Entering Link 1 = C:\G09W\l1.exe PID= 4388. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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 26-Oct-2011 ****************************************** ------------------------------------------------------ #p opt ub3lyp/gen nosymm geom=connectivity pseudo=read ------------------------------------------------------ 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,116=2/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7,116=2/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Oct 26 18:02:42 2011, MaxMem= 0 cpu: 0.0 (Enter C:\G09W\l101.exe) ---------------------- IF7 first optimization ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F 0. 1.91 0. F 1.81652 0.59022 0. F 0. 0. 1.91 F 1.12267 -1.54522 0. F -1.12267 -1.54522 0. F 0. 0. -1.91 F -1.81652 0.59022 0. I 0. 0. 0. NAtoms= 8 NQM= 8 NQMF= 0 NMic= 0 NMicF= 0 NTot= 8. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 IAtWgt= 19 19 19 19 19 19 19 127 AtmWgt= 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 126.9004000 NucSpn= 1 1 1 1 1 1 1 5 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -71.0000000 NMagM= 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.6288670 2.8132800 Leave Link 101 at Wed Oct 26 18:02:42 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.91 estimate D2E/DX2 ! ! R2 R(2,8) 1.91 estimate D2E/DX2 ! ! R3 R(3,8) 1.91 estimate D2E/DX2 ! ! R4 R(4,8) 1.91 estimate D2E/DX2 ! ! R5 R(5,8) 1.91 estimate D2E/DX2 ! ! R6 R(6,8) 1.91 estimate D2E/DX2 ! ! R7 R(7,8) 1.91 estimate D2E/DX2 ! ! A1 A(1,8,2) 72.0 estimate D2E/DX2 ! ! A2 A(1,8,3) 90.0 estimate D2E/DX2 ! ! A3 A(1,8,4) 144.0 estimate D2E/DX2 ! ! A4 A(1,8,5) 144.0 estimate D2E/DX2 ! ! A5 A(1,8,6) 90.0 estimate D2E/DX2 ! ! A6 A(1,8,7) 72.0 estimate D2E/DX2 ! ! A7 A(2,8,3) 90.0 estimate D2E/DX2 ! ! A8 A(2,8,4) 72.0 estimate D2E/DX2 ! ! A9 A(2,8,5) 144.0 estimate D2E/DX2 ! ! A10 A(2,8,6) 90.0 estimate D2E/DX2 ! ! A11 A(2,8,7) 144.0 estimate D2E/DX2 ! ! A12 A(3,8,4) 90.0 estimate D2E/DX2 ! ! A13 A(3,8,5) 90.0 estimate D2E/DX2 ! ! A14 A(3,8,7) 90.0 estimate D2E/DX2 ! ! A15 A(4,8,5) 72.0 estimate D2E/DX2 ! ! A16 A(4,8,6) 90.0 estimate D2E/DX2 ! ! A17 A(4,8,7) 144.0 estimate D2E/DX2 ! ! A18 A(5,8,6) 90.0 estimate D2E/DX2 ! ! A19 A(5,8,7) 72.0 estimate D2E/DX2 ! ! A20 A(6,8,7) 90.0 estimate D2E/DX2 ! ! D1 D(1,8,3,2) -72.0 estimate D2E/DX2 ! ! D2 D(1,8,4,2) 0.0 estimate D2E/DX2 ! ! D3 D(1,8,5,2) 180.0 estimate D2E/DX2 ! ! D4 D(1,8,6,2) 72.0 estimate D2E/DX2 ! ! D5 D(1,8,7,2) 0.0 estimate D2E/DX2 ! ! D6 D(1,8,4,3) 90.0 estimate D2E/DX2 ! ! D7 D(1,8,5,3) -90.0 estimate D2E/DX2 ! ! D8 D(1,8,7,3) -90.0 estimate D2E/DX2 ! ! D9 D(1,8,5,4) 180.0 estimate D2E/DX2 ! ! D10 D(1,8,6,4) 144.0 estimate D2E/DX2 ! ! D11 D(1,8,7,4) 180.0 estimate D2E/DX2 ! ! D12 D(1,8,6,5) -144.0 estimate D2E/DX2 ! ! D13 D(1,8,7,5) 180.0 estimate D2E/DX2 ! ! D14 D(1,8,7,6) 90.0 estimate D2E/DX2 ! ! D15 D(2,8,4,3) 90.0 estimate D2E/DX2 ! ! D16 D(2,8,5,3) 90.0 estimate D2E/DX2 ! ! D17 D(2,8,7,3) -90.0 estimate D2E/DX2 ! ! D18 D(2,8,5,4) 0.0 estimate D2E/DX2 ! ! D19 D(2,8,6,4) 72.0 estimate D2E/DX2 ! ! D20 D(2,8,7,4) 180.0 estimate D2E/DX2 ! ! D21 D(2,8,6,5) 144.0 estimate D2E/DX2 ! ! D22 D(2,8,7,5) 180.0 estimate D2E/DX2 ! ! D23 D(2,8,7,6) 90.0 estimate D2E/DX2 ! ! D24 D(3,8,5,4) -90.0 estimate D2E/DX2 ! ! D25 D(3,8,7,4) -90.0 estimate D2E/DX2 ! ! D26 D(3,8,7,5) -90.0 estimate D2E/DX2 ! ! D27 D(4,8,6,5) 72.0 estimate D2E/DX2 ! ! D28 D(4,8,7,5) 0.0 estimate D2E/DX2 ! ! D29 D(4,8,7,6) -90.0 estimate D2E/DX2 ! ! D30 D(5,8,7,6) -90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 67 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 26 18:02:42 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 1.910000 0.000000 2 9 0 1.816518 0.590222 0.000000 3 9 0 0.000000 0.000000 1.910000 4 9 0 1.122670 -1.545222 0.000000 5 9 0 -1.122670 -1.545222 0.000000 6 9 0 0.000000 0.000000 -1.910000 7 9 0 -1.816518 0.590222 0.000000 8 53 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.245340 0.000000 3 F 2.701148 2.701148 0.000000 4 F 3.633036 2.245340 2.701148 0.000000 5 F 3.633036 3.633036 2.701148 2.245340 0.000000 6 F 2.701148 2.701148 3.820000 2.701148 2.701148 7 F 2.245340 3.633036 2.701148 3.633036 2.245340 8 I 1.910000 1.910000 1.910000 1.910000 1.910000 6 7 8 6 F 0.000000 7 F 2.701148 0.000000 8 I 1.910000 1.910000 0.000000 Symmetry turned off by external request. Stoichiometry F7I Framework group D5H[O(I),C5(F.F),5C2(F)] Deg. of freedom 2 Full point group D5H NOp 20 Rotational constants (GHZ): 1.6203948 1.6203948 1.4583553 Leave Link 202 at Wed Oct 26 18:02:42 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) General basis read from cards: (5D, 7F) Centers: 1 2 3 4 5 6 7 6-31G **** Centers: 8 LANL2MB **** Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 9 No pseudopotential on this center. 2 9 No pseudopotential on this center. 3 9 No pseudopotential on this center. 4 9 No pseudopotential on this center. 5 9 No pseudopotential on this center. 6 9 No pseudopotential on this center. 7 9 No pseudopotential on this center. 8 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 ====================================================================================================== Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 67 basis functions, 166 primitive gaussians, 67 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 446.5289184834 Hartrees. Warning! I atom 8 may be hypervalent but has no d functions. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F Leave Link 301 at Wed Oct 26 18:02:42 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 254 LenP2D= 1655. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. NRdTot= 504 NPtTot= 73234 NUsed= 75594 NTot= 75610 NSgBfM= 67 67 67 67 67 NAtAll= 8 8. Leave Link 302 at Wed Oct 26 18:02:42 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 26 18:02:43 2011, MaxMem= 33554432 cpu: 1.0 (Enter C:\G09W\l401.exe) 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. Symmetry not used in FoFCou. Harris En= -709.892207903367 Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Wed Oct 26 18:02:43 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 75518 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=6180302. IEnd= 107899 IEndB= 107899 NGot= 33554432 MDV= 28276140 LenX= 28276140 LenY= 28271210 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Defaulting to unpruned grid for atomic number 53. E= -709.168389336231 DIIS: error= 7.15D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -709.168389336231 IErMin= 1 ErrMin= 7.15D-02 ErrMax= 7.15D-02 EMaxC= 1.00D-01 BMatC= 1.63D+00 BMatP= 1.63D+00 IDIUse=3 WtCom= 2.85D-01 WtEn= 7.15D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= -0.022 Goal= None Shift= 0.000 Gap= -0.022 Goal= None Shift= 0.000 GapD= -0.022 DampG=0.250 DampE=0.500 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=2.83D-02 MaxDP=6.67D-01 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -709.331580694526 Delta-E= -0.163191358296 Rises=F Damp=T DIIS: error= 3.81D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -709.331580694526 IErMin= 2 ErrMin= 3.81D-02 ErrMax= 3.81D-02 EMaxC= 1.00D-01 BMatC= 3.18D-01 BMatP= 1.63D+00 IDIUse=3 WtCom= 6.19D-01 WtEn= 3.81D-01 Coeff-Com: -0.697D+00 0.170D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.432D+00 0.143D+01 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.03D-02 MaxDP=3.18D-01 DE=-1.63D-01 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -709.574310247599 Delta-E= -0.242729553073 Rises=F Damp=F DIIS: error= 2.17D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -709.574310247599 IErMin= 3 ErrMin= 2.17D-02 ErrMax= 2.17D-02 EMaxC= 1.00D-01 BMatC= 1.45D-01 BMatP= 3.18D-01 IDIUse=3 WtCom= 7.83D-01 WtEn= 2.17D-01 Coeff-Com: -0.145D+00 0.646D+00 0.498D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.113D+00 0.506D+00 0.607D+00 Gap= 0.121 Goal= None Shift= 0.000 Gap= 0.121 Goal= None Shift= 0.000 RMSDP=4.52D-03 MaxDP=1.08D-01 DE=-2.43D-01 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: E= -709.596817222002 Delta-E= -0.022506974403 Rises=F Damp=F DIIS: error= 1.64D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -709.596817222002 IErMin= 4 ErrMin= 1.64D-02 ErrMax= 1.64D-02 EMaxC= 1.00D-01 BMatC= 5.66D-02 BMatP= 1.45D-01 IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01 Coeff-Com: 0.790D-01 0.360D-01 0.462D+00 0.423D+00 Coeff-En: 0.000D+00 0.000D+00 0.225D+00 0.775D+00 Coeff: 0.660D-01 0.301D-01 0.423D+00 0.480D+00 Gap= 0.134 Goal= None Shift= 0.000 Gap= 0.134 Goal= None Shift= 0.000 RMSDP=1.64D-03 MaxDP=2.56D-02 DE=-2.25D-02 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: E= -709.606270265243 Delta-E= -0.009453043241 Rises=F Damp=F DIIS: error= 3.97D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -709.606270265243 IErMin= 5 ErrMin= 3.97D-03 ErrMax= 3.97D-03 EMaxC= 1.00D-01 BMatC= 3.23D-03 BMatP= 5.66D-02 IDIUse=3 WtCom= 9.60D-01 WtEn= 3.97D-02 Coeff-Com: -0.300D-01 0.381D-01 0.144D-02 0.192D+00 0.798D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.497D-01 0.950D+00 Coeff: -0.288D-01 0.365D-01 0.138D-02 0.186D+00 0.804D+00 Gap= 0.132 Goal= None Shift= 0.000 Gap= 0.132 Goal= None Shift= 0.000 RMSDP=3.64D-04 MaxDP=4.40D-03 DE=-9.45D-03 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: E= -709.606864586095 Delta-E= -0.000594320852 Rises=F Damp=F DIIS: error= 2.08D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -709.606864586095 IErMin= 6 ErrMin= 2.08D-04 ErrMax= 2.08D-04 EMaxC= 1.00D-01 BMatC= 6.89D-06 BMatP= 3.23D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.08D-03 Coeff-Com: 0.295D-02-0.493D-02-0.425D-03-0.110D-01-0.613D-03 0.101D+01 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.294D-02-0.492D-02-0.424D-03-0.110D-01-0.612D-03 0.101D+01 Gap= 0.133 Goal= None Shift= 0.000 DSYEVD returned Info= 101 IAlg= 4 N= 67 NDim= 67 NE2= 421957 trying DSYEV. Gap= 0.133 Goal= None Shift= 0.000 DSYEVD returned Info= 101 IAlg= 4 N= 67 NDim= 67 NE2= 421957 trying DSYEV. RMSDP=1.50D-05 MaxDP=1.99D-04 DE=-5.94D-04 OVMax= 0.00D+00 Cycle 7 Pass 0 IDiag 1: E= -709.606865787199 Delta-E= -0.000001201104 Rises=F Damp=F DIIS: error= 3.17D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -709.606865787199 IErMin= 7 ErrMin= 3.17D-05 ErrMax= 3.17D-05 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 6.89D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-02-0.344D-02-0.297D-03-0.851D-02-0.437D-02 0.663D+00 Coeff-Com: 0.351D+00 Coeff: 0.210D-02-0.344D-02-0.297D-03-0.851D-02-0.437D-02 0.663D+00 Coeff: 0.351D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=4.95D-05 DE=-1.20D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 8 Pass 1 IDiag 1: E= -709.607136872636 Delta-E= -0.000271085437 Rises=F Damp=F DIIS: error= 5.32D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -709.607136872636 IErMin= 1 ErrMin= 5.32D-05 ErrMax= 5.32D-05 EMaxC= 1.00D-01 BMatC= 8.42D-07 BMatP= 8.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=3.78D-06 MaxDP=4.95D-05 DE=-2.71D-04 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -709.607137128304 Delta-E= -0.000000255668 Rises=F Damp=F DIIS: error= 2.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -709.607137128304 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 2.18D-05 EMaxC= 1.00D-01 BMatC= 1.33D-07 BMatP= 8.42D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D+00 0.847D+00 Coeff: 0.153D+00 0.847D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=6.77D-06 MaxDP=9.52D-05 DE=-2.56D-07 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -709.607137072597 Delta-E= 0.000000055707 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -709.607137128304 IErMin= 2 ErrMin= 2.18D-05 ErrMax= 4.34D-05 EMaxC= 1.00D-01 BMatC= 4.68D-07 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02 0.660D+00 0.345D+00 Coeff: -0.495D-02 0.660D+00 0.345D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.18D-06 MaxDP=4.97D-05 DE= 5.57D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -709.607137157704 Delta-E= -0.000000085106 Rises=F Damp=F DIIS: error= 2.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -709.607137157704 IErMin= 4 ErrMin= 2.34D-06 ErrMax= 2.34D-06 EMaxC= 1.00D-01 BMatC= 2.22D-09 BMatP= 1.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.194D+00 0.115D+00 0.705D+00 Coeff: -0.130D-01 0.194D+00 0.115D+00 0.705D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=8.22D-07 MaxDP=1.69D-05 DE=-8.51D-08 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -709.607137158074 Delta-E= -0.000000000370 Rises=F Damp=F DIIS: error= 2.85D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -709.607137158074 IErMin= 4 ErrMin= 2.34D-06 ErrMax= 2.85D-06 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.985D-02 0.954D-01 0.558D-01 0.483D+00 0.375D+00 Coeff: -0.985D-02 0.954D-01 0.558D-01 0.483D+00 0.375D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=2.87D-07 MaxDP=5.59D-06 DE=-3.70D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -709.607137158406 Delta-E= -0.000000000332 Rises=F Damp=F DIIS: error= 3.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -709.607137158406 IErMin= 6 ErrMin= 3.96D-07 ErrMax= 3.96D-07 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.422D-02 0.378D-01 0.201D-01 0.203D+00 0.198D+00 0.546D+00 Coeff: -0.422D-02 0.378D-01 0.201D-01 0.203D+00 0.198D+00 0.546D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=8.96D-08 MaxDP=1.49D-06 DE=-3.32D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -709.607137158419 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 2.63D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -709.607137158419 IErMin= 7 ErrMin= 2.63D-07 ErrMax= 2.63D-07 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 6.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.260D-03-0.216D-02-0.289D-02 0.124D-01 0.340D-01 0.402D+00 Coeff-Com: 0.557D+00 Coeff: -0.260D-03-0.216D-02-0.289D-02 0.124D-01 0.340D-01 0.402D+00 Coeff: 0.557D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=4.94D-08 MaxDP=5.76D-07 DE=-1.23D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -709.607137158419 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -709.607137158419 IErMin= 8 ErrMin= 1.05D-07 ErrMax= 1.05D-07 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.168D-03-0.524D-02-0.358D-02-0.800D-02 0.211D-02 0.213D+00 Coeff-Com: 0.368D+00 0.433D+00 Coeff: 0.168D-03-0.524D-02-0.358D-02-0.800D-02 0.211D-02 0.213D+00 Coeff: 0.368D+00 0.433D+00 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=1.88D-07 DE=-6.82D-13 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -709.607137158424 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 2.51D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -709.607137158424 IErMin= 9 ErrMin= 2.51D-08 ErrMax= 2.51D-08 EMaxC= 1.00D-01 BMatC= 1.94D-13 BMatP= 3.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.984D-04-0.936D-03 0.754D-04-0.619D-02-0.131D-01-0.249D-01 Coeff-Com: -0.175D-01 0.461D-01 0.102D+01 Coeff: 0.984D-04-0.936D-03 0.754D-04-0.619D-02-0.131D-01-0.249D-01 Coeff: -0.175D-01 0.461D-01 0.102D+01 Gap= 0.133 Goal= None Shift= 0.000 Gap= 0.133 Goal= None Shift= 0.000 RMSDP=8.21D-09 MaxDP=1.12D-07 DE=-4.32D-12 OVMax= 0.00D+00 SCF Done: E(UB3LYP) = -709.607137158 A.U. after 16 cycles Convg = 0.8211D-08 -V/T = 2.0140 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.998255730913D+02 PE=-2.580933558683D+03 EE= 7.249719299500D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Oct 26 18:03:01 2011, MaxMem= 33554432 cpu: 18.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.80399 -24.80393 -24.76820 -24.76819 -24.76816 Alpha occ. eigenvalues -- -24.76816 -24.76810 -1.37151 -1.29715 -1.28467 Alpha occ. eigenvalues -- -1.28467 -1.26775 -1.23112 -1.23111 -0.90102 Alpha occ. eigenvalues -- -0.67081 -0.65985 -0.65985 -0.53815 -0.53815 Alpha occ. eigenvalues -- -0.52742 -0.52741 -0.52645 -0.50526 -0.50525 Alpha occ. eigenvalues -- -0.49705 -0.48735 -0.48735 -0.47586 -0.47585 Alpha occ. eigenvalues -- -0.47203 -0.47203 -0.45238 -0.45238 -0.41968 Alpha virt. eigenvalues -- -0.28712 -0.14729 -0.10009 -0.10009 0.88148 Alpha virt. eigenvalues -- 0.88149 0.88517 0.88518 1.08728 1.10668 Alpha virt. eigenvalues -- 1.10671 1.11614 1.14719 1.14719 1.15413 Alpha virt. eigenvalues -- 1.16419 1.16424 1.18903 1.18903 1.19671 Alpha virt. eigenvalues -- 1.23012 1.23012 1.23256 1.23258 1.23629 Alpha virt. eigenvalues -- 1.41989 1.50051 1.50052 1.52417 1.74099 Alpha virt. eigenvalues -- 1.86363 1.86364 Beta occ. eigenvalues -- -24.80399 -24.80393 -24.76820 -24.76819 -24.76816 Beta occ. eigenvalues -- -24.76816 -24.76810 -1.37151 -1.29715 -1.28467 Beta occ. eigenvalues -- -1.28467 -1.26775 -1.23112 -1.23111 -0.90102 Beta occ. eigenvalues -- -0.67081 -0.65985 -0.65985 -0.53815 -0.53815 Beta occ. eigenvalues -- -0.52742 -0.52741 -0.52645 -0.50526 -0.50525 Beta occ. eigenvalues -- -0.49705 -0.48735 -0.48735 -0.47586 -0.47585 Beta occ. eigenvalues -- -0.47203 -0.47203 -0.45238 -0.45238 -0.41968 Beta virt. eigenvalues -- -0.28712 -0.14729 -0.10009 -0.10009 0.88148 Beta virt. eigenvalues -- 0.88149 0.88517 0.88518 1.08728 1.10668 Beta virt. eigenvalues -- 1.10671 1.11614 1.14719 1.14719 1.15413 Beta virt. eigenvalues -- 1.16419 1.16424 1.18903 1.18903 1.19671 Beta virt. eigenvalues -- 1.23012 1.23012 1.23256 1.23258 1.23629 Beta virt. eigenvalues -- 1.41989 1.50051 1.50052 1.52417 1.74099 Beta virt. eigenvalues -- 1.86363 1.86364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.452599 -0.033432 -0.008597 0.000139 0.000139 -0.008597 2 F -0.033432 9.452586 -0.008598 -0.033432 0.000139 -0.008598 3 F -0.008597 -0.008598 9.390745 -0.008598 -0.008598 0.000138 4 F 0.000139 -0.033432 -0.008598 9.452590 -0.033431 -0.008598 5 F 0.000139 0.000139 -0.008598 -0.033431 9.452590 -0.008598 6 F -0.008597 -0.008598 0.000138 -0.008598 -0.008598 9.390745 7 F -0.033432 0.000139 -0.008598 0.000139 -0.033432 -0.008598 8 I -0.012078 -0.012083 -0.013866 -0.012091 -0.012091 -0.013866 7 8 1 F -0.033432 -0.012078 2 F 0.000139 -0.012083 3 F -0.008598 -0.013866 4 F 0.000139 -0.012091 5 F -0.033432 -0.012091 6 F -0.008598 -0.013866 7 F 9.452586 -0.012083 8 I -0.012083 4.636479 Mulliken atomic charges: 1 1 F -0.356740 2 F -0.356721 3 F -0.334028 4 F -0.356719 5 F -0.356719 6 F -0.334028 7 F -0.356721 8 I 2.451677 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.356740 2 F -0.356721 3 F -0.334028 4 F -0.356719 5 F -0.356719 6 F -0.334028 7 F -0.356721 8 I 2.451677 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 I 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 F 0.000000 0.000000 2 F 0.000000 0.000000 3 F 0.000000 0.000000 4 F 0.000000 0.000000 5 F 0.000000 0.000000 6 F 0.000000 0.000000 7 F 0.000000 0.000000 8 I 0.000000 0.000000 Mulliken atomic spin densities: 1 1 F 0.000000 2 F 0.000000 3 F 0.000000 4 F 0.000000 5 F 0.000000 6 F 0.000000 7 F 0.000000 8 I 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 955.9714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -61.9487 YY= -61.9490 ZZ= -57.9946 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3179 YY= -1.3182 ZZ= 2.6361 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0005 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.2611 YYYY= -339.2627 ZZZZ= -282.3112 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -113.0871 XXZZ= -93.3178 YYZZ= -93.3181 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.465289184834D+02 E-N=-3.871400339919D+03 KE= 1.049738359637D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 4 F(19) 0.00000 0.00000 0.00000 0.00000 5 F(19) 0.00000 0.00000 0.00000 0.00000 6 F(19) 0.00000 0.00000 0.00000 0.00000 7 F(19) 0.00000 0.00000 0.00000 0.00000 8 I(127) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 I(127) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 26 18:03:01 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 254 LenP2D= 1655. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Oct 26 18:03:01 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 26 18:03:01 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Wed Oct 26 18:03:05 2011, MaxMem= 33554432 cpu: 4.0 (Enter C:\G09W\l716.exe) Dipole = 1.45661261D-13-4.30464382D-07-1.42108547D-14 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000000 0.043973167 0.000000000 2 9 0.041726312 0.013566163 0.000000000 3 9 0.000000000 -0.000016806 0.021454482 4 9 0.025836868 -0.035541559 0.000000000 5 9 -0.025836868 -0.035541559 0.000000000 6 9 0.000000000 -0.000016806 -0.021454482 7 9 -0.041726312 0.013566163 0.000000000 8 53 0.000000000 0.000011236 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.043973167 RMS 0.020982109 Leave Link 716 at Wed Oct 26 18:03:05 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043973167 RMS 0.013614991 Search for a local minimum. Step number 1 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13615D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01288 0.01615 0.01806 0.07957 0.09839 Eigenvalues --- 0.10881 0.11489 0.13991 0.13991 0.23225 Eigenvalues --- 0.23225 0.23225 0.23225 0.23225 0.23225 Eigenvalues --- 0.23225 0.25000 0.25000 RFO step: Lambda=-3.89586966D-02 EMin= 1.28782042D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.792 Iteration 1 RMS(Cart)= 0.03973598 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60938 0.04397 0.00000 0.12834 0.12834 3.73771 R2 3.60938 0.04388 0.00000 0.12805 0.12805 3.73743 R3 3.60938 0.02145 0.00000 0.06262 0.06262 3.67199 R4 3.60938 0.04394 0.00000 0.12824 0.12824 3.73762 R5 3.60938 0.04394 0.00000 0.12824 0.12824 3.73762 R6 3.60938 0.02145 0.00000 0.06262 0.06262 3.67199 R7 3.60938 0.04388 0.00000 0.12805 0.12805 3.73743 A1 1.25664 0.00000 0.00000 -0.00001 -0.00001 1.25662 A2 1.57080 0.00001 0.00000 0.00005 0.00005 1.57085 A3 2.51327 0.00000 0.00000 -0.00002 -0.00002 2.51325 A4 2.51327 0.00000 0.00000 -0.00002 -0.00002 2.51325 A5 1.57080 0.00001 0.00000 0.00006 0.00006 1.57085 A6 1.25664 -0.00001 0.00000 -0.00002 -0.00002 1.25662 A7 1.57080 0.00000 0.00000 0.00001 0.00001 1.57081 A8 1.25664 0.00000 0.00000 -0.00001 -0.00001 1.25663 A9 2.51327 0.00001 0.00000 0.00003 0.00003 2.51331 A10 1.57080 0.00000 0.00000 0.00001 0.00001 1.57081 A11 2.51327 -0.00001 0.00000 -0.00003 -0.00003 2.51324 A12 1.57080 -0.00001 0.00000 -0.00004 -0.00004 1.57075 A13 1.57080 -0.00001 0.00000 -0.00004 -0.00004 1.57076 A14 1.57080 0.00000 0.00000 0.00002 0.00002 1.57081 A15 1.25664 0.00001 0.00000 0.00004 0.00004 1.25668 A16 1.57080 -0.00001 0.00000 -0.00005 -0.00005 1.57075 A17 2.51327 0.00001 0.00000 0.00004 0.00004 2.51331 A18 1.57080 -0.00001 0.00000 -0.00004 -0.00004 1.57075 A19 1.25664 0.00000 0.00000 0.00000 0.00000 1.25663 A20 1.57080 0.00001 0.00000 0.00002 0.00002 1.57082 D1 -1.25664 0.00000 0.00000 0.00001 0.00001 -1.25662 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.25664 0.00000 0.00000 -0.00001 -0.00001 1.25662 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.57080 0.00000 0.00000 0.00002 0.00002 1.57082 D7 -1.57080 0.00000 0.00000 -0.00003 -0.00003 -1.57082 D8 -1.57080 -0.00001 0.00000 -0.00005 -0.00005 -1.57084 D9 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.51327 0.00000 0.00000 -0.00002 -0.00002 2.51325 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -2.51327 0.00000 0.00000 0.00002 0.00002 -2.51325 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.57080 0.00001 0.00000 0.00005 0.00005 1.57085 D15 1.57080 0.00000 0.00000 0.00003 0.00003 1.57083 D16 1.57080 -0.00001 0.00000 -0.00003 -0.00003 1.57077 D17 -1.57080 -0.00001 0.00000 -0.00005 -0.00005 -1.57085 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.25664 0.00000 0.00000 -0.00001 -0.00001 1.25663 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 2.51327 0.00001 0.00000 0.00003 0.00003 2.51331 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.57080 0.00001 0.00000 0.00005 0.00005 1.57085 D24 -1.57080 0.00001 0.00000 0.00003 0.00003 -1.57076 D25 -1.57080 0.00001 0.00000 0.00005 0.00005 -1.57075 D26 -1.57080 0.00001 0.00000 0.00005 0.00005 -1.57075 D27 1.25664 0.00001 0.00000 0.00004 0.00004 1.25668 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.57080 0.00001 0.00000 0.00005 0.00005 -1.57075 D30 -1.57080 0.00001 0.00000 0.00005 0.00005 -1.57075 Item Value Threshold Converged? Maximum Force 0.043973 0.000450 NO RMS Force 0.013615 0.000300 NO Maximum Displacement 0.128364 0.001800 NO RMS Displacement 0.039736 0.001200 NO Predicted change in Energy=-2.038599D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 26 18:03:05 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000003 1.977927 0.000004 2 9 0 1.880955 0.611204 -0.000002 3 9 0 0.000003 -0.000087 1.943134 4 9 0 1.162591 -1.600086 -0.000001 5 9 0 -1.162592 -1.600087 0.000000 6 9 0 0.000005 -0.000092 -1.943135 7 9 0 -1.880957 0.611207 0.000000 8 53 0 -0.000001 0.000014 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.325067 0.000000 3 F 2.772777 2.772623 0.000000 4 F 3.762154 2.325048 2.772613 0.000000 5 F 3.762154 3.762045 2.772616 2.325183 0.000000 6 F 2.772788 2.772620 3.886270 2.772609 2.772614 7 F 2.325062 3.761912 2.772627 3.762047 2.325052 8 I 1.977913 1.977764 1.943135 1.977863 1.977863 6 7 8 6 F 0.000000 7 F 2.772630 0.000000 8 I 1.943135 1.977764 0.000000 Symmetry turned off by external request. Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 1.5349072 1.5348483 1.3600372 Leave Link 202 at Wed Oct 26 18:03:05 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 67 basis functions, 166 primitive gaussians, 67 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 433.3599875982 Hartrees. Warning! I atom 8 may be hypervalent but has no d functions. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Wed Oct 26 18:03:05 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 244 LenP2D= 1645. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. NRdTot= 504 NPtTot= 73234 NUsed= 75594 NTot= 75610 NSgBfM= 67 67 67 67 67 NAtAll= 8 8. Leave Link 302 at Wed Oct 26 18:03:05 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 26 18:03:05 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) 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. Guess basis will be translated and rotated to current coordinates. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. 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. Symmetry not used in FoFCou. Harris En= -709.907683100884 Leave Link 401 at Wed Oct 26 18:03:06 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 75518 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=6180302. IEnd= 107899 IEndB= 107899 NGot= 33554432 MDV= 28276140 LenX= 28276140 LenY= 28271210 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Defaulting to unpruned grid for atomic number 53. E= -709.622001343766 DIIS: error= 6.41D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -709.622001343766 IErMin= 1 ErrMin= 6.41D-03 ErrMax= 6.41D-03 EMaxC= 1.00D-01 BMatC= 9.15D-03 BMatP= 9.15D-03 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.41D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.106 Goal= None Shift= 0.000 Gap= 0.106 Goal= None Shift= 0.000 GapD= 0.106 DampG=1.000 DampE=1.000 DampFc=1.0000 IDamp=-1. RMSDP=1.37D-03 MaxDP=3.25D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -709.624495630643 Delta-E= -0.002494286877 Rises=F Damp=F DIIS: error= 3.03D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -709.624495630643 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 3.03D-03 EMaxC= 1.00D-01 BMatC= 3.11D-03 BMatP= 9.15D-03 IDIUse=3 WtCom= 9.70D-01 WtEn= 3.03D-02 Coeff-Com: 0.267D+00 0.733D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.259D+00 0.741D+00 Gap= 0.112 Goal= None Shift= 0.000 Gap= 0.112 Goal= None Shift= 0.000 RMSDP=1.05D-03 MaxDP=2.08D-02 DE=-2.49D-03 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -709.624027285548 Delta-E= 0.000468345095 Rises=F Damp=F DIIS: error= 5.25D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -709.624495630643 IErMin= 2 ErrMin= 3.03D-03 ErrMax= 5.25D-03 EMaxC= 1.00D-01 BMatC= 6.63D-03 BMatP= 3.11D-03 IDIUse=3 WtCom= 1.21D-01 WtEn= 8.79D-01 Coeff-Com: 0.181D-01 0.589D+00 0.393D+00 Coeff-En: 0.000D+00 0.591D+00 0.409D+00 Coeff: 0.220D-02 0.591D+00 0.407D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.62D-04 MaxDP=7.10D-03 DE= 4.68D-04 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: E= -709.625193582488 Delta-E= -0.001166296940 Rises=F Damp=F DIIS: error= 1.42D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -709.625193582488 IErMin= 4 ErrMin= 1.42D-03 ErrMax= 1.42D-03 EMaxC= 1.00D-01 BMatC= 5.11D-04 BMatP= 3.11D-03 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.42D-02 Coeff-Com: -0.190D-02 0.333D+00 0.261D+00 0.408D+00 Coeff-En: 0.000D+00 0.000D+00 0.212D-01 0.979D+00 Coeff: -0.187D-02 0.328D+00 0.258D+00 0.416D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=4.18D-03 DE=-1.17D-03 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: E= -709.625300062989 Delta-E= -0.000106480501 Rises=F Damp=F DIIS: error= 2.93D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -709.625300062989 IErMin= 5 ErrMin= 2.93D-04 ErrMax= 2.93D-04 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 5.11D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.93D-03 Coeff-Com: -0.494D-02 0.102D+00 0.714D-01 0.185D+00 0.647D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.493D-02 0.102D+00 0.712D-01 0.184D+00 0.648D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=5.29D-04 DE=-1.06D-04 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: E= -709.625303417150 Delta-E= -0.000003354161 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -709.625303417150 IErMin= 6 ErrMin= 8.91D-06 ErrMax= 8.91D-06 EMaxC= 1.00D-01 BMatC= 7.07D-09 BMatP= 1.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.122D-01-0.877D-02-0.206D-01-0.536D-01 0.109D+01 Coeff: 0.419D-03-0.122D-01-0.877D-02-0.206D-01-0.536D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=5.16D-05 DE=-3.35D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -709.625797723518 Delta-E= -0.000494306368 Rises=F Damp=F DIIS: error= 5.57D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -709.625797723518 IErMin= 1 ErrMin= 5.57D-05 ErrMax= 5.57D-05 EMaxC= 1.00D-01 BMatC= 8.80D-07 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=5.16D-05 DE=-4.94D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -709.625798003499 Delta-E= -0.000000279981 Rises=F Damp=F DIIS: error= 1.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -709.625798003499 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 1.82D-05 EMaxC= 1.00D-01 BMatC= 1.17D-07 BMatP= 8.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D+00 0.853D+00 Coeff: 0.147D+00 0.853D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=1.15D-04 DE=-2.80D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -709.625797976073 Delta-E= 0.000000027426 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -709.625798003499 IErMin= 2 ErrMin= 1.82D-05 ErrMax= 3.32D-05 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.531D-02 0.620D+00 0.374D+00 Coeff: 0.531D-02 0.620D+00 0.374D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=7.35D-05 DE= 2.74D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -709.625798032528 Delta-E= -0.000000056455 Rises=F Damp=F DIIS: error= 5.43D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -709.625798032528 IErMin= 4 ErrMin= 5.43D-06 ErrMax= 5.43D-06 EMaxC= 1.00D-01 BMatC= 9.77D-09 BMatP= 1.17D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.268D+00 0.204D+00 0.538D+00 Coeff: -0.106D-01 0.268D+00 0.204D+00 0.538D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.24D-06 MaxDP=2.33D-05 DE=-5.65D-08 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -709.625798033748 Delta-E= -0.000000001219 Rises=F Damp=F DIIS: error= 4.75D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -709.625798033748 IErMin= 5 ErrMin= 4.75D-06 ErrMax= 4.75D-06 EMaxC= 1.00D-01 BMatC= 6.37D-09 BMatP= 9.77D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.104D+00 0.951D-01 0.425D+00 0.387D+00 Coeff: -0.109D-01 0.104D+00 0.951D-01 0.425D+00 0.387D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=5.79D-07 MaxDP=6.87D-06 DE=-1.22D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -709.625798034863 Delta-E= -0.000000001115 Rises=F Damp=F DIIS: error= 9.78D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -709.625798034863 IErMin= 6 ErrMin= 9.78D-07 ErrMax= 9.78D-07 EMaxC= 1.00D-01 BMatC= 3.79D-10 BMatP= 6.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.675D-02 0.549D-01 0.517D-01 0.232D+00 0.250D+00 0.418D+00 Coeff: -0.675D-02 0.549D-01 0.517D-01 0.232D+00 0.250D+00 0.418D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.55D-07 MaxDP=2.84D-06 DE=-1.12D-09 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -709.625798034941 Delta-E= -0.000000000078 Rises=F Damp=F DIIS: error= 1.73D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -709.625798034941 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 1.73D-07 EMaxC= 1.00D-01 BMatC= 1.11D-11 BMatP= 3.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.952D-04-0.524D-02-0.812D-03-0.292D-02 0.702D-02 0.117D+00 Coeff-Com: 0.885D+00 Coeff: -0.952D-04-0.524D-02-0.812D-03-0.292D-02 0.702D-02 0.117D+00 Coeff: 0.885D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=7.83D-08 MaxDP=8.89D-07 DE=-7.82D-11 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -709.625798034941 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 2.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -709.625798034941 IErMin= 7 ErrMin= 1.73D-07 ErrMax= 2.70D-07 EMaxC= 1.00D-01 BMatC= 1.60D-11 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.741D-02-0.348D-02-0.159D-01-0.110D-01 0.639D-01 Coeff-Com: 0.683D+00 0.290D+00 Coeff: 0.281D-03-0.741D-02-0.348D-02-0.159D-01-0.110D-01 0.639D-01 Coeff: 0.683D+00 0.290D+00 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=2.58D-08 MaxDP=2.99D-07 DE=-4.55D-13 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -709.625798034949 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 2.50D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -709.625798034949 IErMin= 9 ErrMin= 2.50D-08 ErrMax= 2.50D-08 EMaxC= 1.00D-01 BMatC= 2.64D-13 BMatP= 1.11D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-03-0.131D-02-0.879D-03-0.709D-02-0.113D-01-0.125D-01 Coeff-Com: -0.772D-01-0.310D-01 0.114D+01 Coeff: 0.156D-03-0.131D-02-0.879D-03-0.709D-02-0.113D-01-0.125D-01 Coeff: -0.772D-01-0.310D-01 0.114D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.88D-08 MaxDP=2.59D-07 DE=-8.19D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -709.625798034952 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 5.50D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -709.625798034952 IErMin=10 ErrMin= 5.50D-09 ErrMax= 5.50D-09 EMaxC= 1.00D-01 BMatC= 8.93D-15 BMatP= 2.64D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.174D-04 0.232D-03 0.231D-03 0.595D-03 0.103D-02 0.233D-03 Coeff-Com: -0.120D-01 0.124D-01-0.966D-01 0.109D+01 Coeff: -0.174D-04 0.232D-03 0.231D-03 0.595D-03 0.103D-02 0.233D-03 Coeff: -0.120D-01 0.124D-01-0.966D-01 0.109D+01 Gap= 0.108 Goal= None Shift= 0.000 Gap= 0.108 Goal= None Shift= 0.000 RMSDP=1.92D-09 MaxDP=2.30D-08 DE=-2.27D-12 OVMax= 0.00D+00 SCF Done: E(UB3LYP) = -709.625798035 A.U. after 16 cycles Convg = 0.1916D-08 -V/T = 2.0148 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.992740829570D+02 PE=-2.554792358921D+03 EE= 7.125324903310D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Oct 26 18:03:25 2011, MaxMem= 33554432 cpu: 19.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 244 LenP2D= 1645. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Oct 26 18:03:25 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 26 18:03:25 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Wed Oct 26 18:03:29 2011, MaxMem= 33554432 cpu: 4.0 (Enter C:\G09W\l716.exe) Dipole =-8.04348858D-06 1.07905744D-04-2.33064333D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000370 0.010236489 -0.000000086 2 9 0.009717810 0.003139425 -0.000000047 3 9 -0.000000122 -0.000013776 0.009751320 4 9 0.005999134 -0.008248682 0.000000067 5 9 -0.005999426 -0.008248357 0.000000019 6 9 -0.000000219 -0.000013558 -0.009751342 7 9 -0.009718156 0.003138693 -0.000000118 8 53 0.000000609 0.000009767 0.000000187 ------------------------------------------------------------------- Cartesian Forces: Max 0.010236489 RMS 0.005445211 Leave Link 716 at Wed Oct 26 18:03:29 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010236489 RMS 0.003533322 Search for a local minimum. Step number 2 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35333D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-02 DEPred=-2.04D-02 R= 9.15D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.15D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01288 0.01615 0.01806 0.07957 0.09839 Eigenvalues --- 0.10882 0.11489 0.13991 0.13991 0.22102 Eigenvalues --- 0.23225 0.23225 0.23225 0.23225 0.23225 Eigenvalues --- 0.25000 0.25000 0.26937 RFO step: Lambda=-3.66880231D-04 EMin= 1.28781473D-02 Quartic linear search produced a step of 0.43538. Iteration 1 RMS(Cart)= 0.01850325 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.73771 0.01024 0.05588 -0.00375 0.05212 3.78984 R2 3.73743 0.01021 0.05575 -0.00375 0.05200 3.78943 R3 3.67199 0.00975 0.02726 0.02752 0.05478 3.72678 R4 3.73762 0.01020 0.05583 -0.00393 0.05190 3.78952 R5 3.73762 0.01020 0.05583 -0.00393 0.05190 3.78952 R6 3.67199 0.00975 0.02726 0.02752 0.05478 3.72678 R7 3.73743 0.01021 0.05575 -0.00375 0.05200 3.78943 A1 1.25662 0.00001 -0.00001 0.00008 0.00007 1.25670 A2 1.57085 0.00001 0.00002 0.00008 0.00011 1.57095 A3 2.51325 0.00000 -0.00001 -0.00001 -0.00002 2.51323 A4 2.51325 0.00000 -0.00001 -0.00001 -0.00002 2.51323 A5 1.57085 0.00001 0.00002 0.00008 0.00010 1.57096 A6 1.25662 0.00002 -0.00001 0.00009 0.00008 1.25670 A7 1.57081 0.00000 0.00001 0.00003 0.00003 1.57085 A8 1.25663 -0.00001 0.00000 -0.00009 -0.00009 1.25654 A9 2.51331 0.00000 0.00002 -0.00007 -0.00005 2.51325 A10 1.57081 0.00000 0.00001 0.00003 0.00003 1.57084 A11 2.51324 0.00002 -0.00001 0.00017 0.00015 2.51340 A12 1.57075 -0.00001 -0.00002 -0.00007 -0.00009 1.57067 A13 1.57076 0.00000 -0.00002 -0.00007 -0.00009 1.57067 A14 1.57081 0.00000 0.00001 0.00002 0.00003 1.57085 A15 1.25668 0.00000 0.00002 0.00002 0.00004 1.25672 A16 1.57075 -0.00001 -0.00002 -0.00006 -0.00008 1.57067 A17 2.51331 -0.00001 0.00002 -0.00008 -0.00006 2.51325 A18 1.57075 0.00000 -0.00002 -0.00007 -0.00009 1.57067 A19 1.25663 -0.00002 0.00000 -0.00010 -0.00010 1.25653 A20 1.57082 0.00001 0.00001 0.00002 0.00003 1.57085 D1 -1.25662 -0.00001 0.00001 -0.00008 -0.00007 -1.25670 D2 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.25662 0.00001 -0.00001 0.00008 0.00007 1.25670 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D6 1.57082 0.00000 0.00001 0.00005 0.00006 1.57088 D7 -1.57082 0.00000 -0.00001 -0.00005 -0.00006 -1.57089 D8 -1.57084 -0.00001 -0.00002 -0.00008 -0.00010 -1.57094 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.51325 0.00000 -0.00001 -0.00001 -0.00002 2.51323 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -2.51325 0.00000 0.00001 0.00001 0.00002 -2.51323 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.57085 0.00001 0.00002 0.00008 0.00010 1.57095 D15 1.57083 0.00000 0.00001 0.00005 0.00006 1.57089 D16 1.57077 0.00000 -0.00001 -0.00005 -0.00006 1.57070 D17 -1.57085 -0.00001 -0.00002 -0.00008 -0.00010 -1.57095 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.25663 -0.00001 0.00000 -0.00009 -0.00009 1.25654 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 2.51331 0.00000 0.00002 -0.00007 -0.00005 2.51325 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.57085 0.00001 0.00002 0.00008 0.00010 1.57094 D24 -1.57076 0.00000 0.00001 0.00005 0.00006 -1.57070 D25 -1.57075 0.00001 0.00002 0.00008 0.00010 -1.57065 D26 -1.57075 0.00001 0.00002 0.00008 0.00010 -1.57065 D27 1.25668 0.00000 0.00002 0.00002 0.00004 1.25672 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.57075 0.00001 0.00002 0.00008 0.00010 -1.57064 D30 -1.57075 0.00001 0.00002 0.00008 0.00010 -1.57065 Item Value Threshold Converged? Maximum Force 0.010236 0.000450 NO RMS Force 0.003533 0.000300 NO Maximum Displacement 0.054784 0.001800 NO RMS Displacement 0.018503 0.001200 NO Predicted change in Energy=-1.353259D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 26 18:03:29 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000002 2.005574 0.000004 2 9 0 1.907172 0.619629 -0.000003 3 9 0 0.000001 -0.000233 1.972125 4 9 0 1.178766 -1.622220 0.000000 5 9 0 -1.178769 -1.622218 0.000000 6 9 0 0.000002 -0.000235 -1.972125 7 9 0 -1.907174 0.619624 -0.000002 8 53 0 0.000000 0.000079 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.357571 0.000000 3 F 2.812921 2.812617 0.000000 4 F 3.814495 2.357214 2.812402 0.000000 5 F 3.814496 3.814303 2.812403 2.357535 0.000000 6 F 2.812929 2.812614 3.944250 2.812401 2.812402 7 F 2.357580 3.814346 2.812619 3.814301 2.357207 8 I 2.005496 2.005280 1.972125 2.005329 2.005328 6 7 8 6 F 0.000000 7 F 2.812618 0.000000 8 I 1.972125 2.005280 0.000000 Symmetry turned off by external request. Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4917686 1.4917504 1.3229790 Leave Link 202 at Wed Oct 26 18:03:29 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 67 basis functions, 166 primitive gaussians, 67 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 427.2960083071 Hartrees. Warning! I atom 8 may be hypervalent but has no d functions. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Wed Oct 26 18:03:29 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 244 LenP2D= 1633. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. NRdTot= 504 NPtTot= 73234 NUsed= 75594 NTot= 75610 NSgBfM= 67 67 67 67 67 NAtAll= 8 8. Leave Link 302 at Wed Oct 26 18:03:29 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 26 18:03:29 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) 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. Guess basis will be translated and rotated to current coordinates. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Generating alternative initial guess. 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. Symmetry not used in FoFCou. Harris En= -709.908307811237 Leave Link 401 at Wed Oct 26 18:03:30 2011, MaxMem= 33554432 cpu: 1.0 (Enter C:\G09W\l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 75518 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=6180302. IEnd= 107899 IEndB= 107899 NGot= 33554432 MDV= 28276140 LenX= 28276140 LenY= 28271210 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Integral accuracy reduced to 1.0D-05 until final iterations. Cycle 1 Pass 0 IDiag 1: Defaulting to unpruned grid for atomic number 53. E= -709.626301321588 DIIS: error= 2.82D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -709.626301321588 IErMin= 1 ErrMin= 2.82D-03 ErrMax= 2.82D-03 EMaxC= 1.00D-01 BMatC= 1.81D-03 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.72D-01 WtEn= 2.82D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.098 Goal= None Shift= 0.000 Gap= 0.098 Goal= None Shift= 0.000 GapD= 0.098 DampG=0.500 DampE=1.000 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=5.96D-04 MaxDP=1.40D-02 OVMax= 0.00D+00 Cycle 2 Pass 0 IDiag 1: E= -709.626632666466 Delta-E= -0.000331344878 Rises=F Damp=T DIIS: error= 1.52D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -709.626632666466 IErMin= 2 ErrMin= 1.52D-03 ErrMax= 1.52D-03 EMaxC= 1.00D-01 BMatC= 5.28D-04 BMatP= 1.81D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-02 Coeff-Com: -0.582D+00 0.158D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.573D+00 0.157D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.34D-04 MaxDP=4.76D-03 DE=-3.31D-04 OVMax= 0.00D+00 Cycle 3 Pass 0 IDiag 1: E= -709.626885920555 Delta-E= -0.000253254090 Rises=F Damp=F DIIS: error= 1.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -709.626885920555 IErMin= 3 ErrMin= 1.36D-03 ErrMax= 1.36D-03 EMaxC= 1.00D-01 BMatC= 4.56D-04 BMatP= 5.28D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.36D-02 Coeff-Com: -0.497D+00 0.101D+01 0.488D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.490D+00 0.995D+00 0.495D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.49D-04 MaxDP=3.23D-03 DE=-2.53D-04 OVMax= 0.00D+00 Cycle 4 Pass 0 IDiag 1: E= -709.626962295627 Delta-E= -0.000076375071 Rises=F Damp=F DIIS: error= 4.99D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -709.626962295627 IErMin= 4 ErrMin= 4.99D-04 ErrMax= 4.99D-04 EMaxC= 1.00D-01 BMatC= 5.74D-05 BMatP= 4.56D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.99D-03 Coeff-Com: -0.305D+00 0.612D+00 0.325D+00 0.368D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.303D+00 0.609D+00 0.324D+00 0.371D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.90D-05 MaxDP=9.50D-04 DE=-7.64D-05 OVMax= 0.00D+00 Cycle 5 Pass 0 IDiag 1: E= -709.626972991955 Delta-E= -0.000010696328 Rises=F Damp=F DIIS: error= 2.20D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -709.626972991955 IErMin= 5 ErrMin= 2.20D-04 ErrMax= 2.20D-04 EMaxC= 1.00D-01 BMatC= 9.76D-06 BMatP= 5.74D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.20D-03 Coeff-Com: -0.107D+00 0.204D+00 0.103D+00 0.273D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.166D+00 0.834D+00 Coeff: -0.107D+00 0.204D+00 0.102D+00 0.273D+00 0.528D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.95D-05 MaxDP=2.85D-04 DE=-1.07D-05 OVMax= 0.00D+00 Cycle 6 Pass 0 IDiag 1: E= -709.626974854964 Delta-E= -0.000001863010 Rises=F Damp=F DIIS: error= 7.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -709.626974854964 IErMin= 6 ErrMin= 7.64D-06 ErrMax= 7.64D-06 EMaxC= 1.00D-01 BMatC= 1.75D-08 BMatP= 9.76D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-01 0.463D-01 0.234D-01 0.629D-01 0.135D+00 0.757D+00 Coeff: -0.244D-01 0.463D-01 0.234D-01 0.629D-01 0.135D+00 0.757D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.98D-05 DE=-1.86D-06 OVMax= 0.00D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -709.627542380683 Delta-E= -0.000567525718 Rises=F Damp=F DIIS: error= 5.47D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -709.627542380683 IErMin= 1 ErrMin= 5.47D-05 ErrMax= 5.47D-05 EMaxC= 1.00D-01 BMatC= 9.16D-07 BMatP= 9.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=2.98D-05 DE=-5.68D-04 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -709.627542593997 Delta-E= -0.000000213314 Rises=F Damp=F DIIS: error= 4.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -709.627542593997 IErMin= 2 ErrMin= 4.57D-05 ErrMax= 4.57D-05 EMaxC= 1.00D-01 BMatC= 5.06D-07 BMatP= 9.16D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D+00 0.616D+00 Coeff: 0.384D+00 0.616D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=1.57D-04 DE=-2.13D-07 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -709.627542496989 Delta-E= 0.000000097008 Rises=F Damp=F DIIS: error= 6.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -709.627542593997 IErMin= 2 ErrMin= 4.57D-05 ErrMax= 6.39D-05 EMaxC= 1.00D-01 BMatC= 1.06D-06 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.194D-01 0.585D+00 0.396D+00 Coeff: 0.194D-01 0.585D+00 0.396D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=7.10D-06 MaxDP=8.54D-05 DE= 9.70D-08 OVMax= 0.00D+00 Cycle 10 Pass 1 IDiag 1: E= -709.627542694058 Delta-E= -0.000000197069 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -709.627542694058 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 EMaxC= 1.00D-01 BMatC= 3.74D-08 BMatP= 5.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.874D-02 0.346D+00 0.258D+00 0.405D+00 Coeff: -0.874D-02 0.346D+00 0.258D+00 0.405D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=3.27D-05 DE=-1.97D-07 OVMax= 0.00D+00 Cycle 11 Pass 1 IDiag 1: E= -709.627542701390 Delta-E= -0.000000007332 Rises=F Damp=F DIIS: error= 4.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -709.627542701390 IErMin= 5 ErrMin= 4.28D-06 ErrMax= 4.28D-06 EMaxC= 1.00D-01 BMatC= 4.65D-09 BMatP= 3.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.110D+00 0.897D-01 0.268D+00 0.543D+00 Coeff: -0.110D-01 0.110D+00 0.897D-01 0.268D+00 0.543D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.53D-07 MaxDP=1.10D-05 DE=-7.33D-09 OVMax= 0.00D+00 Cycle 12 Pass 1 IDiag 1: E= -709.627542702238 Delta-E= -0.000000000848 Rises=F Damp=F DIIS: error= 1.86D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -709.627542702238 IErMin= 6 ErrMin= 1.86D-06 ErrMax= 1.86D-06 EMaxC= 1.00D-01 BMatC= 8.63D-10 BMatP= 4.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.773D-02 0.535D-01 0.454D-01 0.148D+00 0.348D+00 0.412D+00 Coeff: -0.773D-02 0.535D-01 0.454D-01 0.148D+00 0.348D+00 0.412D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=3.95D-06 DE=-8.48D-10 OVMax= 0.00D+00 Cycle 13 Pass 1 IDiag 1: E= -709.627542702389 Delta-E= -0.000000000152 Rises=F Damp=F DIIS: error= 5.76D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -709.627542702389 IErMin= 7 ErrMin= 5.76D-07 ErrMax= 5.76D-07 EMaxC= 1.00D-01 BMatC= 6.71D-11 BMatP= 8.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.235D-01 0.211D-01 0.729D-01 0.167D+00 0.257D+00 Coeff-Com: 0.463D+00 Coeff: -0.385D-02 0.235D-01 0.211D-01 0.729D-01 0.167D+00 0.257D+00 Coeff: 0.463D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=9.44D-08 MaxDP=9.16D-07 DE=-1.52D-10 OVMax= 0.00D+00 Cycle 14 Pass 1 IDiag 1: E= -709.627542702407 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -709.627542702407 IErMin= 8 ErrMin= 3.01D-07 ErrMax= 3.01D-07 EMaxC= 1.00D-01 BMatC= 2.80D-11 BMatP= 6.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.356D-03-0.741D-02-0.444D-02-0.663D-02-0.270D-01 0.253D-01 Coeff-Com: 0.421D+00 0.598D+00 Coeff: 0.356D-03-0.741D-02-0.444D-02-0.663D-02-0.270D-01 0.253D-01 Coeff: 0.421D+00 0.598D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.04D-08 MaxDP=7.34D-07 DE=-1.75D-11 OVMax= 0.00D+00 Cycle 15 Pass 1 IDiag 1: E= -709.627542702412 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 3.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -709.627542702412 IErMin= 9 ErrMin= 3.16D-08 ErrMax= 3.16D-08 EMaxC= 1.00D-01 BMatC= 4.98D-13 BMatP= 2.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.191D-03-0.137D-02-0.114D-02-0.423D-02-0.136D-01-0.201D-01 Coeff-Com: -0.111D-01-0.127D+00 0.118D+01 Coeff: 0.191D-03-0.137D-02-0.114D-02-0.423D-02-0.136D-01-0.201D-01 Coeff: -0.111D-01-0.127D+00 0.118D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=3.62D-07 DE=-5.46D-12 OVMax= 0.00D+00 Cycle 16 Pass 1 IDiag 1: E= -709.627542702410 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 7.16D-09 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -709.627542702412 IErMin=10 ErrMin= 7.16D-09 ErrMax= 7.16D-09 EMaxC= 1.00D-01 BMatC= 2.38D-14 BMatP= 4.98D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.207D-04 0.254D-03 0.233D-03 0.698D-03 0.510D-03 0.234D-02 Coeff-Com: -0.146D-01-0.670D-02-0.705D-01 0.109D+01 Coeff: -0.207D-04 0.254D-03 0.233D-03 0.698D-03 0.510D-03 0.234D-02 Coeff: -0.146D-01-0.670D-02-0.705D-01 0.109D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.03D-09 MaxDP=3.48D-08 DE= 2.73D-12 OVMax= 0.00D+00 SCF Done: E(UB3LYP) = -709.627542702 A.U. after 16 cycles Convg = 0.3029D-08 -V/T = 2.0151 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.990496686273D+02 PE=-2.542766812319D+03 EE= 7.067935926825D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Oct 26 18:03:48 2011, MaxMem= 33554432 cpu: 18.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 244 LenP2D= 1633. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Oct 26 18:03:49 2011, MaxMem= 33554432 cpu: 1.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 26 18:03:49 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Wed Oct 26 18:03:52 2011, MaxMem= 33554432 cpu: 3.0 (Enter C:\G09W\l716.exe) Dipole =-1.37262730D-06 4.62657349D-04-1.01854211D-06 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000000721 0.000037795 -0.000000039 2 9 0.000038893 0.000010884 -0.000000029 3 9 -0.000000035 0.000004314 -0.001379545 4 9 0.000015926 -0.000038918 0.000000036 5 9 -0.000015679 -0.000039528 0.000000015 6 9 -0.000000077 0.000004433 0.001379561 7 9 -0.000038355 0.000012056 -0.000000059 8 53 0.000000048 0.000008963 0.000000059 ------------------------------------------------------------------- Cartesian Forces: Max 0.001379561 RMS 0.000398680 Leave Link 716 at Wed Oct 26 18:03:52 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001379562 RMS 0.000258701 Search for a local minimum. Step number 3 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .25870D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.74D-03 DEPred=-1.35D-03 R= 1.29D+00 SS= 1.41D+00 RLast= 1.40D-01 DXNew= 8.4853D-01 4.1909D-01 Trust test= 1.29D+00 RLast= 1.40D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01288 0.01615 0.01806 0.07956 0.09839 Eigenvalues --- 0.10882 0.11489 0.13991 0.13991 0.19771 Eigenvalues --- 0.23225 0.23225 0.23225 0.23225 0.23225 Eigenvalues --- 0.24311 0.25000 0.25000 RFO step: Lambda=-1.12737539D-05 EMin= 1.28767760D-02 Quartic linear search produced a step of -0.03910. Iteration 1 RMS(Cart)= 0.00114717 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.78984 0.00004 -0.00204 0.00173 -0.00031 3.78953 R2 3.78943 0.00004 -0.00203 0.00174 -0.00030 3.78913 R3 3.72678 -0.00138 -0.00214 -0.00396 -0.00610 3.72067 R4 3.78952 0.00004 -0.00203 0.00173 -0.00029 3.78923 R5 3.78952 0.00004 -0.00203 0.00174 -0.00029 3.78923 R6 3.72678 -0.00138 -0.00214 -0.00396 -0.00610 3.72067 R7 3.78943 0.00004 -0.00203 0.00174 -0.00030 3.78913 A1 1.25670 0.00000 0.00000 0.00001 0.00001 1.25670 A2 1.57095 0.00000 0.00000 -0.00002 -0.00002 1.57093 A3 2.51323 0.00000 0.00000 0.00003 0.00003 2.51326 A4 2.51323 0.00000 0.00000 0.00003 0.00003 2.51326 A5 1.57096 0.00000 0.00000 -0.00002 -0.00002 1.57093 A6 1.25670 0.00000 0.00000 0.00000 0.00000 1.25670 A7 1.57085 0.00000 0.00000 -0.00001 -0.00001 1.57084 A8 1.25654 0.00000 0.00000 0.00002 0.00002 1.25656 A9 2.51325 -0.00001 0.00000 -0.00004 -0.00004 2.51322 A10 1.57084 0.00000 0.00000 -0.00001 -0.00001 1.57084 A11 2.51340 0.00000 -0.00001 0.00001 0.00001 2.51340 A12 1.57067 0.00000 0.00000 0.00002 0.00002 1.57069 A13 1.57067 0.00000 0.00000 0.00002 0.00002 1.57069 A14 1.57085 0.00000 0.00000 -0.00001 -0.00001 1.57084 A15 1.25672 -0.00001 0.00000 -0.00006 -0.00006 1.25666 A16 1.57067 0.00000 0.00000 0.00002 0.00002 1.57069 A17 2.51325 0.00000 0.00000 -0.00003 -0.00003 2.51322 A18 1.57067 0.00000 0.00000 0.00002 0.00002 1.57069 A19 1.25653 0.00000 0.00000 0.00003 0.00003 1.25656 A20 1.57085 0.00000 0.00000 -0.00001 -0.00001 1.57084 D1 -1.25670 0.00000 0.00000 -0.00001 -0.00001 -1.25670 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.25670 0.00000 0.00000 0.00001 0.00001 1.25670 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 1.57088 0.00000 0.00000 -0.00001 -0.00001 1.57087 D7 -1.57089 0.00000 0.00000 0.00001 0.00001 -1.57087 D8 -1.57094 0.00000 0.00000 0.00002 0.00002 -1.57092 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.51323 0.00000 0.00000 0.00003 0.00003 2.51326 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -2.51323 0.00000 0.00000 -0.00003 -0.00003 -2.51326 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.57095 0.00000 0.00000 -0.00002 -0.00002 1.57093 D15 1.57089 0.00000 0.00000 -0.00001 -0.00001 1.57088 D16 1.57070 0.00000 0.00000 0.00001 0.00001 1.57072 D17 -1.57095 0.00000 0.00000 0.00002 0.00002 -1.57093 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.25654 0.00000 0.00000 0.00002 0.00002 1.25656 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 2.51325 -0.00001 0.00000 -0.00004 -0.00004 2.51322 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.57094 0.00000 0.00000 -0.00002 -0.00002 1.57092 D24 -1.57070 0.00000 0.00000 -0.00001 -0.00001 -1.57072 D25 -1.57065 0.00000 0.00000 -0.00002 -0.00002 -1.57067 D26 -1.57065 0.00000 0.00000 -0.00002 -0.00002 -1.57067 D27 1.25672 -0.00001 0.00000 -0.00006 -0.00006 1.25666 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.57064 0.00000 0.00000 -0.00002 -0.00002 -1.57067 D30 -1.57065 0.00000 0.00000 -0.00002 -0.00002 -1.57067 Item Value Threshold Converged? Maximum Force 0.001380 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.006104 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-8.195293D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Oct 26 18:03:52 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000002 2.005410 0.000004 2 9 0 1.907025 0.619571 -0.000003 3 9 0 0.000001 -0.000185 1.968895 4 9 0 1.178627 -1.622129 0.000001 5 9 0 -1.178628 -1.622129 0.000001 6 9 0 0.000001 -0.000187 -1.968895 7 9 0 -1.907025 0.619572 -0.000002 8 53 0 0.000000 0.000078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.357393 0.000000 3 F 2.810506 2.810231 0.000000 4 F 3.814211 2.357071 2.810054 0.000000 5 F 3.814210 3.813984 2.810055 2.357255 0.000000 6 F 2.810513 2.810227 3.937790 2.810054 2.810056 7 F 2.357389 3.814050 2.810231 3.813984 2.357072 8 I 2.005332 2.005123 1.968895 2.005172 2.005173 6 7 8 6 F 0.000000 7 F 2.810230 0.000000 8 I 1.968895 2.005123 0.000000 Symmetry turned off by external request. Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4940337 1.4940170 1.3231875 Leave Link 202 at Wed Oct 26 18:03:52 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 67 basis functions, 166 primitive gaussians, 67 cartesian basis functions 35 alpha electrons 35 beta electrons nuclear repulsion energy 427.5163316860 Hartrees. Warning! I atom 8 may be hypervalent but has no d functions. IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F No density basis found on file 724. Leave Link 301 at Wed Oct 26 18:03:52 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l302.exe) NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 244 LenP2D= 1633. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. NRdTot= 504 NPtTot= 73234 NUsed= 75594 NTot= 75610 NSgBfM= 67 67 67 67 67 NAtAll= 8 8. Leave Link 302 at Wed Oct 26 18:03:53 2011, MaxMem= 33554432 cpu: 1.0 (Enter C:\G09W\l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Oct 26 18:03:53 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l401.exe) 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. Guess basis will be translated and rotated to current coordinates. Initial guess = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 Leave Link 401 at Wed Oct 26 18:03:53 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l502.exe) UHF open shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 75518 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=6180302. IEnd= 107899 IEndB= 107899 NGot= 33554432 MDV= 28276140 LenX= 28276140 LenY= 28271210 Symmetry not used in FoFDir. MinBra= 0 MaxBra= 1 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Cycle 1 Pass 1 IDiag 1: Defaulting to unpruned grid for atomic number 53. E= -709.627548582190 DIIS: error= 1.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -709.627548582190 IErMin= 1 ErrMin= 1.89D-04 ErrMax= 1.89D-04 EMaxC= 1.00D-01 BMatC= 6.59D-06 BMatP= 6.59D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.73D-05 MaxDP=1.52D-03 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: E= -709.627547775078 Delta-E= 0.000000807112 Rises=F Damp=F DIIS: error= 2.94D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -709.627548582190 IErMin= 1 ErrMin= 1.89D-04 ErrMax= 2.94D-04 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 6.59D-06 IDIUse=3 WtCom= 3.68D-01 WtEn= 6.32D-01 Coeff-Com: 0.663D+00 0.337D+00 Coeff-En: 0.587D+00 0.413D+00 Coeff: 0.615D+00 0.385D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=5.45D-04 DE= 8.07D-07 OVMax= 0.00D+00 Cycle 3 Pass 1 IDiag 1: E= -709.627550421488 Delta-E= -0.000002646410 Rises=F Damp=F DIIS: error= 1.46D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -709.627550421488 IErMin= 3 ErrMin= 1.46D-04 ErrMax= 1.46D-04 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 6.59D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.46D-03 Coeff-Com: 0.614D-02 0.322D+00 0.672D+00 Coeff-En: 0.000D+00 0.259D+00 0.741D+00 Coeff: 0.613D-02 0.322D+00 0.672D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.76D-04 DE=-2.65D-06 OVMax= 0.00D+00 Cycle 4 Pass 1 IDiag 1: E= -709.627551190105 Delta-E= -0.000000768616 Rises=F Damp=F DIIS: error= 2.50D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -709.627551190105 IErMin= 4 ErrMin= 2.50D-05 ErrMax= 2.50D-05 EMaxC= 1.00D-01 BMatC= 2.64D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-01 0.179D+00 0.410D+00 0.425D+00 Coeff: -0.128D-01 0.179D+00 0.410D+00 0.425D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=1.00D-04 DE=-7.69D-07 OVMax= 0.00D+00 Cycle 5 Pass 1 IDiag 1: E= -709.627551250448 Delta-E= -0.000000060343 Rises=F Damp=F DIIS: error= 2.61D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -709.627551250448 IErMin= 5 ErrMin= 2.61D-06 ErrMax= 2.61D-06 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 2.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.694D-02 0.465D-01 0.114D+00 0.113D+00 0.733D+00 Coeff: -0.694D-02 0.465D-01 0.114D+00 0.113D+00 0.733D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=1.76D-05 DE=-6.03D-08 OVMax= 0.00D+00 Cycle 6 Pass 1 IDiag 1: E= -709.627551251245 Delta-E= -0.000000000797 Rises=F Damp=F DIIS: error= 4.74D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -709.627551251245 IErMin= 6 ErrMin= 4.74D-07 ErrMax= 4.74D-07 EMaxC= 1.00D-01 BMatC= 7.22D-11 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.794D-03 0.153D-02 0.568D-02 0.687D-02 0.987D-01 0.888D+00 Coeff: -0.794D-03 0.153D-02 0.568D-02 0.687D-02 0.987D-01 0.888D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.95D-07 MaxDP=2.85D-06 DE=-7.97D-10 OVMax= 0.00D+00 Cycle 7 Pass 1 IDiag 1: E= -709.627551251188 Delta-E= 0.000000000057 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -709.627551251245 IErMin= 6 ErrMin= 4.74D-07 ErrMax= 1.32D-06 EMaxC= 1.00D-01 BMatC= 4.19D-10 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.304D-03-0.539D-02-0.114D-01-0.103D-01-0.204D-01 0.763D+00 Coeff-Com: 0.284D+00 Coeff: 0.304D-03-0.539D-02-0.114D-01-0.103D-01-0.204D-01 0.763D+00 Coeff: 0.284D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.33D-07 MaxDP=2.14D-06 DE= 5.66D-11 OVMax= 0.00D+00 Cycle 8 Pass 1 IDiag 1: E= -709.627551251270 Delta-E= -0.000000000082 Rises=F Damp=F DIIS: error= 5.55D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -709.627551251270 IErMin= 8 ErrMin= 5.55D-08 ErrMax= 5.55D-08 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 7.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.154D-03-0.262D-02-0.539D-02-0.511D-02-0.111D-01 0.349D+00 Coeff-Com: 0.135D+00 0.540D+00 Coeff: 0.154D-03-0.262D-02-0.539D-02-0.511D-02-0.111D-01 0.349D+00 Coeff: 0.135D+00 0.540D+00 Gap= 0.099 Goal= None Shift= 0.000 Gap= 0.099 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=1.08D-07 DE=-8.19D-11 OVMax= 0.00D+00 Cycle 9 Pass 1 IDiag 1: E= -709.627551251271 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 3.87D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -709.627551251271 IErMin= 9 ErrMin= 3.87D-08 ErrMax= 3.87D-08 EMaxC= 1.00D-01 BMatC= 5.64D-13 BMatP= 1.24D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D-05-0.957D-05 0.158D-03-0.169D-03-0.105D-02-0.188D-01 Coeff-Com: -0.287D-02 0.450D+00 0.573D+00 Coeff: 0.418D-05-0.957D-05 0.158D-03-0.169D-03-0.105D-02-0.188D-01 Coeff: -0.287D-02 0.450D+00 0.573D+00 Gap= 0.099 Goal= None Shift= 0.000 DSYEVD returned Info= 101 IAlg= 4 N= 67 NDim= 67 NE2= 421957 trying DSYEV. Gap= 0.099 Goal= None Shift= 0.000 DSYEVD returned Info= 101 IAlg= 4 N= 67 NDim= 67 NE2= 421957 trying DSYEV. RMSDP=5.74D-09 MaxDP=5.65D-08 DE=-1.14D-12 OVMax= 0.00D+00 SCF Done: E(UB3LYP) = -709.627551251 A.U. after 9 cycles Convg = 0.5744D-08 -V/T = 2.0151 = 0.0000 = 0.0000 = 0.0000 = 0.0000 S= 0.0000 = 0.000000000000E+00 KE= 6.990575232707D+02 PE=-2.543202632699D+03 EE= 7.070012264913D+02 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Leave Link 502 at Wed Oct 26 18:04:06 2011, MaxMem= 33554432 cpu: 13.0 (Enter C:\G09W\l701.exe) Compute integral first derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 276 NPrTT= 3058 LenC2= 244 LenP2D= 1633. LDataN: DoStor=T MaxTD1= 5 Len= 102 Leave Link 701 at Wed Oct 26 18:04:06 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Oct 26 18:04:06 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l703.exe) Compute integral first derivatives, UseDBF=F ICtDFT= 0. Integral derivatives from FoFDir, PRISM(SPDF). Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 2127 IOpCl= 1 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 0 NGrid= 0. Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 53. Leave Link 703 at Wed Oct 26 18:04:10 2011, MaxMem= 33554432 cpu: 4.0 (Enter C:\G09W\l716.exe) Dipole =-9.98518060D-07 4.58148718D-04-5.69242754D-07 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000274 0.000010725 -0.000000019 2 9 0.000010877 -0.000000770 -0.000000023 3 9 -0.000000024 0.000001933 -0.000023150 4 9 0.000008744 -0.000009987 0.000000030 5 9 -0.000008724 -0.000009749 0.000000015 6 9 -0.000000054 0.000002020 0.000023157 7 9 -0.000011086 -0.000001123 -0.000000045 8 53 -0.000000007 0.000006951 0.000000034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023157 RMS 0.000008741 Leave Link 716 at Wed Oct 26 18:04:10 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023158 RMS 0.000005695 Search for a local minimum. Step number 4 out of a maximum of 67 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .56951D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.55D-06 DEPred=-8.20D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 8.66D-03 DXNew= 8.4853D-01 2.5980D-02 Trust test= 1.04D+00 RLast= 8.66D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01288 0.01615 0.01806 0.07957 0.09839 Eigenvalues --- 0.10882 0.11489 0.13991 0.13992 0.19236 Eigenvalues --- 0.23225 0.23225 0.23225 0.23225 0.23225 Eigenvalues --- 0.24161 0.25000 0.25011 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01609 -0.01609 Iteration 1 RMS(Cart)= 0.00002621 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.78953 0.00001 0.00000 0.00005 0.00004 3.78957 R2 3.78913 0.00001 0.00000 0.00005 0.00004 3.78917 R3 3.72067 -0.00002 -0.00010 0.00000 -0.00010 3.72058 R4 3.78923 0.00001 0.00000 0.00006 0.00006 3.78928 R5 3.78923 0.00001 0.00000 0.00006 0.00005 3.78928 R6 3.72067 -0.00002 -0.00010 0.00000 -0.00010 3.72058 R7 3.78913 0.00001 0.00000 0.00005 0.00004 3.78917 A1 1.25670 0.00000 0.00000 0.00001 0.00001 1.25671 A2 1.57093 0.00000 0.00000 -0.00001 -0.00001 1.57092 A3 2.51326 0.00000 0.00000 -0.00001 0.00000 2.51326 A4 2.51326 0.00000 0.00000 0.00000 0.00000 2.51326 A5 1.57093 0.00000 0.00000 -0.00001 -0.00001 1.57092 A6 1.25670 0.00000 0.00000 0.00001 0.00001 1.25672 A7 1.57084 0.00000 0.00000 0.00000 0.00000 1.57084 A8 1.25656 0.00000 0.00000 -0.00002 -0.00002 1.25655 A9 2.51322 0.00000 0.00000 -0.00001 -0.00001 2.51321 A10 1.57084 0.00000 0.00000 0.00000 0.00000 1.57083 A11 2.51340 0.00001 0.00000 0.00003 0.00003 2.51343 A12 1.57069 0.00000 0.00000 0.00001 0.00001 1.57070 A13 1.57069 0.00000 0.00000 0.00001 0.00001 1.57070 A14 1.57084 0.00000 0.00000 0.00000 0.00000 1.57084 A15 1.25666 0.00000 0.00000 0.00001 0.00001 1.25667 A16 1.57069 0.00000 0.00000 0.00001 0.00001 1.57070 A17 2.51322 0.00000 0.00000 -0.00001 -0.00001 2.51321 A18 1.57069 0.00000 0.00000 0.00001 0.00001 1.57070 A19 1.25656 0.00000 0.00000 -0.00002 -0.00002 1.25654 A20 1.57084 0.00000 0.00000 0.00000 0.00000 1.57083 D1 -1.25670 0.00000 0.00000 -0.00001 -0.00001 -1.25671 D2 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D4 1.25670 0.00000 0.00000 0.00001 0.00001 1.25671 D5 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 D6 1.57087 0.00000 0.00000 -0.00001 -0.00001 1.57086 D7 -1.57087 0.00000 0.00000 0.00001 0.00001 -1.57086 D8 -1.57092 0.00000 0.00000 0.00001 0.00001 -1.57091 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D10 2.51326 0.00000 0.00000 -0.00001 0.00000 2.51326 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 -2.51326 0.00000 0.00000 0.00000 0.00000 -2.51326 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 1.57093 0.00000 0.00000 -0.00001 -0.00001 1.57092 D15 1.57088 0.00000 0.00000 -0.00001 -0.00001 1.57087 D16 1.57072 0.00000 0.00000 0.00001 0.00001 1.57073 D17 -1.57093 0.00000 0.00000 0.00001 0.00001 -1.57092 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 1.25656 0.00000 0.00000 -0.00002 -0.00002 1.25655 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 2.51322 0.00000 0.00000 -0.00001 -0.00001 2.51321 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 1.57092 0.00000 0.00000 -0.00001 -0.00001 1.57091 D24 -1.57072 0.00000 0.00000 -0.00001 -0.00001 -1.57072 D25 -1.57067 0.00000 0.00000 -0.00001 -0.00001 -1.57068 D26 -1.57067 0.00000 0.00000 -0.00001 -0.00001 -1.57068 D27 1.25666 0.00000 0.00000 0.00001 0.00001 1.25667 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -1.57067 0.00000 0.00000 -0.00001 -0.00001 -1.57068 D30 -1.57067 0.00000 0.00000 -0.00001 -0.00001 -1.57068 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-3.922487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0053 -DE/DX = 0.0 ! ! R2 R(2,8) 2.0051 -DE/DX = 0.0 ! ! R3 R(3,8) 1.9689 -DE/DX = 0.0 ! ! R4 R(4,8) 2.0052 -DE/DX = 0.0 ! ! R5 R(5,8) 2.0052 -DE/DX = 0.0 ! ! R6 R(6,8) 1.9689 -DE/DX = 0.0 ! ! R7 R(7,8) 2.0051 -DE/DX = 0.0 ! ! A1 A(1,8,2) 72.0038 -DE/DX = 0.0 ! ! A2 A(1,8,3) 90.0075 -DE/DX = 0.0 ! ! A3 A(1,8,4) 143.9995 -DE/DX = 0.0 ! ! A4 A(1,8,5) 143.9994 -DE/DX = 0.0 ! ! A5 A(1,8,6) 90.0078 -DE/DX = 0.0 ! ! A6 A(1,8,7) 72.0036 -DE/DX = 0.0 ! ! A7 A(2,8,3) 90.0024 -DE/DX = 0.0 ! ! A8 A(2,8,4) 71.9957 -DE/DX = 0.0 ! ! A9 A(2,8,5) 143.9969 -DE/DX = 0.0 ! ! A10 A(2,8,6) 90.0023 -DE/DX = 0.0 ! ! A11 A(2,8,7) 144.0074 -DE/DX = 0.0 ! ! A12 A(3,8,4) 89.9938 -DE/DX = 0.0 ! ! A13 A(3,8,5) 89.9938 -DE/DX = 0.0 ! ! A14 A(3,8,7) 90.0024 -DE/DX = 0.0 ! ! A15 A(4,8,5) 72.0012 -DE/DX = 0.0 ! ! A16 A(4,8,6) 89.9938 -DE/DX = 0.0 ! ! A17 A(4,8,7) 143.9969 -DE/DX = 0.0 ! ! A18 A(5,8,6) 89.9938 -DE/DX = 0.0 ! ! A19 A(5,8,7) 71.9957 -DE/DX = 0.0 ! ! A20 A(6,8,7) 90.0024 -DE/DX = 0.0 ! ! D1 D(1,8,3,2) -72.0038 -DE/DX = 0.0 ! ! D2 D(1,8,4,2) -0.0003 -DE/DX = 0.0 ! ! D3 D(1,8,5,2) -179.9999 -DE/DX = 0.0 ! ! D4 D(1,8,6,2) 72.0038 -DE/DX = 0.0 ! ! D5 D(1,8,7,2) 0.0004 -DE/DX = 0.0 ! ! D6 D(1,8,4,3) 90.0042 -DE/DX = 0.0 ! ! D7 D(1,8,5,3) -90.0043 -DE/DX = 0.0 ! ! D8 D(1,8,7,3) -90.0071 -DE/DX = 0.0 ! ! D9 D(1,8,5,4) -179.9997 -DE/DX = 0.0 ! ! D10 D(1,8,6,4) 143.9995 -DE/DX = 0.0 ! ! D11 D(1,8,7,4) -179.9999 -DE/DX = 0.0 ! ! D12 D(1,8,6,5) -143.9994 -DE/DX = 0.0 ! ! D13 D(1,8,7,5) -179.9998 -DE/DX = 0.0 ! ! D14 D(1,8,7,6) 90.0075 -DE/DX = 0.0 ! ! D15 D(2,8,4,3) 90.0046 -DE/DX = 0.0 ! ! D16 D(2,8,5,3) 89.9956 -DE/DX = 0.0 ! ! D17 D(2,8,7,3) -90.0075 -DE/DX = 0.0 ! ! D18 D(2,8,5,4) 0.0001 -DE/DX = 0.0 ! ! D19 D(2,8,6,4) 71.9957 -DE/DX = 0.0 ! ! D20 D(2,8,7,4) 179.9997 -DE/DX = 0.0 ! ! D21 D(2,8,6,5) 143.9969 -DE/DX = 0.0 ! ! D22 D(2,8,7,5) 179.9998 -DE/DX = 0.0 ! ! D23 D(2,8,7,6) 90.0071 -DE/DX = 0.0 ! ! D24 D(3,8,5,4) -89.9955 -DE/DX = 0.0 ! ! D25 D(3,8,7,4) -89.9928 -DE/DX = 0.0 ! ! D26 D(3,8,7,5) -89.9927 -DE/DX = 0.0 ! ! D27 D(4,8,6,5) 72.0012 -DE/DX = 0.0 ! ! D28 D(4,8,7,5) 0.0001 -DE/DX = 0.0 ! ! D29 D(4,8,7,6) -89.9926 -DE/DX = 0.0 ! ! D30 D(5,8,7,6) -89.9927 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 1 0.000 Angstoms. Leave Link 103 at Wed Oct 26 18:04:10 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000002 2.005410 0.000004 2 9 0 1.907025 0.619571 -0.000003 3 9 0 0.000001 -0.000185 1.968895 4 9 0 1.178627 -1.622129 0.000001 5 9 0 -1.178628 -1.622129 0.000001 6 9 0 0.000001 -0.000187 -1.968895 7 9 0 -1.907025 0.619572 -0.000002 8 53 0 0.000000 0.000078 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 F 0.000000 2 F 2.357393 0.000000 3 F 2.810506 2.810231 0.000000 4 F 3.814211 2.357071 2.810054 0.000000 5 F 3.814210 3.813984 2.810055 2.357255 0.000000 6 F 2.810513 2.810227 3.937790 2.810054 2.810056 7 F 2.357389 3.814050 2.810231 3.813984 2.357072 8 I 2.005332 2.005123 1.968895 2.005172 2.005173 6 7 8 6 F 0.000000 7 F 2.810230 0.000000 8 I 1.968895 2.005123 0.000000 Symmetry turned off by external request. Stoichiometry F7I Framework group C1[X(F7I)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4940337 1.4940170 1.3231875 Leave Link 202 at Wed Oct 26 18:04:10 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 1 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -24.80143 -24.80137 -24.76561 -24.76560 -24.76558 Alpha occ. eigenvalues -- -24.76556 -24.76552 -1.32426 -1.27721 -1.25056 Alpha occ. eigenvalues -- -1.25052 -1.24887 -1.21335 -1.21334 -0.91198 Alpha occ. eigenvalues -- -0.65366 -0.64381 -0.64380 -0.51489 -0.51378 Alpha occ. eigenvalues -- -0.51378 -0.51094 -0.51094 -0.49568 -0.49567 Alpha occ. eigenvalues -- -0.48201 -0.47425 -0.47424 -0.46607 -0.46606 Alpha occ. eigenvalues -- -0.46100 -0.46100 -0.44496 -0.44496 -0.41979 Alpha virt. eigenvalues -- -0.32070 -0.17993 -0.15105 -0.15100 0.88683 Alpha virt. eigenvalues -- 0.88685 0.92398 0.92402 1.05372 1.10063 Alpha virt. eigenvalues -- 1.10065 1.10979 1.15850 1.15851 1.16477 Alpha virt. eigenvalues -- 1.16759 1.16763 1.18294 1.18296 1.19444 Alpha virt. eigenvalues -- 1.20579 1.20579 1.22089 1.22090 1.24261 Alpha virt. eigenvalues -- 1.38025 1.45082 1.45091 1.47405 1.68638 Alpha virt. eigenvalues -- 1.76497 1.76500 Beta occ. eigenvalues -- -24.80143 -24.80137 -24.76561 -24.76560 -24.76558 Beta occ. eigenvalues -- -24.76556 -24.76552 -1.32426 -1.27721 -1.25056 Beta occ. eigenvalues -- -1.25052 -1.24887 -1.21335 -1.21334 -0.91198 Beta occ. eigenvalues -- -0.65366 -0.64381 -0.64380 -0.51489 -0.51378 Beta occ. eigenvalues -- -0.51378 -0.51094 -0.51094 -0.49568 -0.49567 Beta occ. eigenvalues -- -0.48201 -0.47425 -0.47424 -0.46607 -0.46606 Beta occ. eigenvalues -- -0.46100 -0.46100 -0.44496 -0.44496 -0.41979 Beta virt. eigenvalues -- -0.32070 -0.17993 -0.15105 -0.15100 0.88683 Beta virt. eigenvalues -- 0.88685 0.92398 0.92402 1.05372 1.10063 Beta virt. eigenvalues -- 1.10065 1.10979 1.15850 1.15851 1.16477 Beta virt. eigenvalues -- 1.16759 1.16763 1.18294 1.18296 1.19444 Beta virt. eigenvalues -- 1.20579 1.20579 1.22089 1.22090 1.24261 Beta virt. eigenvalues -- 1.38025 1.45082 1.45091 1.47405 1.68638 Beta virt. eigenvalues -- 1.76497 1.76500 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 F 9.375772 -0.021557 -0.005861 0.000062 0.000062 -0.005861 2 F -0.021557 9.375889 -0.005866 -0.021577 0.000062 -0.005867 3 F -0.005861 -0.005866 9.347473 -0.005869 -0.005869 0.000089 4 F 0.000062 -0.021577 -0.005869 9.375901 -0.021565 -0.005869 5 F 0.000062 0.000062 -0.005869 -0.021565 9.375901 -0.005869 6 F -0.005861 -0.005867 0.000089 -0.005869 -0.005869 9.347473 7 F -0.021557 0.000062 -0.005866 0.000062 -0.021577 -0.005866 8 I 0.006244 0.006177 -0.002854 0.006197 0.006197 -0.002854 7 8 1 F -0.021557 0.006244 2 F 0.000062 0.006177 3 F -0.005866 -0.002854 4 F 0.000062 0.006197 5 F -0.021577 0.006197 6 F -0.005866 -0.002854 7 F 9.375889 0.006177 8 I 0.006177 4.707331 Mulliken atomic charges: 1 1 F -0.327305 2 F -0.327323 3 F -0.315376 4 F -0.327342 5 F -0.327342 6 F -0.315376 7 F -0.327323 8 I 2.267386 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.327305 2 F -0.327323 3 F -0.315376 4 F -0.327342 5 F -0.327342 6 F -0.315376 7 F -0.327323 8 I 2.267386 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 F 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 I 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 1 F 0.000000 0.000000 2 F 0.000000 0.000000 3 F 0.000000 0.000000 4 F 0.000000 0.000000 5 F 0.000000 0.000000 6 F 0.000000 0.000000 7 F 0.000000 0.000000 8 I 0.000000 0.000000 Mulliken atomic spin densities: 1 1 F 0.000000 2 F 0.000000 3 F 0.000000 4 F 0.000000 5 F 0.000000 6 F 0.000000 7 F 0.000000 8 I 0.000000 Sum of Mulliken atomic spin densities = 0.00000 Electronic spatial extent (au): = 1030.8292 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0012 Z= 0.0000 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -62.1176 YY= -62.1185 ZZ= -58.0422 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3582 YY= -1.3591 ZZ= 2.7172 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0054 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.4707 YYYY= -366.4849 ZZZZ= -294.5776 XXXY= 0.0001 XXXZ= 0.0000 YYYX= 0.0001 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -122.1594 XXZZ= -100.2611 YYZZ= -100.2628 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.275163316860D+02 E-N=-3.814803949102D+03 KE= 1.048586284906D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 F(19) 0.00000 0.00000 0.00000 0.00000 2 F(19) 0.00000 0.00000 0.00000 0.00000 3 F(19) 0.00000 0.00000 0.00000 0.00000 4 F(19) 0.00000 0.00000 0.00000 0.00000 5 F(19) 0.00000 0.00000 0.00000 0.00000 6 F(19) 0.00000 0.00000 0.00000 0.00000 7 F(19) 0.00000 0.00000 0.00000 0.00000 8 I(127) 0.00000 0.00000 0.00000 0.00000 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 2 Atom 0.000000 0.000000 0.000000 3 Atom 0.000000 0.000000 0.000000 4 Atom 0.000000 0.000000 0.000000 5 Atom 0.000000 0.000000 0.000000 6 Atom 0.000000 0.000000 0.000000 7 Atom 0.000000 0.000000 0.000000 8 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 1 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 2 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 3 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 4 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 5 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 6 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 7 F(19) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000 8 I(127) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000 Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Wed Oct 26 18:04:10 2011, MaxMem= 33554432 cpu: 0.0 (Enter C:\G09W\l9999.exe) 1|1|UNPC-CHWS-119|FOpt|UB3LYP|Gen|F7I1|SM6909|26-Oct-2011|0||#p opt ub 3lyp/gen nosymm geom=connectivity pseudo=read||IF7 first optimization| |0,1|F,-0.0000016098,2.0054098009,0.0000042356|F,1.9070249646,0.619570 9996,-0.0000028003|F,0.0000008012,-0.0001854169,1.9688946538|F,1.17862 71878,-1.6221288915,0.0000005452|F,-1.1786277465,-1.622129314,0.000000 5143|F,0.0000014243,-0.0001872329,-1.9688949283|F,-1.907024849,0.61957 24394,-0.0000021011|I,-0.0000001726,0.0000776155,-0.0000001193||Versio n=IA32W-G09RevB.01|HF=-709.6275513|S2=0.|S2-1=0.|S2A=0.|RMSD=5.744e-00 9|RMSF=8.741e-006|Dipole=-0.000001,0.0004581,-0.0000006|Quadrupole=-1. 0097658,-1.0104244,2.0201902,0.000003,0.0000021,-0.000006|PG=C01 [X(F7 I1)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 28.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 26 18:04:10 2011.