ! D2 D(2,1,6,3) -82.6039 -DE/DX = 0.0 ! ! D3 D(3,1,5,4) -82.6039 -DE/DX = 0.0 ! ! D4 D(3,1,6,5) -82.6039 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\Gen\F5I1\BESSELMAN\22-Apr-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\\F5I\ \0,1\I,-0.1627254319,0.,0.\F,0.0901269498,0.,1.9314233396\F,1.74227667 28,0.,0.\F,0.0901269498,1.9314233396,0.\F,0.0901269498,0.,-1.931423339 6\F,0.0901269498,-1.9314233396,0.\\Version=EM64L-G09RevD.01\State=1-A1 \HF=-7418.723761\RMSD=7.998e-10\RMSF=1.073e-04\ZeroPoint=0.010789\Ther mal=0.0179313\Dipole=-1.1154371,0.,0.\DipoleDeriv=2.2197921,0.,0.,0.,3 .1308315,0.,0.,0.,3.1308315,-0.3958598,0.,-0.2142857,0.,-0.3154658,0., -0.0276399,0.,-1.0606035,-0.636353,0.,0.,0.,-0.378693,0.,0.,0.,-0.3786 93,-0.3958598,-0.2142857,0.,-0.0276399,-1.0606035,0.,0.,0.,-0.3154658, -0.3958598,0.,0.2142857,0.,-0.3154658,0.,0.0276399,0.,-1.0606035,-0.39 58598,0.2142857,0.,0.0276399,-1.0606035,0.,0.,0.,-0.3154658\Polar=26.8 343875,0.,40.2519784,0.,0.,40.2519784\PG=C04V [C4(F1I1),2SGV(F2)]\NIma g=0\\0.39159463,0.,0.52966789,0.,0.,0.52966790,-0.03984740,0.,-0.04974 566,0.02938091,0.,-0.03193822,0.,0.,0.02221388,-0.04106852,0.,-0.21378 062,0.02729358,0.,0.22160333,-0.23220504,0.,0.,-0.00604890,0.,0.005012 10,0.25640063,0.,-0.03823021,0.,0.,0.00460173,0.,0.,0.04193472,0.,0.,- 0.03823021,0.01975801,0.,-0.00645399,0.,0.,0.04193472,-0.03984740,-0.0 4974566,0.,0.00487768,0.00393479,0.00179366,-0.00604890,0.01975801,0., 0.02938091,-0.04106852,-0.21378062,0.,0.00179366,0.00232717,0.00332612 ,0.00501210,-0.00645399,0.,0.02729358,0.22160333,0.,0.,-0.03193822,0.0 0393479,0.01031247,0.00232717,0.,0.,0.00460173,0.,0.,0.02221388,-0.039 84740,0.,0.04974566,0.00676003,0.,0.00517552,-0.00604890,0.,-0.0197580 1,0.00487768,0.00179366,-0.00393479,0.02938091,0.,-0.03193822,0.,0.,0. 00046827,0.,0.,0.00460173,0.,0.00393479,0.00232717,-0.01031247,0.,0.02 221388,0.04106852,0.,-0.21378062,-0.00517552,0.,-0.00602306,-0.0050121 0,0.,-0.00645399,-0.00179366,-0.00332612,0.00232717,-0.02729358,0.,0.2 2160333,-0.03984740,0.04974566,0.,0.00487768,-0.00393479,0.00179366,-0 .00604890,-0.01975801,0.,0.00676003,0.00517552,0.,0.00487768,-0.003934 79,-0.00179366,0.02938091,0.04106852,-0.21378062,0.,-0.00179366,0.0023 2717,-0.00332612,-0.00501210,-0.00645399,0.,-0.00517552,-0.00602306,0. ,-0.00179366,0.00232717,0.00332612,-0.02729358,0.22160333,0.,0.,-0.031 93822,0.00393479,-0.01031247,0.00232717,0.,0.,0.00460173,0.,0.,0.00046 827,-0.00393479,0.01031247,0.00232717,0.,0.,0.02221388\\0.00038782,0., 0.,-0.00004106,0.,-0.00000405,-0.00022358,0.,0.,-0.00004106,-0.0000040 5,0.,-0.00004106,0.,0.00000405,-0.00004106,0.00000405,0.\\\@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 1 minutes 47.4 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 12:19:36 2017.