Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254222/Gau-1043.inp" -scrdir="/scratch/webmo-13362/254222/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1044. 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 12-Apr-2018 ****************************************** %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; ----------------------- OF4I(-1) B3LYP/6-311G** ----------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 I O 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 F 1 B5 2 A4 3 D3 0 Variables: B1 2.06 B2 2.05 B3 2.05 B4 2.05 B5 2.05 A1 90. A2 90. A3 90. A4 90. D1 -90. D2 90. D3 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.06 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(2,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(2,1,6) 90.0 estimate D2E/DX2 ! ! A5 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A6 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A7 A(4,1,6) 90.0 estimate D2E/DX2 ! ! A8 A(5,1,6) 90.0 estimate D2E/DX2 ! ! A9 L(3,1,6,2,-1) 180.0 estimate D2E/DX2 ! ! A10 L(4,1,5,2,-1) 180.0 estimate D2E/DX2 ! ! A11 L(3,1,6,2,-2) 180.0 estimate D2E/DX2 ! ! A12 L(4,1,5,2,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) -90.0 estimate D2E/DX2 ! ! D3 D(2,1,6,4) 90.0 estimate D2E/DX2 ! ! D4 D(2,1,6,5) -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 8 0 0.000000 0.000000 2.060000 3 9 0 2.050000 0.000000 0.000000 4 9 0 0.000000 2.050000 0.000000 5 9 0 0.000000 -2.050000 0.000000 6 9 0 -2.050000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 2.060000 0.000000 3 F 2.050000 2.906217 0.000000 4 F 2.050000 2.906217 2.899138 0.000000 5 F 2.050000 2.906217 2.899138 4.100000 0.000000 6 F 2.050000 2.906217 4.100000 2.899138 2.899138 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.169897 2 8 0 0.000000 0.000000 -1.890103 3 9 0 0.000000 2.050000 0.169897 4 9 0 2.050000 0.000000 0.169897 5 9 0 -2.050000 0.000000 0.169897 6 9 0 0.000000 -2.050000 0.169897 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2703696 2.2703696 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 733.9287787636 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (B2) (E) (E) (B1) (A1) (A1) (A1) (E) (E) (B2) (A1) (B1) (E) (E) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (B2) (A2) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (B1) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (B2) (A1) (B1) (E) (E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (A1) (B1) (E) (E) (B2) (A2) (E) (E) (A1) (E) (E) (B2) (B1) (A2) (E) (E) (A1) (B2) (E) (E) (E) (E) (B1) (A1) (A1) (E) (E) (A1) (B2) (B1) (B2) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (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 of the initial guess is 1-A1. 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 3 forward-backward iterations EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 100 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. EnCoef did 4 forward-backward iterations Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(RB3LYP) = -7394.17458670 A.U. after 19 cycles NFock= 19 Conv=0.42D-08 -V/T= 2.0003 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A2) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (A1) (E) (E) (B2) (E) (E) (B1) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (A1) (B1) (B2) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (A2) (B1) (B2) (E) (E) (A1) (E) (E) (E) (E) (B1) (A1) (A1) (B2) (E) (E) (A1) (A1) (E) (E) (B1) (B2) (E) (E) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (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 -- **********-176.31066-165.71423-165.71423-165.71195 Alpha occ. eigenvalues -- -35.80561 -31.29703 -31.29703 -31.28949 -24.46090 Alpha occ. eigenvalues -- -24.46090 -24.46090 -24.46089 -22.94977 -22.94971 Alpha occ. eigenvalues -- -22.94454 -22.94454 -22.94286 -18.94079 -6.35198 Alpha occ. eigenvalues -- -4.75852 -4.75852 -4.74389 -2.02737 -2.02694 Alpha occ. eigenvalues -- -2.01497 -2.01497 -2.01153 -0.97922 -0.96226 Alpha occ. eigenvalues -- -0.96226 -0.95080 -0.72549 -0.54410 -0.34013 Alpha occ. eigenvalues -- -0.34013 -0.28131 -0.24467 -0.24076 -0.22386 Alpha occ. eigenvalues -- -0.22386 -0.21628 -0.21628 -0.21352 -0.20155 Alpha occ. eigenvalues -- -0.18524 -0.14726 -0.10368 -0.10368 Alpha virt. eigenvalues -- 0.08560 0.09885 0.09885 0.33224 0.37191 Alpha virt. eigenvalues -- 0.37191 0.44472 0.51398 0.51566 0.51566 Alpha virt. eigenvalues -- 0.71863 0.78897 0.99295 1.01474 1.01474 Alpha virt. eigenvalues -- 1.13307 1.15471 1.15471 1.15644 1.17160 Alpha virt. eigenvalues -- 1.17516 1.21519 1.21519 1.24720 1.25360 Alpha virt. eigenvalues -- 1.29936 1.29936 1.41777 1.44702 1.44702 Alpha virt. eigenvalues -- 1.50058 1.67099 1.75089 1.75089 2.06421 Alpha virt. eigenvalues -- 3.03526 3.03573 3.04182 3.04182 3.12977 Alpha virt. eigenvalues -- 3.79920 3.82661 3.86544 3.87617 3.87617 Alpha virt. eigenvalues -- 3.96260 3.96355 3.96699 3.96699 3.98433 Alpha virt. eigenvalues -- 3.98845 3.98845 3.98912 3.98914 3.98917 Alpha virt. eigenvalues -- 3.98929 3.98929 4.00913 4.07903 4.07903 Alpha virt. eigenvalues -- 4.21832 4.21832 4.29543 4.34077 4.62159 Alpha virt. eigenvalues -- 4.89051 4.99125 4.99125 5.06554 6.05948 Alpha virt. eigenvalues -- 6.06780 6.06780 6.17537 6.21978 6.24377 Alpha virt. eigenvalues -- 6.24377 6.26966 6.26966 6.29009 6.30468 Alpha virt. eigenvalues -- 6.34335 6.34335 6.34569 6.34732 27.71492 Alpha virt. eigenvalues -- 28.36218 28.38426 28.38426 28.57956 28.57956 Alpha virt. eigenvalues -- 28.58186 28.72873 28.78805 49.93421 66.83325 Alpha virt. eigenvalues -- 66.87406 66.87406 66.91840 127.90409 127.91969 Alpha virt. eigenvalues -- 127.91969 151.524921901.65459 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 50.745815 0.288696 0.080595 0.080595 0.080595 0.080595 2 O 0.288696 8.368398 -0.009586 -0.009586 -0.009586 -0.009586 3 F 0.080595 -0.009586 9.438419 -0.001707 -0.001707 0.000075 4 F 0.080595 -0.009586 -0.001707 9.438419 0.000075 -0.001707 5 F 0.080595 -0.009586 -0.001707 0.000075 9.438419 -0.001707 6 F 0.080595 -0.009586 0.000075 -0.001707 -0.001707 9.438419 Mulliken charges: 1 1 I 1.643107 2 O -0.618751 3 F -0.506089 4 F -0.506089 5 F -0.506089 6 F -0.506089 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.643107 2 O -0.618751 3 F -0.506089 4 F -0.506089 5 F -0.506089 6 F -0.506089 Electronic spatial extent (au): = 797.2755 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 3.8437 Tot= 3.8437 Quadrupole moment (field-independent basis, Debye-Ang): XX= -67.9719 YY= -67.9719 ZZ= -60.1277 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6147 YY= -2.6147 ZZ= 5.2295 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 24.7448 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9995 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.9995 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.1151 YYYY= -376.1151 ZZZZ= -200.2236 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -102.1587 XXZZ= -82.8377 YYZZ= -82.8377 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.339287787636D+02 E-N=-1.904095971958D+04 KE= 7.392261825546D+03 Symmetry A1 KE= 5.000856153447D+03 Symmetry A2 KE= 2.052525857043D+02 Symmetry B1 KE= 1.093076543197D+03 Symmetry B2 KE= 1.093076543197D+03 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 0.100366916 2 8 0.000000000 0.000000000 -0.089132158 3 9 -0.006486513 0.000000000 -0.002808689 4 9 0.000000000 -0.006486514 -0.002808689 5 9 0.000000000 0.006486514 -0.002808689 6 9 0.006486513 0.000000000 -0.002808689 ------------------------------------------------------------------- Cartesian Forces: Max 0.100366916 RMS 0.031813619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089132158 RMS 0.019808232 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 --- 0.05841 0.06423 0.12615 0.12615 0.12615 Eigenvalues --- 0.15471 0.15850 0.15869 0.15869 0.15869 Eigenvalues --- 0.15869 0.25000 RFO step: Lambda=-4.22860536D-02 EMin= 5.84141858D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.03344068 RMS(Int)= 0.01996443 Iteration 2 RMS(Cart)= 0.01828152 RMS(Int)= 0.00012029 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00012029 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012029 ClnCor: largest displacement from symmetrization is 5.20D-03 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89284 -0.08913 0.00000 -0.29147 -0.29148 3.60136 R2 3.87394 -0.00649 0.00000 -0.02079 -0.02174 3.85220 R3 3.87394 -0.00649 0.00000 -0.02079 -0.02174 3.85220 R4 3.87394 -0.00649 0.00000 -0.02079 -0.02174 3.85220 R5 3.87394 -0.00649 0.00000 -0.02079 -0.02174 3.85220 A1 1.57080 0.00155 0.00000 0.01447 0.01605 1.58685 A2 1.57080 0.00272 0.00000 0.01645 0.01605 1.58685 A3 1.57080 0.00272 0.00000 0.01645 0.01605 1.58685 A4 1.57080 0.00466 0.00000 0.01889 0.01605 1.58685 A5 1.57080 0.00000 0.00000 0.00000 -0.00026 1.57054 A6 1.57080 0.00000 0.00000 0.00000 -0.00026 1.57054 A7 1.57080 0.00000 0.00000 0.00000 -0.00026 1.57054 A8 1.57080 0.00000 0.00000 0.00000 -0.00026 1.57054 A9 3.14159 0.00622 0.00000 0.03337 0.03210 3.17370 A10 3.14159 0.00544 0.00000 0.03290 0.03210 3.17370 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.57080 0.00155 0.00000 0.01447 0.01605 1.58685 D2 -1.57080 -0.00155 0.00000 -0.01447 -0.01605 -1.58685 D3 1.57080 0.00272 0.00000 0.01645 0.01605 1.58685 D4 -1.57080 -0.00272 0.00000 -0.01645 -0.01605 -1.58685 Item Value Threshold Converged? Maximum Force 0.089132 0.000450 NO RMS Force 0.019808 0.000300 NO Maximum Displacement 0.200349 0.001800 NO RMS Displacement 0.050641 0.001200 NO Predicted change in Energy=-2.038852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.048224 2 8 0 0.000000 0.000000 1.953980 3 9 0 2.038234 0.000000 0.015503 4 9 0 0.000000 2.038234 0.015503 5 9 0 0.000000 -2.038234 0.015503 6 9 0 -2.038234 0.000000 0.015503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 1.905756 0.000000 3 F 2.038496 2.812844 0.000000 4 F 2.038496 2.812844 2.882498 0.000000 5 F 2.038496 2.812844 2.882498 4.076467 0.000000 6 F 2.038496 2.812844 4.076467 2.882498 2.882498 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.145032 2 8 0 0.000000 0.000000 -1.760724 3 9 0 0.000000 2.038234 0.177753 4 9 0 2.038234 0.000000 0.177753 5 9 0 -2.038234 0.000000 0.177753 6 9 0 0.000000 -2.038234 0.177753 --------------------------------------------------------------------- Rotational constants (GHZ): 2.3788528 2.3788528 1.6007820 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 747.7264813680 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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-13362/254222/Gau-1044.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) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A2) (A1) (A1) (E) (E) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (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. 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) = -7394.19779866 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0002 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 0.064101663 2 8 0.000000000 0.000000000 -0.057472827 3 9 -0.001176169 0.000000000 -0.001657209 4 9 0.000000000 -0.001176169 -0.001657209 5 9 0.000000000 0.001176169 -0.001657209 6 9 0.001176169 0.000000000 -0.001657209 ------------------------------------------------------------------- Cartesian Forces: Max 0.064101663 RMS 0.020315112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.057472827 RMS 0.012636040 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= -2.32D-02 DEPred=-2.04D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0485D-01 Trust test= 1.14D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05866 0.06459 0.10482 0.12403 0.12601 Eigenvalues --- 0.12824 0.15862 0.15869 0.15869 0.15869 Eigenvalues --- 0.16887 0.24997 RFO step: Lambda=-9.57142025D-04 EMin= 5.86638997D-02 Quartic linear search produced a step of 0.76305. Iteration 1 RMS(Cart)= 0.04132997 RMS(Int)= 0.01120981 Iteration 2 RMS(Cart)= 0.01023646 RMS(Int)= 0.00008656 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00008654 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008654 ClnCor: largest displacement from symmetrization is 1.40D-02 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60136 -0.05747 -0.22241 -0.02891 -0.25136 3.35000 R2 3.85220 -0.00115 -0.01659 0.03174 0.01242 3.86462 R3 3.85220 -0.00115 -0.01659 0.03174 0.01242 3.86462 R4 3.85220 -0.00115 -0.01659 0.03174 0.01242 3.86462 R5 3.85220 -0.00115 -0.01659 0.03174 0.01242 3.86462 A1 1.58685 0.00092 0.01225 -0.02000 -0.00291 1.58394 A2 1.58685 0.00161 0.01225 -0.01356 -0.00291 1.58394 A3 1.58685 0.00161 0.01225 -0.01356 -0.00291 1.58394 A4 1.58685 0.00277 0.01225 -0.00696 -0.00291 1.58394 A5 1.57054 -0.00005 -0.00020 0.00046 0.00008 1.57062 A6 1.57054 -0.00005 -0.00020 0.00046 0.00008 1.57062 A7 1.57054 -0.00007 -0.00020 0.00040 0.00008 1.57062 A8 1.57054 -0.00007 -0.00020 0.00040 0.00008 1.57062 A9 3.17370 0.00369 0.02450 -0.02696 -0.00581 3.16788 A10 3.17370 0.00323 0.02450 -0.02713 -0.00581 3.16788 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00001 0.00000 0.00015 0.00000 3.14159 D1 1.58685 0.00092 0.01225 -0.02000 -0.00291 1.58394 D2 -1.58685 -0.00092 -0.01225 0.02000 0.00291 -1.58394 D3 1.58685 0.00161 0.01225 -0.01356 -0.00291 1.58394 D4 -1.58685 -0.00161 -0.01225 0.01356 0.00291 -1.58394 Item Value Threshold Converged? Maximum Force 0.057473 0.000450 NO RMS Force 0.012636 0.000300 NO Maximum Displacement 0.212594 0.001800 NO RMS Displacement 0.052215 0.001200 NO Predicted change in Energy=-1.095351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.068739 2 8 0 0.000000 0.000000 1.841480 3 9 0 2.044893 0.000000 0.041857 4 9 0 0.000000 2.044893 0.041857 5 9 0 0.000000 -2.044893 0.041857 6 9 0 -2.044893 0.000000 0.041857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 1.772741 0.000000 3 F 2.045070 2.724010 0.000000 4 F 2.045070 2.724010 2.891915 0.000000 5 F 2.045070 2.724010 2.891915 4.089786 0.000000 6 F 2.045070 2.724010 4.089786 2.891915 2.891915 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.136229 2 8 0 0.000000 0.000000 -1.636512 3 9 0 0.000000 2.044893 0.163111 4 9 0 2.044893 0.000000 0.163111 5 9 0 -2.044893 0.000000 0.163111 6 9 0 0.000000 -2.044893 0.163111 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4527628 2.4527628 1.5903727 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 756.4731043445 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 152 RedAO= T EigKep= 4.98D-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-13362/254222/Gau-1044.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) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A2) (A1) (A1) (E) (E) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (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. 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) = -7394.20403663 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0002 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 -0.005776550 2 8 0.000000000 0.000000000 0.017149368 3 9 -0.002270349 0.000000000 -0.002843204 4 9 0.000000000 -0.002270349 -0.002843204 5 9 0.000000000 0.002270349 -0.002843204 6 9 0.002270349 0.000000000 -0.002843204 ------------------------------------------------------------------- Cartesian Forces: Max 0.017149368 RMS 0.004597237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017149368 RMS 0.004608983 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 1 2 3 DE= -6.24D-03 DEPred=-1.10D-02 R= 5.69D-01 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 8.4853D-01 7.5856D-01 Trust test= 5.69D-01 RLast= 2.53D-01 DXMaxT set to 7.59D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05839 0.06418 0.12441 0.12606 0.12787 Eigenvalues --- 0.15826 0.15869 0.15869 0.15869 0.16501 Eigenvalues --- 0.24998 0.29857 RFO step: Lambda=-1.61190909D-03 EMin= 5.83885542D-02 Quartic linear search produced a step of -0.17577. Iteration 1 RMS(Cart)= 0.04261992 RMS(Int)= 0.00142193 Iteration 2 RMS(Cart)= 0.00125844 RMS(Int)= 0.00064881 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00064881 ClnCor: largest displacement from symmetrization is 1.60D-03 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35000 0.01715 0.04418 -0.01005 0.03413 3.38413 R2 3.86462 -0.00223 -0.00218 -0.00977 -0.01228 3.85234 R3 3.86462 -0.00223 -0.00218 -0.00977 -0.01228 3.85234 R4 3.86462 -0.00223 -0.00218 -0.00977 -0.01228 3.85234 R5 3.86462 -0.00223 -0.00218 -0.00977 -0.01228 3.85234 A1 1.58394 0.00159 0.00051 0.03730 0.03840 1.62234 A2 1.58394 0.00278 0.00051 0.03809 0.03840 1.62234 A3 1.58394 0.00278 0.00051 0.03809 0.03840 1.62234 A4 1.58394 0.00476 0.00051 0.03890 0.03840 1.62234 A5 1.57062 -0.00006 -0.00001 -0.00100 -0.00248 1.56814 A6 1.57062 -0.00006 -0.00001 -0.00100 -0.00248 1.56814 A7 1.57062 -0.00009 -0.00001 -0.00100 -0.00248 1.56814 A8 1.57062 -0.00009 -0.00001 -0.00100 -0.00248 1.56814 A9 3.16788 0.00634 0.00102 0.07620 0.07680 3.24468 A10 3.16788 0.00555 0.00102 0.07618 0.07680 3.24468 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00001 0.00000 0.00001 0.00000 3.14159 D1 1.58394 0.00159 0.00051 0.03729 0.03833 1.62227 D2 -1.58394 -0.00159 -0.00051 -0.03729 -0.03833 -1.62227 D3 1.58394 0.00277 0.00051 0.03808 0.03833 1.62227 D4 -1.58394 -0.00277 -0.00051 -0.03808 -0.03833 -1.62227 Item Value Threshold Converged? Maximum Force 0.017149 0.000450 NO RMS Force 0.004609 0.000300 NO Maximum Displacement 0.127363 0.001800 NO RMS Displacement 0.042503 0.001200 NO Predicted change in Energy=-1.325561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.118075 2 8 0 0.000000 0.000000 1.908878 3 9 0 2.035865 0.000000 0.013044 4 9 0 0.000000 2.035865 0.013044 5 9 0 0.000000 -2.035865 0.013044 6 9 0 -2.035865 0.000000 0.013044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 1.790803 0.000000 3 F 2.038573 2.781894 0.000000 4 F 2.038573 2.781894 2.879148 0.000000 5 F 2.038573 2.781894 2.879148 4.071730 0.000000 6 F 2.038573 2.781894 4.071730 2.879148 2.879148 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.108715 2 8 0 0.000000 0.000000 -1.682089 3 9 0 0.000000 2.035865 0.213745 4 9 0 2.035865 0.000000 0.213745 5 9 0 -2.035865 0.000000 0.213745 6 9 0 0.000000 -2.035865 0.213745 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4335634 2.4335634 1.6045088 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 755.9617550132 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 152 RedAO= T EigKep= 4.98D-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-13362/254222/Gau-1044.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) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (A2) (E) (E) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (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. 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) = -7394.20463500 A.U. after 14 cycles NFock= 14 Conv=0.51D-08 -V/T= 2.0002 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 -0.009234363 2 8 0.000000000 0.000000000 0.001897709 3 9 0.001827309 0.000000000 0.001834163 4 9 0.000000000 0.001827309 0.001834163 5 9 0.000000000 -0.001827309 0.001834163 6 9 -0.001827309 0.000000000 0.001834163 ------------------------------------------------------------------- Cartesian Forces: Max 0.009234363 RMS 0.002535170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004233033 RMS 0.001883307 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 1 2 3 4 DE= -5.98D-04 DEPred=-1.33D-03 R= 4.51D-01 Trust test= 4.51D-01 RLast= 1.59D-01 DXMaxT set to 7.59D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06057 0.08994 0.11924 0.12510 0.13273 Eigenvalues --- 0.15869 0.15869 0.15869 0.16031 0.19093 Eigenvalues --- 0.24967 0.31584 RFO step: Lambda=-1.97446552D-04 EMin= 6.05661873D-02 Quartic linear search produced a step of -0.33396. Iteration 1 RMS(Cart)= 0.01592771 RMS(Int)= 0.00027240 Iteration 2 RMS(Cart)= 0.00025936 RMS(Int)= 0.00007956 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007956 ClnCor: largest displacement from symmetrization is 4.08D-04 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38413 0.00190 -0.01140 0.02427 0.01287 3.39700 R2 3.85234 0.00173 0.00410 0.00100 0.00497 3.85731 R3 3.85234 0.00173 0.00410 0.00100 0.00497 3.85731 R4 3.85234 0.00173 0.00410 0.00100 0.00497 3.85731 R5 3.85234 0.00173 0.00410 0.00100 0.00497 3.85731 A1 1.62234 -0.00106 -0.01282 -0.00496 -0.01764 1.60470 A2 1.62234 -0.00185 -0.01282 -0.00478 -0.01764 1.60470 A3 1.62234 -0.00185 -0.01282 -0.00478 -0.01764 1.60470 A4 1.62234 -0.00317 -0.01282 -0.00460 -0.01764 1.60470 A5 1.56814 0.00017 0.00083 0.00046 0.00151 1.56965 A6 1.56814 0.00017 0.00083 0.00046 0.00151 1.56965 A7 1.56814 0.00024 0.00083 0.00053 0.00151 1.56965 A8 1.56814 0.00024 0.00083 0.00053 0.00151 1.56965 A9 3.24468 -0.00423 -0.02565 -0.00956 -0.03529 3.20939 A10 3.24468 -0.00371 -0.02565 -0.00956 -0.03529 3.20939 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 -0.00003 0.00000 0.00009 0.00000 3.14159 D1 1.62227 -0.00105 -0.01280 -0.00494 -0.01760 1.60468 D2 -1.62227 0.00105 0.01280 0.00494 0.01760 -1.60468 D3 1.62227 -0.00184 -0.01280 -0.00476 -0.01760 1.60468 D4 -1.62227 0.00184 0.01280 0.00476 0.01760 -1.60468 Item Value Threshold Converged? Maximum Force 0.004233 0.000450 NO RMS Force 0.001883 0.000300 NO Maximum Displacement 0.047199 0.001800 NO RMS Displacement 0.015948 0.001200 NO Predicted change in Energy=-2.848811D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.093098 2 8 0 0.000000 0.000000 1.890712 3 9 0 2.040028 0.000000 0.023914 4 9 0 0.000000 2.040028 0.023914 5 9 0 0.000000 -2.040028 0.023914 6 9 0 -2.040028 0.000000 0.023914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 1.797614 0.000000 3 F 2.041201 2.765258 0.000000 4 F 2.041201 2.765258 2.885035 0.000000 5 F 2.041201 2.765258 2.885035 4.080056 0.000000 6 F 2.041201 2.765258 4.080056 2.885035 2.885035 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.122580 2 8 0 0.000000 0.000000 -1.675034 3 9 0 0.000000 2.040028 0.191765 4 9 0 2.040028 0.000000 0.191765 5 9 0 -2.040028 0.000000 0.191765 6 9 0 0.000000 -2.040028 0.191765 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4336862 2.4336862 1.5979673 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 755.0144640897 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 152 RedAO= T EigKep= 4.98D-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-13362/254222/Gau-1044.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) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (A1) (E) (E) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (A2) (E) (E) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (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. 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) = -7394.20488424 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0002 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 0.003362524 2 8 0.000000000 0.000000000 -0.002731424 3 9 -0.000243381 0.000000000 -0.000157775 4 9 0.000000000 -0.000243381 -0.000157775 5 9 0.000000000 0.000243381 -0.000157775 6 9 0.000243381 0.000000000 -0.000157775 ------------------------------------------------------------------- Cartesian Forces: Max 0.003362524 RMS 0.001030204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002731424 RMS 0.000622046 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 1 2 3 4 5 DE= -2.49D-04 DEPred=-2.85D-04 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.24D-02 DXNew= 1.2757D+00 2.1732D-01 Trust test= 8.75D-01 RLast= 7.24D-02 DXMaxT set to 7.59D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06065 0.09233 0.12163 0.12568 0.13052 Eigenvalues --- 0.15869 0.15869 0.15869 0.15995 0.19745 Eigenvalues --- 0.24986 0.38973 RFO step: Lambda=-1.29110224D-05 EMin= 6.06489582D-02 Quartic linear search produced a step of -0.12683. Iteration 1 RMS(Cart)= 0.00125993 RMS(Int)= 0.00001635 Iteration 2 RMS(Cart)= 0.00000184 RMS(Int)= 0.00001624 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001624 ClnCor: largest displacement from symmetrization is 2.27D-05 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.39700 -0.00273 -0.00163 -0.00547 -0.00711 3.38989 R2 3.85731 -0.00024 -0.00063 0.00011 -0.00053 3.85678 R3 3.85731 -0.00024 -0.00063 0.00011 -0.00053 3.85678 R4 3.85731 -0.00024 -0.00063 0.00011 -0.00053 3.85678 R5 3.85731 -0.00024 -0.00063 0.00011 -0.00053 3.85678 A1 1.60470 0.00009 0.00224 -0.00076 0.00148 1.60618 A2 1.60470 0.00016 0.00224 -0.00076 0.00148 1.60618 A3 1.60470 0.00016 0.00224 -0.00076 0.00148 1.60618 A4 1.60470 0.00027 0.00224 -0.00075 0.00148 1.60618 A5 1.56965 -0.00001 -0.00019 0.00005 -0.00010 1.56955 A6 1.56965 -0.00001 -0.00019 0.00005 -0.00010 1.56955 A7 1.56965 -0.00001 -0.00019 0.00006 -0.00010 1.56955 A8 1.56965 -0.00001 -0.00019 0.00006 -0.00010 1.56955 A9 3.20939 0.00037 0.00448 -0.00152 0.00296 3.21235 A10 3.20939 0.00032 0.00448 -0.00152 0.00296 3.21235 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D1 1.60468 0.00009 0.00223 -0.00076 0.00148 1.60615 D2 -1.60468 -0.00009 -0.00223 0.00076 -0.00148 -1.60615 D3 1.60468 0.00016 0.00223 -0.00076 0.00148 1.60615 D4 -1.60468 -0.00016 -0.00223 0.00076 -0.00148 -1.60615 Item Value Threshold Converged? Maximum Force 0.002731 0.000450 NO RMS Force 0.000622 0.000300 NO Maximum Displacement 0.004975 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-1.186535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.095731 2 8 0 0.000000 0.000000 1.889585 3 9 0 2.039644 0.000000 0.023539 4 9 0 0.000000 2.039644 0.023539 5 9 0 0.000000 -2.039644 0.023539 6 9 0 -2.039644 0.000000 0.023539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 1.793854 0.000000 3 F 2.040921 2.764466 0.000000 4 F 2.040921 2.764466 2.884492 0.000000 5 F 2.040921 2.764466 2.884492 4.079288 0.000000 6 F 2.040921 2.764466 4.079288 2.884492 2.884492 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.121154 2 8 0 0.000000 0.000000 -1.672700 3 9 0 0.000000 2.039644 0.193346 4 9 0 2.039644 0.000000 0.193346 5 9 0 -2.039644 0.000000 0.193346 6 9 0 0.000000 -2.039644 0.193346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4358165 2.4358165 1.5985691 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 755.3747755181 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 152 RedAO= T EigKep= 4.98D-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-13362/254222/Gau-1044.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) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (A2) (E) (E) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B1) (B1) (B1) (B1) (A2) (B1) (B1) (A2) (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) 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) = -7394.20489626 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0002 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 0.000000000 0.000000000 0.000022067 2 8 0.000000000 0.000000000 -0.000030156 3 9 -0.000031183 0.000000000 0.000002022 4 9 0.000000000 -0.000031183 0.000002022 5 9 0.000000000 0.000031183 0.000002022 6 9 0.000031183 0.000000000 0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031183 RMS 0.000017163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031235 RMS 0.000015158 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 1 2 3 4 5 6 DE= -1.20D-05 DEPred=-1.19D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-03 DXNew= 1.2757D+00 2.7920D-02 Trust test= 1.01D+00 RLast= 9.31D-03 DXMaxT set to 7.59D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.06064 0.09195 0.12143 0.12565 0.13071 Eigenvalues --- 0.15869 0.15869 0.15869 0.16016 0.19444 Eigenvalues --- 0.24985 0.38312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.08462371D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01107 -0.01107 Iteration 1 RMS(Cart)= 0.00008725 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 7.77D-07 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38989 -0.00003 -0.00008 0.00001 -0.00007 3.38983 R2 3.85678 -0.00003 -0.00001 -0.00018 -0.00018 3.85660 R3 3.85678 -0.00003 -0.00001 -0.00018 -0.00018 3.85660 R4 3.85678 -0.00003 -0.00001 -0.00018 -0.00018 3.85660 R5 3.85678 -0.00003 -0.00001 -0.00018 -0.00018 3.85660 A1 1.60618 0.00000 0.00002 -0.00004 -0.00003 1.60615 A2 1.60618 0.00000 0.00002 -0.00004 -0.00003 1.60615 A3 1.60618 0.00000 0.00002 -0.00004 -0.00003 1.60615 A4 1.60618 0.00000 0.00002 -0.00005 -0.00003 1.60615 A5 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A6 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A7 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A8 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A9 3.21235 0.00000 0.00003 -0.00009 -0.00006 3.21229 A10 3.21235 0.00000 0.00003 -0.00009 -0.00006 3.21229 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.60615 0.00000 0.00002 -0.00004 -0.00003 1.60613 D2 -1.60615 0.00000 -0.00002 0.00004 0.00003 -1.60613 D3 1.60615 0.00000 0.00002 -0.00004 -0.00003 1.60613 D4 -1.60615 0.00000 -0.00002 0.00004 0.00003 -1.60613 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.262231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7939 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0409 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0409 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0409 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 92.0271 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.0271 -DE/DX = 0.0 ! ! A3 A(2,1,5) 92.0271 -DE/DX = 0.0 ! ! A4 A(2,1,6) 92.0271 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.9283 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.9283 -DE/DX = 0.0 ! ! A7 A(4,1,6) 89.9283 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.9283 -DE/DX = 0.0 ! ! A9 L(3,1,6,2,-1) 184.0542 -DE/DX = 0.0 ! ! A10 L(4,1,5,2,-1) 184.0542 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 92.0258 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -92.0258 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 92.0258 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -92.0258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.000000 0.095731 2 8 0 0.000000 0.000000 1.889585 3 9 0 2.039644 0.000000 0.023539 4 9 0 0.000000 2.039644 0.023539 5 9 0 0.000000 -2.039644 0.023539 6 9 0 -2.039644 0.000000 0.023539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 1.793854 0.000000 3 F 2.040921 2.764466 0.000000 4 F 2.040921 2.764466 2.884492 0.000000 5 F 2.040921 2.764466 2.884492 4.079288 0.000000 6 F 2.040921 2.764466 4.079288 2.884492 2.884492 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.121154 2 8 0 0.000000 0.000000 -1.672700 3 9 0 0.000000 2.039644 0.193346 4 9 0 2.039644 0.000000 0.193346 5 9 0 -2.039644 0.000000 0.193346 6 9 0 0.000000 -2.039644 0.193346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4358165 2.4358165 1.5985691 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (A2) (B1) (B2) (E) (E) (A1) (E) (E) (E) (E) (B1) (A1) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- **********-176.30406-165.70760-165.70760-165.70530 Alpha occ. eigenvalues -- -35.80002 -31.29135 -31.29135 -31.28397 -24.45068 Alpha occ. eigenvalues -- -24.45068 -24.45068 -24.45067 -22.94391 -22.94385 Alpha occ. eigenvalues -- -22.93881 -22.93881 -22.93718 -18.95122 -6.34875 Alpha occ. eigenvalues -- -4.75468 -4.75468 -4.74237 -2.02349 -2.02284 Alpha occ. eigenvalues -- -2.01292 -2.01292 -2.01276 -0.97637 -0.95556 Alpha occ. eigenvalues -- -0.95556 -0.94349 -0.80909 -0.52260 -0.33982 Alpha occ. eigenvalues -- -0.33982 -0.28263 -0.23820 -0.23451 -0.22071 Alpha occ. eigenvalues -- -0.22071 -0.20916 -0.20916 -0.20658 -0.20371 Alpha occ. eigenvalues -- -0.19379 -0.14120 -0.14120 -0.13262 Alpha virt. eigenvalues -- 0.12146 0.12146 0.14248 0.35870 0.37274 Alpha virt. eigenvalues -- 0.37274 0.42995 0.52020 0.54924 0.54924 Alpha virt. eigenvalues -- 0.79934 0.80135 0.98390 0.99770 0.99770 Alpha virt. eigenvalues -- 1.13931 1.15978 1.16086 1.16086 1.17706 Alpha virt. eigenvalues -- 1.17916 1.22657 1.22657 1.25681 1.27816 Alpha virt. eigenvalues -- 1.31567 1.31567 1.40012 1.46184 1.46184 Alpha virt. eigenvalues -- 1.50747 1.67633 1.77506 1.77506 2.06187 Alpha virt. eigenvalues -- 2.99511 2.99698 3.05345 3.05345 3.20721 Alpha virt. eigenvalues -- 3.83148 3.85395 3.87699 3.88221 3.88221 Alpha virt. eigenvalues -- 3.97042 3.97116 3.97475 3.97475 3.99138 Alpha virt. eigenvalues -- 3.99579 3.99579 3.99646 3.99649 3.99651 Alpha virt. eigenvalues -- 3.99668 3.99668 4.03216 4.09512 4.09512 Alpha virt. eigenvalues -- 4.25478 4.25478 4.31071 4.39206 4.66024 Alpha virt. eigenvalues -- 4.90832 4.96087 4.97714 4.97714 6.07146 Alpha virt. eigenvalues -- 6.07146 6.17671 6.18151 6.22901 6.25610 Alpha virt. eigenvalues -- 6.25610 6.28033 6.28033 6.30049 6.31602 Alpha virt. eigenvalues -- 6.35813 6.35813 6.35854 6.36370 27.77100 Alpha virt. eigenvalues -- 28.39132 28.39132 28.40430 28.58876 28.59744 Alpha virt. eigenvalues -- 28.59744 28.75066 28.79731 49.95722 66.84410 Alpha virt. eigenvalues -- 66.88940 66.88940 66.92869 127.92792 127.92792 Alpha virt. eigenvalues -- 127.93479 151.575061901.70747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 50.638995 0.342764 0.073435 0.073435 0.073435 0.073435 2 O 0.342764 8.359586 -0.013927 -0.013927 -0.013927 -0.013927 3 F 0.073435 -0.013927 9.463071 -0.001593 -0.001593 0.000073 4 F 0.073435 -0.013927 -0.001593 9.463071 0.000073 -0.001593 5 F 0.073435 -0.013927 -0.001593 0.000073 9.463071 -0.001593 6 F 0.073435 -0.013927 0.000073 -0.001593 -0.001593 9.463071 Mulliken charges: 1 1 I 1.724502 2 O -0.646642 3 F -0.519465 4 F -0.519465 5 F -0.519465 6 F -0.519465 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.724502 2 O -0.646642 3 F -0.519465 4 F -0.519465 5 F -0.519465 6 F -0.519465 Electronic spatial extent (au): = 767.3670 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6821 Tot= 2.6821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2653 YY= -68.2653 ZZ= -58.5381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2424 YY= -3.2424 ZZ= 6.4848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.4980 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6923 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6923 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.8883 YYYY= -376.8883 ZZZZ= -166.1630 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.5094 XXZZ= -76.9814 YYZZ= -76.9814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.553747755181D+02 E-N=-1.908444176735D+04 KE= 7.392720207437D+03 Symmetry A1 KE= 5.001212970587D+03 Symmetry A2 KE= 2.052079343415D+02 Symmetry B1 KE= 1.093149651254D+03 Symmetry B2 KE= 1.093149651254D+03 B after Tr= 0.000000 0.000000 -0.088794 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: I O,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 F,1,B5,2,A4,3,D3,0 Variables: B1=1.79385406 B2=2.04092109 B3=2.04092109 B4=2.04092109 B5=2.04092109 A1=92.02710321 A2=92.02710321 A3=92.02710321 A4=92.02710321 D1=-90. D2=90. D3=180. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\Gen\F4I1O1(1-)\BESSELMAN\12-Apr-2018\ 0\\#N B3LYP/gen OPT FREQ\\OF4I(-1) B3LYP/6-311G**\\-1,1\I,0.,0.,0.0957 308186\O,0.,0.,1.8895848769\F,2.0396438966,0.,0.0235388581\F,0.,2.0396 438966,0.0235388581\F,0.,-2.0396438966,0.0235388581\F,-2.0396438966,0. ,0.0235388581\\Version=EM64L-G09RevD.01\State=1-A1\HF=-7394.2048963\RM SD=1.576e-09\RMSF=1.716e-05\Dipole=0.,0.,-1.055211\Quadrupole=-2.41065 11,-2.4106511,4.8213023,0.,0.,0.\PG=C04V [C4(O1I1),2SGV(F2)]\\@ TRUST EVERYONE, BUT CUT THE CARDS. Job cpu time: 0 days 0 hours 5 minutes 17.3 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 18:24:24 2018. 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-13362/254222/Gau-1044.chk" ----------------------- OF4I(-1) B3LYP/6-311G** ----------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. I,0,0.,0.,0.0957308186 O,0,0.,0.,1.8895848769 F,0,2.0396438966,0.,0.0235388581 F,0,0.,2.0396438966,0.0235388581 F,0,0.,-2.0396438966,0.0235388581 F,0,-2.0396438966,0.,0.0235388581 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7939 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.0409 calculate D2E/DX2 analytically ! ! R3 R(1,4) 2.0409 calculate D2E/DX2 analytically ! ! R4 R(1,5) 2.0409 calculate D2E/DX2 analytically ! ! R5 R(1,6) 2.0409 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 92.0271 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 92.0271 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 92.0271 calculate D2E/DX2 analytically ! ! A4 A(2,1,6) 92.0271 calculate D2E/DX2 analytically ! ! A5 A(3,1,4) 89.9283 calculate D2E/DX2 analytically ! ! A6 A(3,1,5) 89.9283 calculate D2E/DX2 analytically ! ! A7 A(4,1,6) 89.9283 calculate D2E/DX2 analytically ! ! A8 A(5,1,6) 89.9283 calculate D2E/DX2 analytically ! ! A9 L(3,1,6,2,-1) 184.0542 calculate D2E/DX2 analytically ! ! A10 L(4,1,5,2,-1) 184.0542 calculate D2E/DX2 analytically ! ! A11 L(3,1,6,2,-2) 180.0 calculate D2E/DX2 analytically ! ! A12 L(4,1,5,2,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 92.0258 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -92.0258 calculate D2E/DX2 analytically ! ! D3 D(2,1,6,4) 92.0258 calculate D2E/DX2 analytically ! ! D4 D(2,1,6,5) -92.0258 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 0.000000 0.000000 0.095731 2 8 0 0.000000 0.000000 1.889585 3 9 0 2.039644 0.000000 0.023539 4 9 0 0.000000 2.039644 0.023539 5 9 0 0.000000 -2.039644 0.023539 6 9 0 -2.039644 0.000000 0.023539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 I 0.000000 2 O 1.793854 0.000000 3 F 2.040921 2.764466 0.000000 4 F 2.040921 2.764466 2.884492 0.000000 5 F 2.040921 2.764466 2.884492 4.079288 0.000000 6 F 2.040921 2.764466 4.079288 2.884492 2.884492 6 6 F 0.000000 Stoichiometry F4IO(1-) Framework group C4V[C4(OI),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 0.121154 2 8 0 0.000000 0.000000 -1.672700 3 9 0 0.000000 2.039644 0.193346 4 9 0 2.039644 0.000000 0.193346 5 9 0 -2.039644 0.000000 0.193346 6 9 0 0.000000 -2.039644 0.193346 --------------------------------------------------------------------- Rotational constants (GHZ): 2.4358165 2.4358165 1.5985691 Basis read from chk: "/scratch/webmo-13362/254222/Gau-1044.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 755.3747755181 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 152 RedAO= T EigKep= 4.98D-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-13362/254222/Gau-1044.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) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (A2) (B1) (B2) (E) (E) (A1) (E) (E) (E) (E) (B1) (A1) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) 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) = -7394.20489626 A.U. after 1 cycles NFock= 1 Conv=0.31D-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 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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. 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= 5.85D+01 5.36D+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= 2.42D+01 1.75D+00. 12 vectors produced by pass 2 Test12= 4.21D-14 8.33D-09 XBig12= 4.81D-01 2.18D-01. 12 vectors produced by pass 3 Test12= 4.21D-14 8.33D-09 XBig12= 5.35D-02 5.79D-02. 12 vectors produced by pass 4 Test12= 4.21D-14 8.33D-09 XBig12= 1.18D-03 1.25D-02. 12 vectors produced by pass 5 Test12= 4.21D-14 8.33D-09 XBig12= 2.84D-05 1.47D-03. 11 vectors produced by pass 6 Test12= 4.21D-14 8.33D-09 XBig12= 3.58D-07 1.55D-04. 6 vectors produced by pass 7 Test12= 4.21D-14 8.33D-09 XBig12= 1.45D-09 1.18D-05. 3 vectors produced by pass 8 Test12= 4.21D-14 8.33D-09 XBig12= 4.03D-12 5.63D-07. 2 vectors produced by pass 9 Test12= 4.21D-14 8.33D-09 XBig12= 7.28D-15 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 94 with 12 vectors. Isotropic polarizability for W= 0.000000 41.07 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) (E) (E) (B2) (B2) (B1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (A1) (A1) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B2) (B1) (E) (E) (E) (E) (B2) (A1) (A2) (E) (E) (A1) Virtual (E) (E) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (B2) (A1) (A1) (E) (E) (B2) (B1) (E) (E) (B2) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (B2) (E) (E) (A1) (B1) (B2) (E) (E) (A1) (B1) (A1) (B2) (E) (E) (A2) (B2) (E) (E) (A1) (E) (E) (A2) (B1) (B2) (E) (E) (A1) (E) (E) (E) (E) (B1) (A1) (A1) (B2) (A1) (E) (E) (E) (E) (A1) (B1) (B2) (E) (E) (E) (E) (A1) (A2) (E) (E) (B2) (A1) (A1) (E) (E) (A1) (B1) (E) (E) (A1) (B2) (A1) (B2) (E) (E) (A1) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- **********-176.30406-165.70760-165.70760-165.70530 Alpha occ. eigenvalues -- -35.80002 -31.29135 -31.29135 -31.28397 -24.45068 Alpha occ. eigenvalues -- -24.45068 -24.45068 -24.45067 -22.94391 -22.94385 Alpha occ. eigenvalues -- -22.93881 -22.93881 -22.93718 -18.95122 -6.34875 Alpha occ. eigenvalues -- -4.75468 -4.75468 -4.74237 -2.02349 -2.02284 Alpha occ. eigenvalues -- -2.01292 -2.01292 -2.01276 -0.97637 -0.95556 Alpha occ. eigenvalues -- -0.95556 -0.94349 -0.80909 -0.52260 -0.33982 Alpha occ. eigenvalues -- -0.33982 -0.28263 -0.23820 -0.23451 -0.22071 Alpha occ. eigenvalues -- -0.22071 -0.20916 -0.20916 -0.20658 -0.20371 Alpha occ. eigenvalues -- -0.19379 -0.14120 -0.14120 -0.13262 Alpha virt. eigenvalues -- 0.12146 0.12146 0.14248 0.35870 0.37274 Alpha virt. eigenvalues -- 0.37274 0.42995 0.52020 0.54924 0.54924 Alpha virt. eigenvalues -- 0.79934 0.80135 0.98390 0.99770 0.99770 Alpha virt. eigenvalues -- 1.13931 1.15978 1.16086 1.16086 1.17706 Alpha virt. eigenvalues -- 1.17916 1.22657 1.22657 1.25681 1.27816 Alpha virt. eigenvalues -- 1.31567 1.31567 1.40012 1.46184 1.46184 Alpha virt. eigenvalues -- 1.50747 1.67633 1.77506 1.77506 2.06187 Alpha virt. eigenvalues -- 2.99511 2.99698 3.05345 3.05345 3.20721 Alpha virt. eigenvalues -- 3.83148 3.85395 3.87699 3.88221 3.88221 Alpha virt. eigenvalues -- 3.97042 3.97116 3.97475 3.97475 3.99138 Alpha virt. eigenvalues -- 3.99579 3.99579 3.99646 3.99649 3.99651 Alpha virt. eigenvalues -- 3.99668 3.99668 4.03216 4.09512 4.09512 Alpha virt. eigenvalues -- 4.25478 4.25478 4.31071 4.39206 4.66024 Alpha virt. eigenvalues -- 4.90832 4.96087 4.97714 4.97714 6.07146 Alpha virt. eigenvalues -- 6.07146 6.17671 6.18151 6.22901 6.25610 Alpha virt. eigenvalues -- 6.25610 6.28033 6.28033 6.30049 6.31602 Alpha virt. eigenvalues -- 6.35813 6.35813 6.35854 6.36370 27.77100 Alpha virt. eigenvalues -- 28.39132 28.39132 28.40430 28.58876 28.59744 Alpha virt. eigenvalues -- 28.59744 28.75066 28.79731 49.95722 66.84410 Alpha virt. eigenvalues -- 66.88940 66.88940 66.92869 127.92792 127.92792 Alpha virt. eigenvalues -- 127.93479 151.575061901.70747 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 I 50.638995 0.342764 0.073435 0.073435 0.073435 0.073435 2 O 0.342764 8.359586 -0.013927 -0.013927 -0.013927 -0.013927 3 F 0.073435 -0.013927 9.463071 -0.001593 -0.001593 0.000073 4 F 0.073435 -0.013927 -0.001593 9.463071 0.000073 -0.001593 5 F 0.073435 -0.013927 -0.001593 0.000073 9.463071 -0.001593 6 F 0.073435 -0.013927 0.000073 -0.001593 -0.001593 9.463071 Mulliken charges: 1 1 I 1.724502 2 O -0.646642 3 F -0.519465 4 F -0.519465 5 F -0.519465 6 F -0.519465 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.724502 2 O -0.646642 3 F -0.519465 4 F -0.519465 5 F -0.519465 6 F -0.519465 APT charges: 1 1 I 2.614608 2 O -0.643983 3 F -0.742656 4 F -0.742656 5 F -0.742656 6 F -0.742656 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 I 2.614608 2 O -0.643983 3 F -0.742656 4 F -0.742656 5 F -0.742656 6 F -0.742656 Electronic spatial extent (au): = 767.3670 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.6821 Tot= 2.6821 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.2653 YY= -68.2653 ZZ= -58.5381 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2424 YY= -3.2424 ZZ= 6.4848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 19.4980 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6923 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6923 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.8883 YYYY= -376.8883 ZZZZ= -166.1630 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.5094 XXZZ= -76.9814 YYZZ= -76.9814 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.553747755181D+02 E-N=-1.908444176778D+04 KE= 7.392720207854D+03 Symmetry A1 KE= 5.001212970714D+03 Symmetry A2 KE= 2.052079344140D+02 Symmetry B1 KE= 1.093149651363D+03 Symmetry B2 KE= 1.093149651363D+03 Exact polarizability: 44.537 0.000 44.537 0.000 0.000 34.139 Approx polarizability: 80.470 0.000 80.470 0.000 0.000 63.928 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 --- -32.8774 -32.8774 -32.2506 -0.0101 0.0175 0.0180 Low frequencies --- 126.5591 126.5591 155.7786 Diagonal vibrational polarizability: 32.5989574 32.5989575 22.2768134 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 E E B2 Frequencies -- 126.5586 126.5586 155.7786 Red. masses -- 20.1143 20.1143 18.9984 Frc consts -- 0.1898 0.1898 0.2716 IR Inten -- 0.9826 0.9826 0.0000 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 -0.11 0.00 -0.11 0.00 0.00 0.00 0.00 0.00 2 8 0.00 -0.24 0.00 -0.24 0.00 0.00 0.00 0.00 0.00 3 9 0.00 -0.19 0.10 0.65 0.00 0.00 0.00 0.01 0.50 4 9 0.00 0.65 0.00 -0.19 0.00 0.10 -0.01 0.00 -0.50 5 9 0.00 0.65 0.00 -0.19 0.00 -0.10 0.01 0.00 -0.50 6 9 0.00 -0.19 -0.10 0.65 0.00 0.00 0.00 -0.01 0.50 4 5 6 B1 A1 E Frequencies -- 184.7803 248.9650 306.4528 Red. masses -- 18.9984 25.3778 17.5563 Frc consts -- 0.3822 0.9268 0.9714 IR Inten -- 0.0000 46.7109 6.9398 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 0.00 0.00 0.00 0.00 0.25 -0.08 0.00 0.00 2 8 0.00 0.00 0.00 0.00 0.00 0.25 0.85 -0.01 0.00 3 9 0.50 0.00 0.00 0.00 -0.05 -0.47 0.09 0.00 0.00 4 9 0.00 0.50 0.00 -0.05 0.00 -0.47 -0.17 0.00 -0.32 5 9 0.00 -0.50 0.00 0.05 0.00 -0.47 -0.17 0.00 0.32 6 9 -0.50 0.00 0.00 0.00 0.05 -0.47 0.09 0.00 0.00 7 8 9 E B2 A1 Frequencies -- 306.4528 456.3981 497.2421 Red. masses -- 17.5563 18.9984 19.0043 Frc consts -- 0.9714 2.3316 2.7685 IR Inten -- 6.9398 0.0000 1.0570 Atom AN X Y Z X Y Z X Y Z 1 53 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.01 2 8 0.01 0.85 0.00 0.00 0.00 0.00 0.00 0.00 0.06 3 9 0.00 -0.17 -0.32 0.00 -0.50 0.01 0.00 0.50 -0.03 4 9 0.00 0.09 0.00 0.50 0.00 -0.01 0.50 0.00 -0.03 5 9 0.00 0.09 0.00 -0.50 0.00 -0.01 -0.50 0.00 -0.03 6 9 0.00 -0.17 0.32 0.00 0.50 0.01 0.00 -0.50 -0.03 10 11 12 E E A1 Frequencies -- 523.5743 523.5743 851.3871 Red. masses -- 25.1747 25.1747 17.7820 Frc consts -- 4.0660 4.0660 7.5942 IR Inten -- 294.9934 294.9934 50.6769 Atom AN X Y Z X Y Z X Y Z 1 53 -0.01 0.24 0.00 0.24 0.01 0.00 0.00 0.00 -0.13 2 8 0.01 -0.11 0.00 -0.11 -0.01 0.00 0.00 0.00 0.99 3 9 0.00 -0.68 0.01 -0.08 -0.03 0.00 0.00 -0.02 0.00 4 9 0.03 -0.08 0.00 -0.68 0.00 0.01 -0.02 0.00 0.00 5 9 0.03 -0.08 0.00 -0.68 0.00 -0.01 0.02 0.00 0.00 6 9 0.00 -0.68 -0.01 -0.08 -0.03 0.00 0.00 0.02 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 53 and mass 126.90040 Atom 2 has atomic number 8 and mass 15.99491 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: 218.88893 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 740.918371 740.918371 1128.972936 X 0.995990 0.089462 0.000000 Y -0.089462 0.995990 0.000000 Z 0.000000 0.000000 1.000000 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) 0.11690 0.11690 0.07672 Rotational constants (GHZ): 2.43582 2.43582 1.59857 Zero-point vibrational energy 25765.9 (Joules/Mol) 6.15820 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 182.09 182.09 224.13 265.86 358.20 (Kelvin) 440.92 440.92 656.65 715.42 753.31 753.31 1224.95 Zero-point correction= 0.009814 (Hartree/Particle) Thermal correction to Energy= 0.017511 Thermal correction to Enthalpy= 0.018455 Thermal correction to Gibbs Free Energy= -0.022125 Sum of electronic and zero-point Energies= -7394.195083 Sum of electronic and thermal Energies= -7394.187386 Sum of electronic and thermal Enthalpies= -7394.186441 Sum of electronic and thermal Free Energies= -7394.227021 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.988 24.227 85.407 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.053 Rotational 0.889 2.981 25.163 Vibrational 9.211 18.266 18.191 Vibration 1 0.611 1.927 2.998 Vibration 2 0.611 1.927 2.998 Vibration 3 0.620 1.896 2.600 Vibration 4 0.631 1.861 2.280 Vibration 5 0.662 1.764 1.738 Vibration 6 0.697 1.661 1.381 Vibration 7 0.697 1.661 1.381 Vibration 8 0.815 1.347 0.777 Vibration 9 0.853 1.256 0.665 Vibration 10 0.879 1.198 0.602 Vibration 11 0.879 1.198 0.602 Q Log10(Q) Ln(Q) Total Bot 0.150202D+11 10.176677 23.432664 Total V=0 0.490526D+15 14.690662 33.826500 Vib (Bot) 0.167489D-02 -2.776013 -6.392006 Vib (Bot) 1 0.161221D+01 0.207422 0.477606 Vib (Bot) 2 0.161221D+01 0.207422 0.477606 Vib (Bot) 3 0.129944D+01 0.113756 0.261932 Vib (Bot) 4 0.108516D+01 0.035492 0.081724 Vib (Bot) 5 0.784316D+00 -0.105509 -0.242943 Vib (Bot) 6 0.618302D+00 -0.208799 -0.480778 Vib (Bot) 7 0.618302D+00 -0.208799 -0.480778 Vib (Bot) 8 0.373783D+00 -0.427381 -0.984080 Vib (Bot) 9 0.331338D+00 -0.479729 -1.104618 Vib (Bot) 10 0.307281D+00 -0.512465 -1.179994 Vib (Bot) 11 0.307281D+00 -0.512465 -1.179994 Vib (V=0) 0.546982D+02 1.737973 4.001830 Vib (V=0) 1 0.218796D+01 0.340040 0.782971 Vib (V=0) 2 0.218796D+01 0.340040 0.782971 Vib (V=0) 3 0.189231D+01 0.276993 0.637801 Vib (V=0) 4 0.169481D+01 0.229120 0.527569 Vib (V=0) 5 0.143014D+01 0.155377 0.357769 Vib (V=0) 6 0.129517D+01 0.112327 0.258643 Vib (V=0) 7 0.129517D+01 0.112327 0.258643 Vib (V=0) 8 0.112427D+01 0.050871 0.117134 Vib (V=0) 9 0.109982D+01 0.041322 0.095147 Vib (V=0) 10 0.108687D+01 0.036179 0.083306 Vib (V=0) 11 0.108687D+01 0.036179 0.083306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.127289D+09 8.104791 18.661971 Rotational 0.704528D+05 4.847899 11.162699 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000000000 0.000000000 0.000022076 2 8 0.000000000 0.000000000 -0.000030164 3 9 -0.000031187 0.000000000 0.000002022 4 9 0.000000000 -0.000031187 0.000002022 5 9 0.000000000 0.000031187 0.000002022 6 9 0.000031187 0.000000000 0.000002022 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031187 RMS 0.000017166 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000031239 RMS 0.000015161 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 --- 0.03624 0.03640 0.06010 0.09115 0.09200 Eigenvalues --- 0.11431 0.14387 0.14624 0.14780 0.15685 Eigenvalues --- 0.19353 0.39030 Angle between quadratic step and forces= 20.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008759 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.34D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38989 -0.00003 0.00000 -0.00007 -0.00007 3.38983 R2 3.85678 -0.00003 0.00000 -0.00018 -0.00018 3.85660 R3 3.85678 -0.00003 0.00000 -0.00018 -0.00018 3.85660 R4 3.85678 -0.00003 0.00000 -0.00018 -0.00018 3.85660 R5 3.85678 -0.00003 0.00000 -0.00018 -0.00018 3.85660 A1 1.60618 0.00000 0.00000 -0.00003 -0.00003 1.60615 A2 1.60618 0.00000 0.00000 -0.00003 -0.00003 1.60615 A3 1.60618 0.00000 0.00000 -0.00003 -0.00003 1.60615 A4 1.60618 0.00000 0.00000 -0.00003 -0.00003 1.60615 A5 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A6 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A7 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A8 1.56955 0.00000 0.00000 0.00000 0.00000 1.56955 A9 3.21235 0.00000 0.00000 -0.00006 -0.00006 3.21229 A10 3.21235 0.00000 0.00000 -0.00006 -0.00006 3.21229 A11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 1.60615 0.00000 0.00000 -0.00003 -0.00003 1.60613 D2 -1.60615 0.00000 0.00000 0.00003 0.00003 -1.60613 D3 1.60615 0.00000 0.00000 -0.00003 -0.00003 1.60613 D4 -1.60615 0.00000 0.00000 0.00003 0.00003 -1.60613 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-1.267566D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7939 -DE/DX = 0.0 ! ! R2 R(1,3) 2.0409 -DE/DX = 0.0 ! ! R3 R(1,4) 2.0409 -DE/DX = 0.0 ! ! R4 R(1,5) 2.0409 -DE/DX = 0.0 ! ! R5 R(1,6) 2.0409 -DE/DX = 0.0 ! ! A1 A(2,1,3) 92.0271 -DE/DX = 0.0 ! ! A2 A(2,1,4) 92.0271 -DE/DX = 0.0 ! ! A3 A(2,1,5) 92.0271 -DE/DX = 0.0 ! ! A4 A(2,1,6) 92.0271 -DE/DX = 0.0 ! ! A5 A(3,1,4) 89.9283 -DE/DX = 0.0 ! ! A6 A(3,1,5) 89.9283 -DE/DX = 0.0 ! ! A7 A(4,1,6) 89.9283 -DE/DX = 0.0 ! ! A8 A(5,1,6) 89.9283 -DE/DX = 0.0 ! ! A9 L(3,1,6,2,-1) 184.0542 -DE/DX = 0.0 ! ! A10 L(4,1,5,2,-1) 184.0542 -DE/DX = 0.0 ! ! A11 L(3,1,6,2,-2) 180.0 -DE/DX = 0.0 ! ! A12 L(4,1,5,2,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 92.0258 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -92.0258 -DE/DX = 0.0 ! ! D3 D(2,1,6,4) 92.0258 -DE/DX = 0.0 ! ! D4 D(2,1,6,5) -92.0258 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\Gen\F4I1O1(1-)\BESSELMAN\12-Apr-2018\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq\ \OF4I(-1) B3LYP/6-311G**\\-1,1\I,0.,0.,0.0957308186\O,0.,0.,1.88958487 69\F,2.0396438966,0.,0.0235388581\F,0.,2.0396438966,0.0235388581\F,0., -2.0396438966,0.0235388581\F,-2.0396438966,0.,0.0235388581\\Version=EM 64L-G09RevD.01\State=1-A1\HF=-7394.2048963\RMSD=3.051e-10\RMSF=1.717e- 05\ZeroPoint=0.0098137\Thermal=0.0175108\Dipole=0.,0.,-1.0552108\Dipol eDeriv=3.1022673,0.,0.,0.,3.1022673,0.,0.,0.,1.6392897,-0.5853011,0.,0 .,0.,-0.5853011,0.,0.,0.,-0.7613476,-1.3985321,0.,0.0905596,0.,-0.3599 51,0.,-0.0282626,0.,-0.4694855,-0.359951,0.,0.,0.,-1.3985321,0.0905596 ,0.,-0.0282626,-0.4694855,-0.359951,0.,0.,0.,-1.3985321,-0.0905596,0., 0.0282626,-0.4694855,-1.3985321,0.,-0.0905596,0.,-0.359951,0.,0.028262 6,0.,-0.4694855\Polar=44.5367121,0.,44.5367121,0.,0.,34.1389262\PG=C04 V [C4(O1I1),2SGV(F2)]\NImag=0\\0.40907852,0.,0.40907852,0.,0.,0.491136 60,-0.04821967,0.,0.,0.03871793,0.,-0.04821967,0.,0.,0.03871793,0.,0., -0.38106053,0.,0.,0.38968131,-0.15323342,0.,-0.01352983,0.00062036,0., 0.00479069,0.15258456,0.,-0.02719601,0.,0.,0.00413050,0.,0.,0.01197819 ,-0.01575042,0.,-0.02751902,0.01721002,0.,-0.00215519,0.00066489,0.,0. 01902283,-0.02719601,0.,0.,0.00413050,0.,0.,0.00550467,0.00632400,0.00 143334,0.01197819,0.,-0.15323342,-0.01352983,0.,0.00062036,0.00479069, 0.00692765,0.00550467,0.00154153,0.,0.15258456,0.,-0.01575042,-0.02751 902,0.,0.01721002,-0.00215519,0.00154153,0.00143334,0.00304425,0.,0.00 066489,0.01902283,-0.02719601,0.,0.,0.00413050,0.,0.,0.00550467,-0.006 32400,0.00143334,0.00007798,0.,0.,0.01197819,0.,-0.15323342,0.01352983 ,0.,0.00062036,-0.00479069,-0.00692765,0.00550467,-0.00154153,0.,-0.01 098084,-0.00499118,0.,0.15258456,0.,0.01575042,-0.02751902,0.,-0.01721 002,-0.00215519,0.00154153,-0.00143334,0.00304425,0.,0.00499118,0.0045 6287,0.,-0.00066489,0.01902283,-0.15323342,0.,0.01352983,0.00062036,0. ,-0.00479069,-0.01098084,0.,-0.00499118,0.00550467,-0.00692765,-0.0015 4153,0.00550467,0.00692765,-0.00154153,0.15258456,0.,-0.02719601,0.,0. ,0.00413050,0.,0.,0.00007798,0.,-0.00632400,0.00550467,0.00143334,0.00 632400,0.00550467,-0.00143334,0.,0.01197819,0.01575042,0.,-0.02751902, -0.01721002,0.,-0.00215519,0.00499118,0.,0.00456287,-0.00143334,0.0015 4153,0.00304425,-0.00143334,-0.00154153,0.00304425,-0.00066489,0.,0.01 902283\\0.,0.,-0.00002208,0.,0.,0.00003016,0.00003119,0.,-0.00000202,0 .,0.00003119,-0.00000202,0.,-0.00003119,-0.00000202,-0.00003119,0.,-0. 00000202\\\@ When cryptography is outlawed, bayl bhgynjf jvyy unir cevinpl. Job cpu time: 0 days 0 hours 2 minutes 25.2 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 12 18:24:37 2018.