Entering Link 1 = C:\G09W\l1.exe PID= 2840. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 08-Feb-2011 ****************************************** %chk=F:\new mini project\IF3\if3_optpp.chk ------------------------------------------------------ # opt b3lyp/gen geom=connectivity pseudo=cards gfinput ------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 I -4.9329 0.6458 0. F -6.72539 -0.19526 0. F -3.36311 1.73385 0. F -5.87176 2.26303 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.98 estimate D2E/DX2 ! ! R2 R(1,3) 1.91 estimate D2E/DX2 ! ! R3 R(1,4) 1.87 estimate D2E/DX2 ! ! A1 A(2,1,3) 170.4102 estimate D2E/DX2 ! ! A2 A(2,1,4) 85.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 85.4102 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -4.932902 0.645800 0.000000 2 9 0 -6.725389 -0.195264 0.000000 3 9 0 -3.363111 1.733852 0.000000 4 9 0 -5.871763 2.263032 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.980000 0.000000 3 F 1.910000 3.876390 0.000000 4 F 1.870000 2.602286 2.563858 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.247104 0.000000 2 9 0 1.966115 0.013025 0.000000 3 9 0 -1.907719 0.153790 0.000000 4 9 0 -0.058395 -1.621984 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.7164129 3.5396768 2.5173840 General basis read from cards: (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.7242000000D+00 -0.2973104752D+01 0.4653000000D+00 0.3482764244D+01 S 1 1.00 0.000000000000 0.1336000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.1290000000D+01 -0.2092377099D+00 0.3180000000D+00 0.1103534752D+01 P 1 1.00 0.000000000000 0.1053000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.7001713090D+04 0.1819616901D-02 0.1051366090D+04 0.1391607961D-01 0.2392856900D+03 0.6840532453D-01 0.6739744530D+02 0.2331857601D+00 0.2151995730D+02 0.4712674392D+00 0.7403101300D+01 0.3566185462D+00 SP 3 1.00 0.000000000000 0.2084795280D+02 -0.1085069751D+00 0.7162872424D-01 0.4808308340D+01 -0.1464516581D+00 0.3459121027D+00 0.1344069860D+01 0.1128688581D+01 0.7224699564D+00 SP 1 1.00 0.000000000000 0.3581513930D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.8000000000D+00 0.1000000000D+01 **** ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 53 7 F and up 0 1.0715702 -0.07476210 0.00000000 1 44.1936028 -30.08112240 0.00000000 2 12.9367609 -75.37227210 0.00000000 2 3.1956412 -22.05637580 0.00000000 2 0.8589806 -1.69795850 0.00000000 S - F 0 127.9202670 2.93800360 0.00000000 1 78.6211465 41.24712670 0.00000000 2 36.5146237 287.86800950 0.00000000 2 9.9065681 114.37585060 0.00000000 2 1.9420086 37.65477140 0.00000000 P - F 0 13.0035304 2.22226300 0.00000000 1 76.0331404 39.40908310 0.00000000 2 24.1961684 177.40750020 0.00000000 2 6.4053433 77.98894620 0.00000000 2 1.5851786 25.75476410 0.00000000 D - F 0 40.4278108 7.05243600 0.00000000 1 28.9084375 33.30416350 0.00000000 2 15.6268936 186.94538750 0.00000000 2 4.1442856 71.96883610 0.00000000 2 0.9377235 9.36306570 0.00000000 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. ====================================================================================================== There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 96.3671526403 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Defaulting to unpruned grid for atomic number 53. Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. 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. Keep R1 ints in memory in canonical form, NReq=1962296. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -310.744241595 A.U. after 15 cycles Convg = 0.4952D-08 -V/T = 2.0302 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.72051 -24.66753 -24.64896 -1.21635 -1.15543 Alpha occ. eigenvalues -- -1.12689 -0.76070 -0.52414 -0.51887 -0.47654 Alpha occ. eigenvalues -- -0.43675 -0.41031 -0.39835 -0.37992 -0.37235 Alpha occ. eigenvalues -- -0.35361 -0.29474 Alpha virt. eigenvalues -- -0.12502 -0.04365 0.32496 0.32826 0.35235 Alpha virt. eigenvalues -- 1.00654 1.14548 1.15186 1.18504 1.22544 Alpha virt. eigenvalues -- 1.23635 1.27785 1.28434 1.35372 1.40156 Alpha virt. eigenvalues -- 1.50530 1.74068 1.74942 1.76941 1.77968 Alpha virt. eigenvalues -- 1.79386 1.80269 1.80875 1.82114 1.83492 Alpha virt. eigenvalues -- 1.84026 1.84316 1.86484 1.86632 1.88149 Alpha virt. eigenvalues -- 1.94371 2.08528 9.87761 Condensed to atoms (all electrons): 1 2 3 4 1 I 5.384061 0.011954 -0.020339 0.049851 2 F 0.011954 9.547062 0.000195 -0.011416 3 F -0.020339 0.000195 9.585893 -0.012868 4 F 0.049851 -0.011416 -0.012868 9.448230 Mulliken atomic charges: 1 1 I 1.574473 2 F -0.547795 3 F -0.552881 4 F -0.473797 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.574473 2 F -0.547795 3 F -0.552881 4 F -0.473797 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 408.2282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2922 Y= 2.3195 Z= 0.0000 Tot= 2.3379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.0352 YY= -32.3823 ZZ= -32.2730 XY= 0.3595 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.1384 YY= 3.5145 ZZ= 3.6238 XY= 0.3595 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.0271 YYY= 14.0004 ZZZ= 0.0000 XYY= 0.1386 XXY= 2.1528 XXZ= 0.0000 XZZ= -0.1518 YZZ= 2.0564 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -294.5125 YYYY= -114.2772 ZZZZ= -37.4933 XXXY= 4.0416 XXXZ= 0.0000 YYYX= 2.4846 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -60.6039 XXZZ= -48.1334 YYZZ= -25.0501 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8652 N-N= 9.636715264032D+01 E-N=-9.313712433543D+02 KE= 3.016329995665D+02 Symmetry A' KE= 2.813714149106D+02 Symmetry A" KE= 2.026158465590D+01 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 6 Len= 172 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.012951691 -0.024183860 0.000000000 2 9 0.006482212 0.007924151 0.000000000 3 9 0.008366568 0.011873391 0.000000000 4 9 -0.001897088 0.004386318 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.024183860 RMS 0.009536038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013654950 RMS 0.008410783 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.19082 R2 0.00000 0.23225 R3 0.00000 0.00000 0.26142 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.19082 0.23225 0.25000 0.25000 Eigenvalues --- 0.26142 RFO step: Lambda=-2.12029780D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03372806 RMS(Int)= 0.00055942 Iteration 2 RMS(Cart)= 0.00061570 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.74166 -0.00925 0.00000 -0.04794 -0.04794 3.69372 R2 3.60938 0.01365 0.00000 0.05826 0.05826 3.66764 R3 3.53379 0.00475 0.00000 0.01801 0.01801 3.55180 A1 2.97422 -0.01152 0.00000 -0.04568 -0.04568 2.92854 A2 1.48353 -0.00483 0.00000 -0.01915 -0.01915 1.46438 A3 1.49069 -0.00669 0.00000 -0.02652 -0.02652 1.46416 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.013655 0.000450 NO RMS Force 0.008411 0.000300 NO Maximum Displacement 0.056281 0.001800 NO RMS Displacement 0.033703 0.001200 NO Predicted change in Energy=-1.069873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -4.935235 0.616018 0.000000 2 9 0 -6.724839 -0.170053 0.000000 3 9 0 -3.363479 1.754618 0.000000 4 9 0 -5.869612 2.246837 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.954633 0.000000 3 F 1.940831 3.873383 0.000000 4 F 1.879530 2.563741 2.554013 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.258047 0.000000 2 9 0 1.942294 0.038766 0.000000 3 9 0 -1.931013 0.063072 0.000000 4 9 0 -0.011281 -1.621449 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6511193 3.5460502 2.5151166 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 96.5386721101 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=1962296. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -310.745683178 A.U. after 14 cycles Convg = 0.3967D-08 -V/T = 2.0303 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 6 Len= 172 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 -0.000326415 -0.008239385 0.000000000 2 9 0.001196691 0.004010008 0.000000000 3 9 -0.000480655 0.003591737 0.000000000 4 9 -0.000389621 0.000637639 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008239385 RMS 0.002875127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007828653 RMS 0.003831828 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.44D-03 DEPred=-1.07D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 9.58D-02 DXNew= 5.0454D-01 2.8733D-01 Trust test= 1.35D+00 RLast= 9.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18290 R2 0.00069 0.25137 R3 0.00099 0.00528 0.26280 A1 -0.03173 0.04072 0.01459 0.19807 A2 -0.01657 0.02304 0.00812 -0.02362 0.23966 A3 -0.01516 0.01768 0.00648 -0.02831 -0.01328 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.23496 D1 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.12437 0.20194 0.24953 0.25716 Eigenvalues --- 0.28677 RFO step: Lambda=-3.43267363D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.61803. Iteration 1 RMS(Cart)= 0.04097508 RMS(Int)= 0.00086239 Iteration 2 RMS(Cart)= 0.00086517 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.43D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69372 -0.00271 -0.02963 -0.00196 -0.03159 3.66214 R2 3.66764 0.00172 0.03601 -0.01375 0.02225 3.68989 R3 3.55180 0.00075 0.01113 -0.00337 0.00776 3.55956 A1 2.92854 -0.00783 -0.02823 -0.03038 -0.05861 2.86993 A2 1.46438 -0.00395 -0.01184 -0.01707 -0.02890 1.43547 A3 1.46416 -0.00388 -0.01639 -0.01331 -0.02970 1.43446 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007829 0.000450 NO RMS Force 0.003832 0.000300 NO Maximum Displacement 0.061468 0.001800 NO RMS Displacement 0.041020 0.001200 NO Predicted change in Energy=-3.906239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -4.927864 0.586609 0.000000 2 9 0 -6.725407 -0.137525 0.000000 3 9 0 -3.378898 1.775464 0.000000 4 9 0 -5.860997 2.222873 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.937919 0.000000 3 F 1.952607 3.854692 0.000000 4 F 1.883639 2.513699 2.522100 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.271183 0.000000 2 9 0 -1.921718 0.021121 0.000000 3 9 0 1.932881 -0.005662 0.000000 4 9 0 -0.011164 -1.612423 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6182844 3.5805167 2.5295856 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 97.1423464701 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.05D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 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. Keep R1 ints in memory in canonical form, NReq=1962296. Integral accuracy reduced to 1.0D-05 until final iterations. Defaulting to unpruned grid for atomic number 53. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -310.746133468 A.U. after 15 cycles Convg = 0.9094D-08 -V/T = 2.0303 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 6 Len= 172 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.004805146 0.001112498 0.000000000 2 9 -0.002290668 0.000058413 0.000000000 3 9 -0.002636292 -0.000933575 0.000000000 4 9 0.000121813 -0.000237336 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004805146 RMS 0.001767070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002656430 RMS 0.001631426 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.50D-04 DEPred=-3.91D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 8.19D-02 DXNew= 5.0454D-01 2.4566D-01 Trust test= 1.15D+00 RLast= 8.19D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.20789 R2 -0.02901 0.28643 R3 -0.00476 0.01221 0.26382 A1 -0.02777 0.03427 0.01658 0.16779 A2 -0.01524 0.02058 0.00921 -0.03847 0.23238 A3 -0.01254 0.01370 0.00737 -0.04373 -0.02085 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22712 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10728 0.20176 0.25001 0.25923 Eigenvalues --- 0.31713 RFO step: Lambda=-6.99427041D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.07789. Iteration 1 RMS(Cart)= 0.00982864 RMS(Int)= 0.00004777 Iteration 2 RMS(Cart)= 0.00004792 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.72D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66214 0.00210 -0.00246 0.00905 0.00659 3.66873 R2 3.68989 -0.00266 0.00173 -0.00795 -0.00622 3.68367 R3 3.55956 -0.00027 0.00060 0.00007 0.00067 3.56024 A1 2.86993 -0.00217 -0.00456 -0.00922 -0.01379 2.85614 A2 1.43547 -0.00112 -0.00225 -0.00444 -0.00669 1.42878 A3 1.43446 -0.00105 -0.00231 -0.00478 -0.00709 1.42737 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.012117 0.001800 NO RMS Displacement 0.009831 0.001200 NO Predicted change in Energy=-3.790452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -4.922907 0.581680 0.000000 2 9 0 -6.728324 -0.132137 0.000000 3 9 0 -3.385310 1.779856 0.000000 4 9 0 -5.856624 2.218022 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.941409 0.000000 3 F 1.949315 3.851164 0.000000 4 F 1.883996 2.506612 2.509858 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.274211 0.000000 2 9 0 -1.922693 0.005286 0.000000 3 9 0 1.928440 -0.010306 0.000000 4 9 0 -0.005747 -1.609776 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6121174 3.5871083 2.5323408 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 97.2781979796 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=1962296. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -310.746186000 A.U. after 9 cycles Convg = 0.8139D-08 -V/T = 2.0303 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 6 Len= 172 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.002335624 0.001121058 0.000000000 2 9 -0.000858148 -0.000015901 0.000000000 3 9 -0.001515761 -0.000905943 0.000000000 4 9 0.000038285 -0.000199213 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002335624 RMS 0.000940213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001750131 RMS 0.000790785 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.25D-05 DEPred=-3.79D-05 R= 1.39D+00 SS= 1.41D+00 RLast= 1.92D-02 DXNew= 5.0454D-01 5.7543D-02 Trust test= 1.39D+00 RLast= 1.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18409 R2 0.01739 0.21893 R3 0.00089 0.00531 0.26305 A1 -0.00923 -0.01627 0.01088 0.16006 A2 -0.00301 -0.00673 0.00630 -0.04686 0.22616 A3 -0.00622 -0.00955 0.00457 -0.04308 -0.02302 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22994 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10917 0.17695 0.22992 0.25154 Eigenvalues --- 0.26467 RFO step: Lambda=-7.70519527D-06 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.58344. Iteration 1 RMS(Cart)= 0.00478028 RMS(Int)= 0.00000885 Iteration 2 RMS(Cart)= 0.00000948 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.08D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.66873 0.00080 0.00385 0.00070 0.00455 3.67328 R2 3.68367 -0.00175 -0.00363 -0.00517 -0.00880 3.67487 R3 3.56024 -0.00019 0.00039 -0.00062 -0.00023 3.56001 A1 2.85614 -0.00063 -0.00805 0.00239 -0.00565 2.85049 A2 1.42878 -0.00044 -0.00391 0.00053 -0.00337 1.42540 A3 1.42737 -0.00019 -0.00414 0.00186 -0.00228 1.42509 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001750 0.000450 NO RMS Force 0.000791 0.000300 NO Maximum Displacement 0.007984 0.001800 NO RMS Displacement 0.004780 0.001200 NO Predicted change in Energy=-1.292091D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -4.919709 0.580502 0.000000 2 9 0 -6.729164 -0.129637 0.000000 3 9 0 -3.389535 1.780612 0.000000 4 9 0 -5.854758 2.215943 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.943817 0.000000 3 F 1.944659 3.847359 0.000000 4 F 1.883875 2.503265 2.503366 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.275383 0.000000 2 9 0 -1.923394 -0.005653 0.000000 3 9 0 1.923965 -0.007556 0.000000 4 9 0 -0.000572 -1.608492 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6116150 3.5942190 2.5358390 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 36 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 50 basis functions, 96 primitive gaussians, 53 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 97.3771740002 Hartrees. Warning! I atom 1 may be hypervalent but has no d functions. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 50 RedAO= T NBF= 36 14 NBsUse= 50 1.00D-06 NBFU= 36 14 Defaulting to unpruned grid for atomic number 53. Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') 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. Keep R1 ints in memory in canonical form, NReq=1962296. Defaulting to unpruned grid for atomic number 53. SCF Done: E(RB3LYP) = -310.746199625 A.U. after 9 cycles Convg = 0.6268D-08 -V/T = 2.0303 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 136 NPrTT= 836 LenC2= 132 LenP2D= 632. LDataN: DoStor=T MaxTD1= 6 Len= 172 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. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 53 0.000221577 0.000188543 0.000000000 2 9 -0.000035937 -0.000002839 0.000000000 3 9 -0.000180335 -0.000155332 0.000000000 4 9 -0.000005305 -0.000030371 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221577 RMS 0.000109371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000237470 RMS 0.000093146 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.36D-05 DEPred=-1.29D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 1.21D-02 DXNew= 5.0454D-01 3.6341D-02 Trust test= 1.05D+00 RLast= 1.21D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.18981 R2 0.02288 0.19169 R3 0.00084 0.00155 0.26288 A1 -0.01283 -0.00800 0.01155 0.15950 A2 -0.00291 -0.00622 0.00606 -0.04671 0.22619 A3 -0.00992 -0.00178 0.00549 -0.04380 -0.02290 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.22910 D1 0.00000 0.00230 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.10942 0.16775 0.21671 0.25107 Eigenvalues --- 0.26423 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.40599945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10238 -0.10238 Iteration 1 RMS(Cart)= 0.00036222 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.55D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.67328 0.00003 0.00047 -0.00013 0.00034 3.67362 R2 3.67487 -0.00024 -0.00090 -0.00038 -0.00128 3.67359 R3 3.56001 -0.00002 -0.00002 -0.00006 -0.00008 3.55993 A1 2.85049 0.00000 -0.00058 0.00054 -0.00004 2.85045 A2 1.42540 -0.00004 -0.00035 0.00016 -0.00018 1.42522 A3 1.42509 0.00004 -0.00023 0.00037 0.00014 1.42523 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.000613 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.650465D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9438 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9447 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.8839 -DE/DX = 0.0 ! ! A1 A(2,1,3) 163.3211 -DE/DX = 0.0 ! ! A2 A(2,1,4) 81.6697 -DE/DX = 0.0 ! ! A3 A(3,1,4) 81.6514 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 -4.919709 0.580502 0.000000 2 9 0 -6.729164 -0.129637 0.000000 3 9 0 -3.389535 1.780612 0.000000 4 9 0 -5.854758 2.215943 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 I 0.000000 2 F 1.943817 0.000000 3 F 1.944659 3.847359 0.000000 4 F 1.883875 2.503265 2.503366 0.000000 Stoichiometry F3I Framework group CS[SG(F3I)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 53 0 0.000000 0.275383 0.000000 2 9 0 -1.923394 -0.005653 0.000000 3 9 0 1.923965 -0.007556 0.000000 4 9 0 -0.000572 -1.608492 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6116150 3.5942190 2.5358390 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -24.70956 -24.65950 -24.65926 -1.20538 -1.14266 Alpha occ. eigenvalues -- -1.13846 -0.76009 -0.51737 -0.51612 -0.47016 Alpha occ. eigenvalues -- -0.43064 -0.40197 -0.39262 -0.38398 -0.37142 Alpha occ. eigenvalues -- -0.35951 -0.29547 Alpha virt. eigenvalues -- -0.12129 -0.05053 0.32516 0.32623 0.34884 Alpha virt. eigenvalues -- 0.98939 1.15170 1.15660 1.17466 1.22773 Alpha virt. eigenvalues -- 1.23174 1.27662 1.29066 1.37795 1.40857 Alpha virt. eigenvalues -- 1.50340 1.73423 1.76131 1.77335 1.77667 Alpha virt. eigenvalues -- 1.79665 1.80120 1.81913 1.82876 1.83452 Alpha virt. eigenvalues -- 1.83579 1.85529 1.85640 1.89515 1.90117 Alpha virt. eigenvalues -- 1.95096 2.07087 9.90278 Condensed to atoms (all electrons): 1 2 3 4 1 I 5.368842 0.006004 0.006376 0.056848 2 F 0.006004 9.554245 0.000193 -0.015158 3 F 0.006376 0.000193 9.553799 -0.015147 4 F 0.056848 -0.015158 -0.015147 9.444882 Mulliken atomic charges: 1 1 I 1.561930 2 F -0.545284 3 F -0.545221 4 F -0.471425 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 I 1.561930 2 F -0.545284 3 F -0.545221 4 F -0.471425 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 402.6170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0034 Y= 2.8109 Z= 0.0000 Tot= 2.8109 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.6002 YY= -32.3334 ZZ= -32.2625 XY= 0.0053 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.8682 YY= 3.3986 ZZ= 3.4695 XY= 0.0053 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0214 YYY= 15.2333 ZZZ= 0.0000 XYY= 0.0007 XXY= 3.5718 XXZ= 0.0000 XZZ= -0.0018 YZZ= 2.3999 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -288.4338 YYYY= -113.6024 ZZZZ= -37.4776 XXXY= 0.0605 XXXZ= 0.0000 YYYX= 0.0394 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.7100 XXZZ= -47.5434 YYZZ= -25.0364 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0136 N-N= 9.737717400016D+01 E-N=-9.334786660852D+02 KE= 3.016185899385D+02 Symmetry A' KE= 2.813613198310D+02 Symmetry A" KE= 2.025727010757D+01 1|1|UNPC-CHWS-LAP48|FOpt|RB3LYP|Gen|F3I1|YTW08|08-Feb-2011|0||# opt b3 lyp/gen geom=connectivity pseudo=cards gfinput||Title Card Required||0 ,1|I,-4.9197089973,0.5805022507,0.|F,-6.7291636437,-0.1296370875,0.|F, -3.3895345195,1.7806121798,0.|F,-5.8547578296,2.215943427,0.||Version= IA32W-G09RevB.01|State=1-A'|HF=-310.7461996|RMSD=6.268e-009|RMSF=1.094 e-004|Dipole=0.5474506,-0.9608742,0.|Quadrupole=-3.2244604,0.6449461,2 .5795143,-3.2898409,0.,0.|PG=CS [SG(F3I1)]||@ WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 1 minutes 0.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 08 00:55:49 2011.