Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385834/Gau-868768.inp" -scrdir="/scratch/webmo-1704971/385834/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 868769. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------- F4 F2 dimer cross with empirical dispersion ------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 F F 1 B1 F 1 B2 2 A1 F 3 B3 1 A2 2 D1 0 Variables: B1 3.28052 B2 1.41027 B3 3.28052 A1 81.34856 A2 81.34856 D1 23.93923 Add virtual bond connecting atoms F2 and F1 Dist= 6.20D+00. Add virtual bond connecting atoms F2 and F3 Dist= 6.37D+00. Add virtual bond connecting atoms F4 and F1 Dist= 6.37D+00. Add virtual bond connecting atoms F4 and F3 Dist= 6.20D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.2805 estimate D2E/DX2 ! ! R2 R(1,3) 1.4103 estimate D2E/DX2 ! ! R3 R(1,4) 3.3703 estimate D2E/DX2 ! ! R4 R(2,3) 3.3703 estimate D2E/DX2 ! ! R5 R(2,4) 1.4103 estimate D2E/DX2 ! ! R6 R(3,4) 3.2805 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 23.9392 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 3.280520 3 9 0 1.394223 0.000000 0.212137 4 9 0 0.460488 -1.315982 3.068383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.280520 0.000000 3 F 1.410270 3.370286 0.000000 4 F 3.370286 1.410270 3.280520 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.586339 0.568538 0.417109 2 9 0 1.586339 0.568538 -0.417109 3 9 0 -1.586339 -0.568538 -0.417109 4 9 0 1.586339 -0.568538 0.417109 --------------------------------------------------------------------- Rotational constants (GHZ): 13.3750603 2.4718083 2.3418898 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.3555374248 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.3544983472 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.35D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B2) (B1) (B3) (A) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (B2) (A) (B3) (B1) Virtual (B2) (B1) (A) (B3) (B2) (B1) (B1) (A) (B2) (A) (B3) (A) (B2) (B3) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B1) (B3) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B3) (B2) (B1) (B3) (A) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157303683 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0026 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (B2) (A) (B3) (B1) Virtual (B2) (B1) (A) (B3) (B2) (B1) (B1) (A) (B2) (A) (B3) (A) (B2) (B3) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B1) (B3) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.79804 -24.79804 -24.79800 -24.79800 -1.36159 Alpha occ. eigenvalues -- -1.36070 -1.12043 -1.12015 -0.61644 -0.61618 Alpha occ. eigenvalues -- -0.55786 -0.55251 -0.55205 -0.54659 -0.42504 Alpha occ. eigenvalues -- -0.42444 -0.42351 -0.42280 Alpha virt. eigenvalues -- -0.16905 -0.16851 0.07849 0.12523 0.13509 Alpha virt. eigenvalues -- 0.14275 0.19174 0.19455 0.20238 0.23266 Alpha virt. eigenvalues -- 0.23760 0.26377 0.28019 0.28732 0.30480 Alpha virt. eigenvalues -- 0.36977 0.42136 0.42497 1.13167 1.15824 Alpha virt. eigenvalues -- 1.16146 1.19043 1.20699 1.22677 1.28620 Alpha virt. eigenvalues -- 1.29030 1.30326 1.30347 1.31257 1.31369 Alpha virt. eigenvalues -- 1.59378 1.59942 1.65789 1.65954 1.66222 Alpha virt. eigenvalues -- 1.67795 1.79695 1.81087 1.85044 1.88869 Alpha virt. eigenvalues -- 1.89743 1.91155 2.03379 2.03409 2.04785 Alpha virt. eigenvalues -- 2.04828 2.04869 2.05088 2.52188 2.52467 Alpha virt. eigenvalues -- 2.52515 2.52827 3.36784 3.37849 6.05419 Alpha virt. eigenvalues -- 6.05819 6.14705 6.15199 6.15514 6.19944 Alpha virt. eigenvalues -- 6.21257 6.21542 6.21555 6.22435 6.49357 Alpha virt. eigenvalues -- 6.49906 8.82402 8.82428 8.82431 8.82523 Alpha virt. eigenvalues -- 8.88310 8.88611 8.88788 8.89881 9.01041 Alpha virt. eigenvalues -- 9.01060 9.01065 9.01143 9.27158 9.27285 Alpha virt. eigenvalues -- 9.27349 9.27523 9.36537 9.36619 9.69960 Alpha virt. eigenvalues -- 9.70537 66.58965 66.61236 66.68802 66.69304 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.900202 0.003256 0.094358 0.002184 2 F 0.003256 8.900202 0.002184 0.094358 3 F 0.094358 0.002184 8.900202 0.003256 4 F 0.002184 0.094358 0.003256 8.900202 Mulliken charges: 1 1 F -0.000000 2 F -0.000000 3 F -0.000000 4 F -0.000000 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.000000 2 F -0.000000 3 F -0.000000 4 F -0.000000 Electronic spatial extent (au): = 429.6821 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= -19.5060 YY= -18.3957 ZZ= -18.9227 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5645 YY= 0.5458 ZZ= 0.0188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -1.3288 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.8026 YYYY= -45.6662 ZZZZ= -31.2602 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -56.6142 XXZZ= -55.0290 YYZZ= -11.4205 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.123544983472D+02 E-N=-1.178503888039D+03 KE= 3.981409934719D+02 Symmetry A KE= 1.018878972041D+02 Symmetry B1 KE= 9.703754097371D+01 Symmetry B2 KE= 9.697772203941D+01 Symmetry B3 KE= 1.022378332547D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.007494709 -0.000015152 0.001109527 2 9 0.002489677 -0.007069116 -0.001109527 3 9 -0.007486860 0.000026214 -0.001161112 4 9 -0.002497526 0.007058054 0.001161112 ------------------------------------------------------------------- Cartesian Forces: Max 0.007494709 RMS 0.004374241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007545052 RMS 0.004014276 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01296 R2 0.00000 0.43960 R3 0.00000 0.00000 0.01175 R4 0.00000 0.00000 0.00000 0.01175 R5 0.00000 0.00000 0.00000 0.00000 0.43960 R6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 R6 D1 R6 0.01296 D1 0.00000 0.00630 ITU= 0 Eigenvalues --- 0.01154 0.01175 0.01286 0.01296 0.42724 Eigenvalues --- 0.43960 RFO step: Lambda=-2.61825634D-04 EMin= 1.15384320D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00885237 RMS(Int)= 0.00003307 Iteration 2 RMS(Cart)= 0.00004162 RMS(Int)= 0.00000591 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000591 ClnCor: largest displacement from symmetrization is 2.83D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.19928 0.00020 0.00000 0.00501 0.00502 6.20430 R2 2.66502 -0.00755 0.00000 -0.01722 -0.01722 2.64780 R3 6.36892 -0.00023 0.00000 -0.00334 -0.00334 6.36557 R4 6.36892 -0.00023 0.00000 -0.00334 -0.00334 6.36557 R5 2.66502 -0.00734 0.00000 -0.01722 -0.01722 2.64780 R6 6.19928 0.00020 0.00000 0.00501 0.00502 6.20430 D1 0.41782 -0.00135 0.00000 -0.00148 -0.00150 0.41632 Item Value Threshold Converged? Maximum Force 0.007545 0.000450 NO RMS Force 0.004014 0.000300 NO Maximum Displacement 0.010293 0.001800 NO RMS Displacement 0.008889 0.001200 NO Predicted change in Energy=-1.310222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.004823 -0.003701 -0.001327 2 9 0 0.005086 -0.003330 3.281847 3 9 0 1.389761 0.004209 0.211094 4 9 0 0.455041 -1.313161 3.069426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.283174 0.000000 3 F 1.401156 3.368517 0.000000 4 F 3.368517 1.401156 3.283174 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.587565 0.562463 0.417667 2 9 0 1.587565 0.562463 -0.417667 3 9 0 -1.587565 -0.562463 -0.417667 4 9 0 1.587565 -0.562463 0.417667 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5496144 2.4678136 2.3443510 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.7431488704 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.7421102072 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (B2) (A) (B3) (B1) Virtual (B2) (B1) (A) (B3) (B2) (B1) (B1) (A) (B2) (A) (B3) (A) (B2) (B3) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B1) (B3) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157457524 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.001235267 -0.000009433 0.000161836 2 9 0.000416892 -0.001162831 -0.000161836 3 9 -0.001228410 0.000019098 -0.000206905 4 9 -0.000423749 0.001153167 0.000206905 ------------------------------------------------------------------- Cartesian Forces: Max 0.001235267 RMS 0.000719297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001239695 RMS 0.000661482 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.54D-04 DEPred=-1.31D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7543D-02 Trust test= 1.17D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01301 R2 -0.00144 0.40288 R3 -0.00007 0.00337 0.01186 R4 -0.00007 0.00337 0.00011 0.01186 R5 -0.00135 -0.04178 0.00325 0.00325 0.39291 R6 0.00004 -0.00144 -0.00007 -0.00007 -0.00135 D1 -0.00060 0.03297 0.00082 0.00082 0.03205 R6 D1 R6 0.01301 D1 -0.00060 0.01236 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01152 0.01175 0.01281 0.01296 0.36196 Eigenvalues --- 0.43537 RFO step: Lambda=-6.46265697D-07 EMin= 1.15229190D-02 Quartic linear search produced a step of 0.19424. Iteration 1 RMS(Cart)= 0.00779910 RMS(Int)= 0.00004590 Iteration 2 RMS(Cart)= 0.00002803 RMS(Int)= 0.00001929 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001929 ClnCor: largest displacement from symmetrization is 2.75D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.20430 0.00008 0.00097 0.00410 0.00508 6.20938 R2 2.64780 -0.00124 -0.00335 0.00001 -0.00334 2.64446 R3 6.36557 -0.00007 -0.00065 -0.00289 -0.00355 6.36203 R4 6.36557 -0.00007 -0.00065 -0.00289 -0.00355 6.36203 R5 2.64780 -0.00121 -0.00335 0.00000 -0.00334 2.64446 R6 6.20430 0.00008 0.00097 0.00410 0.00508 6.20938 D1 0.41632 -0.00020 -0.00029 0.00156 0.00122 0.41754 Item Value Threshold Converged? Maximum Force 0.001240 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.010161 0.001800 NO RMS Displacement 0.007807 0.001200 NO Predicted change in Energy=-4.836368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.005973 -0.008873 -0.002667 2 9 0 0.010348 -0.002707 3.283187 3 9 0 1.388727 0.009544 0.211674 4 9 0 0.449664 -1.313947 3.068845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.285862 0.000000 3 F 1.399389 3.366640 0.000000 4 F 3.366640 1.399389 3.285862 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.587957 0.558532 0.421443 2 9 0 1.587957 0.558532 -0.421443 3 9 0 -1.587957 -0.558532 -0.421443 4 9 0 1.587957 -0.558532 0.421443 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5838505 2.4637767 2.3469653 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.8132173635 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.8121789847 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.22D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (B2) (A) (B3) (B1) Virtual (B2) (B1) (A) (B3) (B2) (B1) (B1) (A) (B2) (A) (B3) (A) (B2) (B3) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B3) (B1) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157462583 A.U. after 6 cycles NFock= 6 Conv=0.42D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000019712 -0.000017938 -0.000030113 2 9 0.000010421 0.000024530 0.000030113 3 9 0.000026334 0.000027272 -0.000013412 4 9 -0.000017044 -0.000033864 0.000013412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033864 RMS 0.000023217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064909 RMS 0.000044238 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.06D-06 DEPred=-4.84D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 5.0454D-01 3.0083D-02 Trust test= 1.05D+00 RLast= 1.00D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.01250 R2 0.00601 0.42961 R3 0.00036 -0.00131 0.01152 R4 0.00036 -0.00131 -0.00024 0.01152 R5 0.00589 -0.01569 -0.00130 -0.00130 0.41838 R6 -0.00047 0.00601 0.00036 0.00036 0.00589 D1 0.00072 0.03831 -0.00000 -0.00000 0.03726 R6 D1 R6 0.01250 D1 0.00072 0.01341 ITU= 1 1 0 Eigenvalues --- 0.01020 0.01175 0.01229 0.01296 0.41404 Eigenvalues --- 0.43668 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.17522607D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.95610 -0.95610 Iteration 1 RMS(Cart)= 0.00956794 RMS(Int)= 0.00007933 Iteration 2 RMS(Cart)= 0.00004352 RMS(Int)= 0.00004663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004663 ClnCor: largest displacement from symmetrization is 7.06D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.20938 0.00006 0.00486 0.00111 0.00598 6.21536 R2 2.64446 0.00003 -0.00319 0.00285 -0.00034 2.64413 R3 6.36203 -0.00004 -0.00339 -0.00093 -0.00433 6.35769 R4 6.36203 -0.00004 -0.00339 -0.00093 -0.00433 6.35769 R5 2.64446 0.00002 -0.00319 0.00285 -0.00034 2.64413 R6 6.20938 0.00006 0.00486 0.00111 0.00598 6.21536 D1 0.41754 0.00003 0.00116 0.00099 0.00203 0.41956 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.012452 0.001800 NO RMS Displacement 0.009563 0.001200 NO Predicted change in Energy=-5.863820D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.006423 -0.015367 -0.004229 2 9 0 0.016626 -0.000988 3.284749 3 9 0 1.388344 0.016133 0.212791 4 9 0 0.443318 -1.315761 3.067729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.289026 0.000000 3 F 1.399212 3.364347 0.000000 4 F 3.364347 1.399212 3.289026 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.588188 0.554407 0.426710 2 9 0 1.588188 0.554407 -0.426710 3 9 0 -1.588188 -0.554407 -0.426710 4 9 0 1.588188 -0.554407 0.426710 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5872986 2.4590400 2.3501659 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.8132573369 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.8122192426 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.22D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (B2) (A) (B3) (B1) Virtual (B2) (B1) (A) (B3) (B2) (B1) (B1) (A) (B2) (A) (B3) (A) (B2) (B3) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B3) (B1) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B3) (B2) (A) (B1) (B3) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157463739 A.U. after 6 cycles NFock= 6 Conv=0.49D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000147070 -0.000022023 -0.000050156 2 9 -0.000027788 0.000146090 0.000050156 3 9 0.000153632 0.000031271 0.000007026 4 9 0.000021226 -0.000155339 -0.000007026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155339 RMS 0.000090609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154007 RMS 0.000092182 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.16D-06 DEPred=-5.86D-07 R= 1.97D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1941D-02 Trust test= 1.97D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00878 R2 0.00656 0.88574 R3 0.00282 0.00040 0.00990 R4 0.00282 0.00040 -0.00186 0.00990 R5 0.00639 0.42825 0.00039 0.00039 0.85044 R6 -0.00418 0.00656 0.00282 0.00282 0.00639 D1 0.00044 0.11705 0.00054 0.00054 0.11389 R6 D1 R6 0.00878 D1 0.00044 0.02697 ITU= 1 1 1 0 Eigenvalues --- 0.00013 0.01175 0.01214 0.01296 0.43467 Eigenvalues --- 1.31744 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-6.31212682D-05. DIIS inversion failure, remove point 3. Use linear search instead of GDIIS. RFO step: Lambda=-6.98159698D-07 EMin= 1.26969339D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07040831 RMS(Int)= 0.00387676 Iteration 2 RMS(Cart)= 0.00249013 RMS(Int)= 0.00167931 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00167931 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167931 ClnCor: largest displacement from symmetrization is 3.41D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.21536 0.00007 0.01196 0.03300 0.04500 6.26036 R2 2.64413 0.00015 -0.00067 -0.00097 -0.00160 2.64253 R3 6.35769 -0.00004 -0.00867 -0.02380 -0.03282 6.32488 R4 6.35769 -0.00004 -0.00867 -0.02380 -0.03282 6.32488 R5 2.64413 0.00015 -0.00067 -0.00097 -0.00160 2.64253 R6 6.21536 0.00007 0.01196 0.03300 0.04500 6.26036 D1 0.41956 0.00005 0.00405 0.01089 0.01047 0.43004 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.092443 0.001800 NO RMS Displacement 0.071122 0.001200 NO Predicted change in Energy=-8.078157D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.011518 -0.063583 -0.015544 2 9 0 0.063820 0.010129 3.296063 3 9 0 1.383747 0.065052 0.220832 4 9 0 0.395627 -1.327579 3.059688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.312840 0.000000 3 F 1.398368 3.346980 0.000000 4 F 3.346980 1.398368 3.312840 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.589880 0.522350 0.464767 2 9 0 1.589880 0.522350 -0.464767 3 9 0 -1.589880 -0.522350 -0.464767 4 9 0 1.589880 -0.522350 0.464767 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6037123 2.4238135 2.3746190 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.7951076157 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.7940715513 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.22D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (B2) (A) (B3) (B1) Virtual (B2) (B1) (A) (B3) (B2) (B1) (B1) (A) (B2) (A) (B3) (A) (B2) (B3) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B3) (B1) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (A) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B2) (A) (B3) (B1) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157470779 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000747536 -0.000081725 -0.000154090 2 9 -0.000169760 0.000732578 0.000154090 3 9 0.000754032 0.000090881 0.000111394 4 9 0.000163264 -0.000741734 -0.000111394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000754032 RMS 0.000443183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762829 RMS 0.000406216 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.04D-06 DEPred=-8.08D-06 R= 8.71D-01 TightC=F SS= 1.41D+00 RLast= 7.95D-02 DXNew= 5.0454D-01 2.3848D-01 Trust test= 8.71D-01 RLast= 7.95D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00875 R2 -0.00135 0.35797 R3 0.00277 0.00321 0.00998 R4 0.00277 0.00321 -0.00177 0.00998 R5 -0.00132 -0.08501 0.00314 0.00314 0.35130 R6 -0.00422 -0.00135 0.00277 0.00277 -0.00132 D1 -0.00075 0.01521 0.00078 0.00078 0.01483 R6 D1 R6 0.00875 D1 -0.00075 0.00755 ITU= 1 1 1 1 0 Eigenvalues --- 0.00028 0.01175 0.01214 0.01296 0.27094 Eigenvalues --- 0.43460 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-3.40684189D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.21493576 RMS(Int)= 0.04187432 Iteration 2 RMS(Cart)= 0.05017154 RMS(Int)= 0.02464276 Iteration 3 RMS(Cart)= 0.00367045 RMS(Int)= 0.02456354 Iteration 4 RMS(Cart)= 0.00033701 RMS(Int)= 0.02456319 Iteration 5 RMS(Cart)= 0.00003341 RMS(Int)= 0.02456319 Iteration 6 RMS(Cart)= 0.00000331 RMS(Int)= 0.02456319 Iteration 7 RMS(Cart)= 0.00000033 RMS(Int)= 0.02456319 ClnCor: largest displacement from symmetrization is 4.53D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.26036 0.00005 0.07926 0.09175 0.15900 6.41936 R2 2.64253 0.00076 -0.00281 0.00809 0.00725 2.64978 R3 6.32488 -0.00002 -0.05780 -0.06758 -0.11767 6.20720 R4 6.32488 -0.00002 -0.05780 -0.06758 -0.11767 6.20720 R5 2.64253 0.00074 -0.00281 0.00815 0.00725 2.64978 R6 6.26036 0.00005 0.07926 0.09175 0.15900 6.41936 D1 0.43004 0.00014 0.01844 0.01470 -0.02928 0.40076 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000406 0.000300 NO Maximum Displacement 0.330433 0.001800 NO RMS Displacement 0.253489 0.001200 NO Predicted change in Energy=-1.606720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.054371 -0.232118 -0.050881 2 9 0 0.237050 0.025345 3.331400 3 9 0 1.342521 0.235880 0.245476 4 9 0 0.220769 -1.345089 3.035044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.396982 0.000000 3 F 1.402206 3.284711 0.000000 4 F 3.284711 1.402206 3.396982 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.595409 0.582703 -0.389875 2 9 0 1.595409 -0.582703 -0.389875 3 9 0 -1.595409 -0.582703 0.389875 4 9 0 1.595409 0.582703 0.389875 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5293410 2.4655049 2.3052271 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.4718923700 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.4708619762 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.22D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.707107 0.707107 -0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) Virtual (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (B3) (A) (B1) (B3) (B2) (B3) (B2) (B1) (B3) (B2) (B1) (B1) (B2) (A) (A) (A) (B2) (B3) (B1) (B3) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (A) (B2) (B1) (B3) (A) (B1) (B3) (B2) (A) (B3) (B1) (A) (B3) (B2) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (B2) (A) (B1) (B3) (A) (B1) (B2) (B3) (A) (B1) (B3) (B2) (B1) (A) (B3) (B2) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) ExpMin= 1.08D-01 ExpMax= 1.14D+04 ExpMxC= 1.72D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157447980 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.001828740 0.000678619 0.000405683 2 9 -0.000036534 -0.001950251 -0.000405683 3 9 -0.001823591 -0.000671361 -0.000439528 4 9 0.000031384 0.001942993 0.000439528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001950251 RMS 0.001150274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001980063 RMS 0.001055032 Search for a local minimum. Step number 6 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 6 5 DE= 2.28D-05 DEPred=-1.61D-06 R=-1.42D+01 Trust test=-1.42D+01 RLast= 2.81D-01 DXMaxT set to 1.50D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00884 R2 0.00204 0.44841 R3 0.00270 0.00050 0.01003 R4 0.00270 0.00050 -0.00173 0.01003 R5 0.00198 0.00290 0.00050 0.00050 0.43675 R6 -0.00413 0.00204 0.00270 0.00270 0.00198 D1 0.00049 0.03626 -0.00024 -0.00024 0.03527 R6 D1 R6 0.00884 D1 0.00049 0.00811 ITU= -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00068 0.01175 0.01216 0.01296 0.43266 Eigenvalues --- 0.45372 RFO step: Lambda=-1.00269990D-07 EMin= 6.81692946D-04 Quartic linear search produced a step of -0.75742. Iteration 1 RMS(Cart)= 0.17839488 RMS(Int)= 0.02462349 Iteration 2 RMS(Cart)= 0.02643791 RMS(Int)= 0.00297299 Iteration 3 RMS(Cart)= 0.00056738 RMS(Int)= 0.00294433 Iteration 4 RMS(Cart)= 0.00000556 RMS(Int)= 0.00294433 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00294433 ClnCor: largest displacement from symmetrization is 7.97D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.41936 -0.00008 -0.12043 -0.00285 -0.12292 6.29644 R2 2.64978 -0.00198 -0.00549 0.00007 -0.00548 2.64431 R3 6.20720 0.00009 0.08913 0.00347 0.09278 6.29998 R4 6.20720 0.00009 0.08913 0.00347 0.09278 6.29998 R5 2.64978 -0.00193 -0.00549 0.00007 -0.00548 2.64431 R6 6.41936 -0.00008 -0.12043 -0.00285 -0.12292 6.29644 D1 0.40076 -0.00036 0.02218 0.00197 0.03202 0.43278 Item Value Threshold Converged? Maximum Force 0.001980 0.000450 NO RMS Force 0.001055 0.000300 NO Maximum Displacement 0.259878 0.001800 NO RMS Displacement 0.198781 0.001200 NO Predicted change in Energy=-3.077441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017085 -0.100747 -0.024138 2 9 0 0.100737 0.017149 3.304658 3 9 0 1.378599 0.102806 0.226673 4 9 0 0.358291 -1.335190 3.053847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.331933 0.000000 3 F 1.399307 3.333806 0.000000 4 F 3.333806 1.399307 3.331933 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.591304 0.496304 0.493150 2 9 0 1.591304 0.496304 -0.493150 3 9 0 -1.591304 -0.496304 -0.493150 4 9 0 1.591304 -0.496304 0.493150 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5854519 2.3961149 2.3934236 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.7068816359 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.7058472909 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.23D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. B after Tr= -0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 -0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B1) (B2) (A) (B3) (B3) (A) (B2) (B1) (B3) (A) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) Virtual (B1) (B2) (A) (B3) (B3) (A) (B2) (B1) (B3) (A) (B2) (A) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (A) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (B1) (B3) (B3) (B3) (B3) (B3) (B3) (B3) (A) (B3) (B3) (B3) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. An orbital has undefined symmetry, so N**3 symmetry is turned off. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -399.157475070 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 -0.000077251 -0.000008515 -0.000035678 2 9 -0.000017478 0.000075728 0.000035678 3 9 0.000083540 0.000017379 -0.000005660 4 9 0.000011188 -0.000084592 0.000005660 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084592 RMS 0.000049373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078010 RMS 0.000042363 Search for a local minimum. Step number 7 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 DE= -4.29D-06 DEPred=-3.08D-07 R= 1.39D+01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 2.5227D-01 1.8631D-01 Trust test= 1.39D+01 RLast= 6.21D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00874 R2 -0.00018 0.37286 R3 0.00259 -0.00175 0.01004 R4 0.00259 -0.00175 -0.00171 0.01004 R5 -0.00018 -0.07096 -0.00170 -0.00170 0.36455 R6 -0.00422 -0.00018 0.00259 0.00259 -0.00018 D1 -0.00025 0.02727 -0.00057 -0.00057 0.02647 R6 D1 R6 0.00874 D1 -0.00025 0.00662 ITU= 1 -1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.01175 0.01194 0.01296 0.30253 Eigenvalues --- 0.43442 RFO step: Lambda=-4.28263916D-08 EMin= 8.95611432D-04 Quartic linear search produced a step of 0.10439. Iteration 1 RMS(Cart)= 0.00491285 RMS(Int)= 0.00010788 Iteration 2 RMS(Cart)= 0.00001238 RMS(Int)= 0.00010663 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010663 ClnCor: largest displacement from symmetrization is 2.22D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.29644 0.00001 0.00377 0.00040 0.00416 6.30060 R2 2.64431 0.00008 0.00019 0.00004 0.00023 2.64454 R3 6.29998 0.00001 -0.00260 0.00134 -0.00127 6.29871 R4 6.29998 0.00001 -0.00260 0.00134 -0.00127 6.29871 R5 2.64431 0.00008 0.00019 0.00004 0.00023 2.64454 R6 6.29644 0.00001 0.00377 0.00040 0.00416 6.30060 D1 0.43278 0.00001 0.00029 -0.00006 -0.00006 0.43272 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006419 0.001800 NO RMS Displacement 0.004918 0.001200 NO Predicted change in Energy=-7.109943D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.017699 -0.103984 -0.025139 2 9 0 0.103994 0.017638 3.305658 3 9 0 1.378099 0.106203 0.226925 4 9 0 0.354919 -1.335840 3.053595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.334134 0.000000 3 F 1.399429 3.333135 0.000000 4 F 3.333135 1.399429 3.334134 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.591691 0.495613 -0.493931 2 9 0 1.591691 -0.495613 -0.493931 3 9 0 -1.591691 -0.495613 0.493931 4 9 0 1.591691 0.495613 0.493931 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5830851 2.3943873 2.3929527 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.6897379948 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.6887040830 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) Virtual (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (B3) (A) (B3) (B1) (B2) (B3) (B2) (B1) (B3) (B2) (B1) (B1) (B2) (A) (A) (A) (B3) (B2) (B1) (B3) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157475156 A.U. after 6 cycles NFock= 6 Conv=0.20D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000007989 0.000005591 -0.000019229 2 9 -0.000002639 -0.000009387 0.000019229 3 9 -0.000001828 0.000003091 -0.000021259 4 9 -0.000003521 0.000000705 0.000021259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021259 RMS 0.000012448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012095 RMS 0.000009782 Search for a local minimum. Step number 8 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 6 5 7 8 DE= -8.54D-08 DEPred=-7.11D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 6.16D-03 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00760 R2 -0.00452 0.42963 R3 0.00135 -0.01265 0.00923 R4 0.00135 -0.01265 -0.00253 0.00923 R5 -0.00439 -0.01563 -0.01230 -0.01230 0.41847 R6 -0.00536 -0.00452 0.00135 0.00135 -0.00439 D1 -0.00091 0.03599 -0.00257 -0.00257 0.03496 R6 D1 R6 0.00760 D1 -0.00091 0.00779 ITU= 0 1 -1 1 1 1 1 0 Eigenvalues --- 0.00094 0.00627 0.01175 0.01296 0.41472 Eigenvalues --- 0.43596 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 RFO step: Lambda=-9.06491832D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.87674 -0.87674 Iteration 1 RMS(Cart)= 0.00340796 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000992 ClnCor: largest displacement from symmetrization is 2.31D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.30060 0.00001 0.00365 0.00049 0.00414 6.30474 R2 2.64454 -0.00001 0.00020 -0.00009 0.00011 2.64465 R3 6.29871 0.00001 -0.00111 0.00160 0.00049 6.29920 R4 6.29871 0.00001 -0.00111 0.00160 0.00049 6.29920 R5 2.64454 -0.00001 0.00020 -0.00009 0.00011 2.64465 R6 6.30060 0.00001 0.00365 0.00049 0.00414 6.30474 D1 0.43272 -0.00000 -0.00005 -0.00009 -0.00017 0.43255 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004461 0.001800 NO RMS Displacement 0.003411 0.001200 NO Predicted change in Energy=-4.531362D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.018189 -0.106081 -0.026170 2 9 0 0.106135 0.017869 3.306690 3 9 0 1.377796 0.108564 0.226729 4 9 0 0.352591 -1.336334 3.053791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.336323 0.000000 3 F 1.399487 3.333392 0.000000 4 F 3.333392 1.399487 3.336323 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.592325 0.497256 -0.492318 2 9 0 1.592325 -0.497256 -0.492318 3 9 0 -1.592325 -0.497256 0.492318 4 9 0 1.592325 0.497256 0.492318 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5819630 2.3940168 2.3898126 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.6683427029 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.6673094849 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) Virtual (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B3) (B1) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B1) (B3) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157475232 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000047960 0.000012732 -0.000010818 2 9 0.000003823 -0.000049474 0.000010818 3 9 -0.000042027 -0.000004369 -0.000028177 4 9 -0.000009757 0.000041112 0.000028177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049474 RMS 0.000029322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000050935 RMS 0.000028303 Search for a local minimum. Step number 9 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 6 5 7 8 9 DE= -7.59D-08 DEPred=-4.53D-08 R= 1.68D+00 Trust test= 1.68D+00 RLast= 5.90D-03 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00686 R2 -0.00102 0.56620 R3 -0.00006 -0.01569 0.00751 R4 -0.00006 -0.01569 -0.00424 0.00751 R5 -0.00100 0.11741 -0.01525 -0.01525 0.54807 R6 -0.00611 -0.00102 -0.00006 -0.00006 -0.00100 D1 -0.00010 0.05788 -0.00293 -0.00293 0.05628 R6 D1 R6 0.00686 D1 -0.00010 0.01112 ITU= 0 0 1 -1 1 1 1 1 Eigenvalues --- 0.00071 0.00190 0.01175 0.01296 0.43402 Eigenvalues --- 0.68600 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 RFO step: Lambda=-3.28465120D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 Iteration 1 RMS(Cart)= 0.00494662 RMS(Int)= 0.00001271 Iteration 2 RMS(Cart)= 0.00000780 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000991 ClnCor: largest displacement from symmetrization is 2.55D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.30474 0.00001 0.00828 0.00283 0.01110 6.31584 R2 2.64465 -0.00005 0.00022 0.00013 0.00035 2.64500 R3 6.29920 0.00001 0.00097 0.00640 0.00738 6.30658 R4 6.29920 0.00001 0.00097 0.00640 0.00738 6.30658 R5 2.64465 -0.00005 0.00022 0.00013 0.00035 2.64500 R6 6.30474 0.00001 0.00828 0.00283 0.01110 6.31584 D1 0.43255 -0.00001 -0.00034 -0.00029 -0.00065 0.43190 Item Value Threshold Converged? Maximum Force 0.000051 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.005469 0.001800 NO RMS Displacement 0.004951 0.001200 NO Predicted change in Energy=-1.642035D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.018914 -0.107844 -0.029064 2 9 0 0.108039 0.017766 3.309584 3 9 0 1.377818 0.111381 0.224710 4 9 0 0.349940 -1.337285 3.055810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.342199 0.000000 3 F 1.399672 3.337297 0.000000 4 F 3.337297 1.399672 3.342199 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.594865 0.498977 -0.490706 2 9 0 1.594865 -0.498977 -0.490706 3 9 0 -1.594865 -0.498977 0.490706 4 9 0 1.594865 0.498977 0.490706 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5783679 2.3884182 2.3814171 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.5849719834 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.5839415340 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) Virtual (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B1) (B3) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B1) (B3) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157475474 A.U. after 6 cycles NFock= 6 Conv=0.14D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000176007 0.000033926 0.000016580 2 9 0.000026110 -0.000177335 -0.000016580 3 9 -0.000171033 -0.000026915 -0.000049271 4 9 -0.000031084 0.000170325 0.000049271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177335 RMS 0.000103930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000182628 RMS 0.000097335 Search for a local minimum. Step number 10 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 6 5 7 8 9 10 DE= -2.43D-07 DEPred=-1.64D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.89D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00676 R2 0.00115 0.61702 R3 -0.00014 -0.00855 0.00639 R4 -0.00014 -0.00855 -0.00536 0.00639 R5 0.00111 0.16694 -0.00831 -0.00831 0.59634 R6 -0.00620 0.00115 -0.00014 -0.00014 0.00111 D1 0.00040 0.06501 -0.00163 -0.00163 0.06324 R6 D1 R6 0.00676 D1 0.00040 0.01199 ITU= 0 0 0 1 -1 1 1 1 Eigenvalues --- 0.00036 0.00084 0.01175 0.01296 0.43407 Eigenvalues --- 0.78496 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 RFO step: Lambda=-5.79749301D-07. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.58296 -2.00000 1.41704 0.00000 Iteration 1 RMS(Cart)= 0.00809037 RMS(Int)= 0.00001499 Iteration 2 RMS(Cart)= 0.00001455 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 ClnCor: largest displacement from symmetrization is 1.65D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.31584 0.00000 0.00061 0.01501 0.01562 6.33146 R2 2.64500 -0.00018 0.00005 0.00015 0.00020 2.64520 R3 6.30658 0.00001 0.00361 0.01645 0.02006 6.32664 R4 6.30658 0.00001 0.00361 0.01645 0.02006 6.32664 R5 2.64500 -0.00018 0.00005 0.00015 0.00020 2.64520 R6 6.31584 0.00000 0.00061 0.01501 0.01562 6.33146 D1 0.43190 -0.00003 -0.00014 -0.00110 -0.00122 0.43069 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.009937 0.001800 NO RMS Displacement 0.008098 0.001200 NO Predicted change in Energy=-2.855355D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019065 -0.104129 -0.033343 2 9 0 0.104582 0.016396 3.313863 3 9 0 1.379118 0.109711 0.219451 4 9 0 0.351945 -1.337960 3.061069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.350466 0.000000 3 F 1.399777 3.347914 0.000000 4 F 3.347914 1.399777 3.350466 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.599796 0.497050 -0.492732 2 9 0 1.599796 -0.497050 -0.492732 3 9 0 -1.599796 -0.497050 0.492732 4 9 0 1.599796 0.497050 0.492732 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5763311 2.3732932 2.3696794 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.4356240358 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.4345989142 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) Virtual (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B1) (B3) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B3) (B1) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B2) (B3) (B1) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157475929 A.U. after 6 cycles NFock= 6 Conv=0.19D-08 -V/T= 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000247273 0.000041964 0.000036463 2 9 0.000042061 -0.000247256 -0.000036463 3 9 -0.000244381 -0.000037889 -0.000055468 4 9 -0.000044952 0.000243181 0.000055468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000247273 RMS 0.000146326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000255062 RMS 0.000135576 Search for a local minimum. Step number 11 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 5 7 8 9 10 11 DE= -4.54D-07 DEPred=-2.86D-07 R= 1.59D+00 Trust test= 1.59D+00 RLast= 3.60D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00670 R2 0.00036 0.58885 R3 -0.00014 -0.00031 0.00615 R4 -0.00014 -0.00031 -0.00560 0.00615 R5 0.00034 0.13965 -0.00030 -0.00030 0.56991 R6 -0.00626 0.00036 -0.00014 -0.00014 0.00034 D1 0.00032 0.05829 -0.00020 -0.00020 0.05671 R6 D1 R6 0.00670 D1 0.00032 0.01041 ITU= 0 0 0 0 1 -1 1 1 Eigenvalues --- 0.00020 0.00078 0.01175 0.01296 0.43407 Eigenvalues --- 0.72854 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 RFO step: Lambda=-5.62942140D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 2.09480 -1.01671 -0.07808 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00902122 RMS(Int)= 0.00001482 Iteration 2 RMS(Cart)= 0.00001694 RMS(Int)= 0.00000670 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000670 ClnCor: largest displacement from symmetrization is 9.42D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.33146 0.00000 0.01797 0.00001 0.01798 6.34944 R2 2.64520 -0.00026 0.00024 -0.00047 -0.00022 2.64497 R3 6.32664 0.00001 0.02254 -0.00000 0.02254 6.34918 R4 6.32664 0.00001 0.02254 -0.00000 0.02254 6.34918 R5 2.64520 -0.00025 0.00024 -0.00047 -0.00022 2.64497 R6 6.33146 0.00000 0.01797 0.00001 0.01798 6.34944 D1 0.43069 -0.00004 -0.00138 -0.00008 -0.00148 0.42920 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.011274 0.001800 NO RMS Displacement 0.009029 0.001200 NO Predicted change in Energy=-2.815409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019421 -0.100163 -0.038252 2 9 0 0.100956 0.014751 3.318772 3 9 0 1.380417 0.108077 0.213485 4 9 0 0.353917 -1.338647 3.067035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.359979 0.000000 3 F 1.399660 3.359841 0.000000 4 F 3.359841 1.399660 3.359979 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.605418 0.494971 -0.494738 2 9 0 1.605418 -0.494971 -0.494738 3 9 0 -1.605418 -0.494971 0.494738 4 9 0 1.605418 0.494971 0.494738 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5786082 2.3564733 2.3562803 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.2774211453 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.2764020371 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) Virtual (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B1) (B3) (B2) (B3) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B1) (B3) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157476264 A.U. after 6 cycles NFock= 6 Conv=0.22D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000162439 0.000025066 0.000029330 2 9 0.000029991 -0.000161602 -0.000029330 3 9 -0.000162222 -0.000024761 -0.000030754 4 9 -0.000030208 0.000161296 0.000030754 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162439 RMS 0.000096393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166907 RMS 0.000088680 Search for a local minimum. Step number 12 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 5 7 8 9 10 11 12 DE= -3.36D-07 DEPred=-2.82D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 4.08D-02 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00677 R2 -0.00037 0.44253 R3 -0.00020 0.00156 0.00622 R4 -0.00020 0.00156 -0.00554 0.00622 R5 -0.00037 -0.00277 0.00153 0.00153 0.43127 R6 -0.00619 -0.00037 -0.00020 -0.00020 -0.00037 D1 0.00013 0.03214 0.00005 0.00005 0.03126 R6 D1 R6 0.00677 D1 0.00013 0.00572 ITU= 0 0 0 0 0 1 -1 1 Eigenvalues --- 0.00022 0.00100 0.01175 0.01296 0.42970 Eigenvalues --- 0.44336 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 RFO step: Lambda=-1.30898507D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.08001 -0.08001 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00162373 RMS(Int)= 0.00000183 Iteration 2 RMS(Cart)= 0.00000124 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 ClnCor: largest displacement from symmetrization is 2.83D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.34944 -0.00000 0.00144 -0.00071 0.00073 6.35017 R2 2.64497 -0.00017 -0.00002 -0.00036 -0.00038 2.64459 R3 6.34918 0.00000 0.00180 0.00056 0.00236 6.35154 R4 6.34918 0.00000 0.00180 0.00056 0.00236 6.35154 R5 2.64497 -0.00016 -0.00002 -0.00037 -0.00038 2.64459 R6 6.34944 -0.00000 0.00144 -0.00071 0.00073 6.35017 D1 0.42920 -0.00003 -0.00012 -0.00006 -0.00018 0.42903 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002104 0.001800 NO RMS Displacement 0.001624 0.001200 NO Predicted change in Energy=-6.545554D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019398 -0.099050 -0.038482 2 9 0 0.099898 0.014405 3.319002 3 9 0 1.380573 0.107150 0.212845 4 9 0 0.354843 -1.338488 3.067675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.360365 0.000000 3 F 1.399457 3.361092 0.000000 4 F 3.361092 1.399457 3.360365 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.605869 0.495401 0.494164 2 9 0 1.605869 0.495401 -0.494164 3 9 0 -1.605869 -0.495401 -0.494164 4 9 0 1.605869 -0.495401 0.494164 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5825341 2.3557398 2.3547195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.2738514847 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.2728328362 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B1) (B2) (A) (B3) (B1) (B2) (A) (B3) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) Virtual (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (B3) (A) (B3) (B1) (B2) (B3) (B2) (B1) (B3) (B2) (B1) (B1) (B2) (A) (A) (A) (B3) (B2) (B1) (B3) (A) (B3) (B2) (B1) (B3) (A) (B2) (B1) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) (A) (B3) (A) (B1) (B2) (B3) (B1) (B2) (B3) (A) (B3) (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B2) (B1) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B1) (B2) (B3) (A) (B3) (B1) (B2) (A) (B3) (B2) (B1) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157476336 A.U. after 5 cycles NFock= 5 Conv=0.77D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000020338 0.000002719 0.000003735 2 9 0.000004151 -0.000020095 -0.000003735 3 9 -0.000020354 -0.000002742 -0.000003627 4 9 -0.000004135 0.000020118 0.000003627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020354 RMS 0.000012041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020814 RMS 0.000011078 Search for a local minimum. Step number 13 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 7 8 9 10 11 12 13 DE= -7.18D-08 DEPred=-6.55D-08 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.54D-03 DXMaxT set to 1.86D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00683 R2 0.00045 0.41075 R3 -0.00025 0.00059 0.00626 R4 -0.00025 0.00059 -0.00550 0.00626 R5 0.00043 -0.03383 0.00059 0.00059 0.40092 R6 -0.00613 0.00045 -0.00025 -0.00025 0.00043 D1 0.00032 0.03072 -0.00016 -0.00016 0.02986 R6 D1 R6 0.00683 D1 0.00032 0.00610 ITU= 0 0 0 0 0 0 1 -1 Eigenvalues --- 0.00023 0.00124 0.01175 0.01296 0.37648 Eigenvalues --- 0.43485 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 RFO step: Lambda=-2.06226276D-09. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=T Rises=F RFO-DIIS coefs: 0.15025 0.91387 -0.06413 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00117368 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 6.69D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.35017 0.00000 0.00053 0.00010 0.00064 6.35081 R2 2.64459 -0.00002 0.00031 -0.00036 -0.00005 2.64454 R3 6.35154 -0.00000 -0.00056 -0.00009 -0.00066 6.35089 R4 6.35154 -0.00000 -0.00056 -0.00009 -0.00066 6.35089 R5 2.64459 -0.00002 0.00031 -0.00036 -0.00005 2.64454 R6 6.35017 0.00000 0.00053 0.00010 0.00064 6.35081 D1 0.42903 -0.00000 0.00006 -0.00006 -0.00001 0.42902 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001514 0.001800 YES RMS Displacement 0.001174 0.001200 YES Predicted change in Energy=-2.293302D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.3604 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3995 -DE/DX = 0.0 ! ! R3 R(1,4) 3.3611 -DE/DX = 0.0 ! ! R4 R(2,3) 3.3611 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3995 -DE/DX = 0.0 ! ! R6 R(3,4) 3.3604 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 24.5814 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019398 -0.099050 -0.038482 2 9 0 0.099898 0.014405 3.319002 3 9 0 1.380573 0.107150 0.212845 4 9 0 0.354843 -1.338488 3.067675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.360365 0.000000 3 F 1.399457 3.361092 0.000000 4 F 3.361092 1.399457 3.360365 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.605869 0.495401 0.494164 2 9 0 1.605869 0.495401 -0.494164 3 9 0 -1.605869 -0.495401 -0.494164 4 9 0 1.605869 -0.495401 0.494164 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5825341 2.3557398 2.3547195 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) Virtual (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B3) (B1) (B2) (B3) (A) (B3) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B1) (B3) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.79745 -24.79745 -24.79741 -24.79741 -1.36684 Alpha occ. eigenvalues -- -1.36608 -1.11764 -1.11764 -0.61859 -0.61841 Alpha occ. eigenvalues -- -0.55956 -0.55442 -0.55442 -0.54920 -0.42277 Alpha occ. eigenvalues -- -0.42222 -0.42220 -0.42175 Alpha virt. eigenvalues -- -0.16168 -0.16167 0.07790 0.12493 0.13920 Alpha virt. eigenvalues -- 0.13927 0.19240 0.19640 0.19649 0.23361 Alpha virt. eigenvalues -- 0.23801 0.26032 0.28890 0.29042 0.29062 Alpha virt. eigenvalues -- 0.36844 0.42258 0.42263 1.13201 1.16025 Alpha virt. eigenvalues -- 1.16027 1.19694 1.19707 1.22940 1.28479 Alpha virt. eigenvalues -- 1.28834 1.30578 1.30594 1.30603 1.30969 Alpha virt. eigenvalues -- 1.59555 1.59723 1.65698 1.65700 1.66137 Alpha virt. eigenvalues -- 1.67412 1.80298 1.80309 1.84588 1.89002 Alpha virt. eigenvalues -- 1.89010 1.90443 2.05128 2.05159 2.05160 Alpha virt. eigenvalues -- 2.05165 2.05298 2.05389 2.53827 2.53850 Alpha virt. eigenvalues -- 2.53854 2.53858 3.37557 3.37565 6.03992 Alpha virt. eigenvalues -- 6.04531 6.14325 6.15160 6.15163 6.20024 Alpha virt. eigenvalues -- 6.21566 6.21586 6.21588 6.22220 6.53014 Alpha virt. eigenvalues -- 6.53019 8.83093 8.83096 8.83096 8.83200 Alpha virt. eigenvalues -- 8.88151 8.88529 8.88531 8.89573 9.01239 Alpha virt. eigenvalues -- 9.01254 9.01254 9.01255 9.27523 9.27567 Alpha virt. eigenvalues -- 9.27570 9.27586 9.39099 9.39270 9.69021 Alpha virt. eigenvalues -- 9.69026 66.59164 66.61554 66.68877 66.68882 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.904222 0.002620 0.090548 0.002610 2 F 0.002620 8.904222 0.002610 0.090548 3 F 0.090548 0.002610 8.904222 0.002620 4 F 0.002610 0.090548 0.002620 8.904222 Mulliken charges: 1 1 F 0.000000 2 F 0.000000 3 F 0.000000 4 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F 0.000000 3 F 0.000000 4 F 0.000000 Electronic spatial extent (au): = 436.7226 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= -19.4820 YY= -18.6706 ZZ= -18.6748 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5395 YY= 0.2719 ZZ= 0.2676 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -1.3574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.7550 YYYY= -38.3526 ZZZZ= -38.2343 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -56.9460 XXZZ= -56.9330 YYZZ= -11.0823 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.122728328362D+02 E-N=-1.178358740027D+03 KE= 3.981827856576D+02 Symmetry A KE= 1.019094778919D+02 Symmetry B1 KE= 9.701734550289D+01 Symmetry B2 KE= 9.701687701211D+01 Symmetry B3 KE= 1.022390852508D+02 B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: F F,1,B1 F,1,B2,2,A1 F,3,B3,1,A2,2,D1,0 Variables: B1=3.36036451 B2=1.39945728 B3=3.36036451 A1=78.01182905 A2=78.01182905 D1=24.58141978 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\F4\ESSELMAN\16-Jun-2026 \0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\F4 F2 d imer cross with empirical dispersion\\0,1\F,0.0193979223,-0.0990496585 ,-0.0384820261\F,0.0998979896,0.0144050651,3.3190017641\F,1.3805728959 ,0.1071501168,0.2128445194\F,0.3548426365,-1.3384877182,3.0676752186\\ Version=ES64L-G16RevC.01\State=1-A\HF=-399.1574763\RMSD=7.699e-09\RMSF =1.204e-05\Dipole=0.,0.,0.\Quadrupole=0.1880744,0.1742214,-0.3622958,- 0.0197946,0.0854007,0.1203615\PG=D02 [X(F4)]\\@ The archive entry for this job was punched. Democracy is the recurrent suspicion that more than half of the people are right more than half of the time. -- E. B. White Job cpu time: 0 days 0 hours 3 minutes 52.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 18.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 16:34:46 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" ------------------------------------------- F4 F2 dimer cross with empirical dispersion ------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,0.0193979223,-0.0990496585,-0.0384820261 F,0,0.0998979896,0.0144050651,3.3190017641 F,0,1.3805728959,0.1071501168,0.2128445194 F,0,0.3548426365,-1.3384877182,3.0676752186 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.3604 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3995 calculate D2E/DX2 analytically ! ! R3 R(1,4) 3.3611 calculate D2E/DX2 analytically ! ! R4 R(2,3) 3.3611 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3995 calculate D2E/DX2 analytically ! ! R6 R(3,4) 3.3604 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 24.5814 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.019398 -0.099050 -0.038482 2 9 0 0.099898 0.014405 3.319002 3 9 0 1.380573 0.107150 0.212845 4 9 0 0.354843 -1.338488 3.067675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.360365 0.000000 3 F 1.399457 3.361092 0.000000 4 F 3.361092 1.399457 3.360365 0.000000 Stoichiometry F4 Framework group D2[X(F4)] Deg. of freedom 3 Full point group D2 NOp 4 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -1.605869 0.495401 0.494164 2 9 0 1.605869 0.495401 -0.494164 3 9 0 -1.605869 -0.495401 -0.494164 4 9 0 1.605869 -0.495401 0.494164 --------------------------------------------------------------------- Rotational constants (GHZ): 13.5825341 2.3557398 2.3547195 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 29 symmetry adapted cartesian basis functions of A symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 29 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted cartesian basis functions of B3 symmetry. There are 27 symmetry adapted basis functions of A symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 27 symmetry adapted basis functions of B2 symmetry. There are 27 symmetry adapted basis functions of B3 symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 112.2738514847 Hartrees. NAtoms= 4 NActive= 4 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 112.2728328362 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.24D-03 NBF= 27 27 27 27 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 27 27 27 27 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385834/Gau-868769.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) Virtual (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B3) (B1) (B2) (B3) (A) (B3) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B1) (B3) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=32426657. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -399.157476336 A.U. after 1 cycles NFock= 1 Conv=0.85D-09 -V/T= 2.0024 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 108 NBasis= 108 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 108 NOA= 18 NOB= 18 NVA= 90 NVB= 90 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=32374512. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.70D-14 1.67D-08 XBig12= 1.07D+01 2.14D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.70D-14 1.67D-08 XBig12= 8.52D+00 8.33D-01. 6 vectors produced by pass 2 Test12= 2.70D-14 1.67D-08 XBig12= 5.41D-01 2.76D-01. 6 vectors produced by pass 3 Test12= 2.70D-14 1.67D-08 XBig12= 8.51D-03 2.70D-02. 6 vectors produced by pass 4 Test12= 2.70D-14 1.67D-08 XBig12= 2.15D-04 6.81D-03. 6 vectors produced by pass 5 Test12= 2.70D-14 1.67D-08 XBig12= 3.67D-06 5.47D-04. 5 vectors produced by pass 6 Test12= 2.70D-14 1.67D-08 XBig12= 3.46D-08 3.64D-05. 4 vectors produced by pass 7 Test12= 2.70D-14 1.67D-08 XBig12= 5.93D-10 5.66D-06. 2 vectors produced by pass 8 Test12= 2.70D-14 1.67D-08 XBig12= 4.65D-12 6.93D-07. 2 vectors produced by pass 9 Test12= 2.70D-14 1.67D-08 XBig12= 1.33D-14 2.69D-08. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 49 with 6 vectors. Isotropic polarizability for W= 0.000000 13.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B3) (A) (B2) (B1) (A) (B3) (B2) (B1) (A) (B3) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) Virtual (B2) (B1) (A) (B3) (B2) (B1) (A) (B1) (B2) (A) (B3) (A) (B3) (B2) (B1) (B3) (B1) (B2) (B3) (B1) (B2) (B2) (B1) (A) (A) (A) (B3) (B1) (B2) (B3) (A) (B3) (B1) (B2) (B3) (A) (B1) (B2) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B3) (A) (B2) (B1) (B3) (B2) (B1) (B3) (A) (B3) (B1) (B2) (A) (B3) (B1) (B2) (A) (B2) (B1) (A) (B1) (B2) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B2) (B1) (B3) (A) (B3) (B2) (B1) (A) (B3) (B1) (B2) The electronic state is 1-A. Alpha occ. eigenvalues -- -24.79745 -24.79745 -24.79741 -24.79741 -1.36684 Alpha occ. eigenvalues -- -1.36608 -1.11764 -1.11764 -0.61859 -0.61841 Alpha occ. eigenvalues -- -0.55956 -0.55442 -0.55442 -0.54920 -0.42277 Alpha occ. eigenvalues -- -0.42222 -0.42220 -0.42175 Alpha virt. eigenvalues -- -0.16168 -0.16167 0.07790 0.12493 0.13920 Alpha virt. eigenvalues -- 0.13927 0.19240 0.19640 0.19649 0.23361 Alpha virt. eigenvalues -- 0.23801 0.26032 0.28890 0.29042 0.29062 Alpha virt. eigenvalues -- 0.36844 0.42258 0.42263 1.13201 1.16025 Alpha virt. eigenvalues -- 1.16027 1.19694 1.19707 1.22940 1.28479 Alpha virt. eigenvalues -- 1.28834 1.30578 1.30594 1.30603 1.30969 Alpha virt. eigenvalues -- 1.59555 1.59723 1.65698 1.65700 1.66137 Alpha virt. eigenvalues -- 1.67412 1.80298 1.80309 1.84588 1.89002 Alpha virt. eigenvalues -- 1.89010 1.90443 2.05128 2.05159 2.05160 Alpha virt. eigenvalues -- 2.05165 2.05298 2.05389 2.53827 2.53850 Alpha virt. eigenvalues -- 2.53854 2.53858 3.37557 3.37565 6.03992 Alpha virt. eigenvalues -- 6.04531 6.14325 6.15160 6.15163 6.20024 Alpha virt. eigenvalues -- 6.21566 6.21586 6.21588 6.22220 6.53014 Alpha virt. eigenvalues -- 6.53019 8.83093 8.83096 8.83096 8.83200 Alpha virt. eigenvalues -- 8.88151 8.88529 8.88531 8.89573 9.01239 Alpha virt. eigenvalues -- 9.01254 9.01254 9.01255 9.27523 9.27567 Alpha virt. eigenvalues -- 9.27570 9.27586 9.39099 9.39270 9.69021 Alpha virt. eigenvalues -- 9.69026 66.59164 66.61554 66.68877 66.68882 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.904222 0.002620 0.090548 0.002610 2 F 0.002620 8.904222 0.002610 0.090548 3 F 0.090548 0.002610 8.904222 0.002620 4 F 0.002610 0.090548 0.002620 8.904222 Mulliken charges: 1 1 F 0.000000 2 F -0.000000 3 F 0.000000 4 F 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F 0.000000 2 F -0.000000 3 F 0.000000 4 F 0.000000 APT charges: 1 1 F -0.000000 2 F 0.000000 3 F 0.000000 4 F 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F -0.000000 2 F 0.000000 3 F 0.000000 4 F 0.000000 Electronic spatial extent (au): = 436.7226 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= -19.4820 YY= -18.6706 ZZ= -18.6748 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5395 YY= 0.2719 ZZ= 0.2676 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -1.3574 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.7551 YYYY= -38.3526 ZZZZ= -38.2343 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -56.9460 XXZZ= -56.9330 YYZZ= -11.0823 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.122728328362D+02 E-N=-1.178358738702D+03 KE= 3.981827847225D+02 Symmetry A KE= 1.019094775579D+02 Symmetry B1 KE= 9.701734536374D+01 Symmetry B2 KE= 9.701687687422D+01 Symmetry B3 KE= 1.022390849266D+02 Exact polarizability: 9.442 0.000 15.548 0.000 -0.000 15.515 Approx polarizability: 10.123 0.000 24.337 0.000 0.000 24.265 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0022 -0.0019 -0.0016 5.9197 5.9435 15.0242 Low frequencies --- 17.9233 35.4163 36.3348 Diagonal vibrational polarizability: 0.0001627 0.0360422 0.0358519 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B1 Frequencies -- 17.9233 35.4163 36.1744 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0036 0.0140 0.0146 IR Inten -- 0.0000 0.0000 0.0017 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 -0.35 0.35 0.50 0.00 -0.00 0.48 -0.15 0.00 2 9 -0.00 -0.35 -0.35 -0.50 0.00 0.00 0.48 0.15 -0.00 3 9 0.00 0.35 -0.35 0.50 -0.00 0.00 -0.48 -0.15 0.00 4 9 -0.00 0.35 0.35 -0.50 -0.00 -0.00 -0.48 0.15 -0.00 4 5 6 B2 B3 A Frequencies -- 36.1945 1030.9218 1031.1740 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0147 11.8965 11.9023 IR Inten -- 0.0018 0.0064 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.48 -0.00 -0.15 -0.00 0.35 0.35 0.00 0.35 0.35 2 9 -0.48 0.00 0.15 0.00 -0.35 0.35 -0.00 0.35 -0.35 3 9 -0.48 -0.00 -0.15 -0.00 -0.35 -0.35 0.00 -0.35 -0.35 4 9 0.48 0.00 0.15 0.00 0.35 -0.35 -0.00 -0.35 0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 9 and mass 18.99840 Atom 2 has atomic number 9 and mass 18.99840 Atom 3 has atomic number 9 and mass 18.99840 Atom 4 has atomic number 9 and mass 18.99840 Molecular mass: 75.99361 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 132.872201 766.103796 766.435763 X 1.000000 -0.000000 -0.000000 Y -0.000000 1.000000 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 0.65186 0.11306 0.11301 Rotational constants (GHZ): 13.58253 2.35574 2.35472 Zero-point vibrational energy 13086.0 (Joules/Mol) 3.12762 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.79 50.96 52.05 52.08 1483.27 (Kelvin) 1483.63 Zero-point correction= 0.004984 (Hartree/Particle) Thermal correction to Energy= 0.011380 Thermal correction to Enthalpy= 0.012324 Thermal correction to Gibbs Free Energy= -0.028269 Sum of electronic and zero-point Energies= -399.152492 Sum of electronic and thermal Energies= -399.146096 Sum of electronic and thermal Enthalpies= -399.145152 Sum of electronic and thermal Free Energies= -399.185746 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.141 14.583 85.437 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 23.104 Vibrational 5.364 8.622 23.433 Vibration 1 0.593 1.986 6.852 Vibration 2 0.594 1.982 5.500 Vibration 3 0.594 1.982 5.458 Vibration 4 0.594 1.982 5.457 Q Log10(Q) Ln(Q) Total Bot 0.100698D+14 13.003021 29.940563 Total V=0 0.197508D+16 15.295585 35.219386 Vib (Bot) 0.154710D+02 1.189517 2.738965 Vib (Bot) 1 0.115582D+02 1.062889 2.447392 Vib (Bot) 2 0.584400D+01 0.766710 1.765415 Vib (Bot) 3 0.572122D+01 0.757489 1.744182 Vib (Bot) 4 0.571804D+01 0.757247 1.743626 Vib (V=0) 0.303446D+04 3.482081 8.017788 Vib (V=0) 1 0.120690D+02 1.081670 2.490638 Vib (V=0) 2 0.636535D+01 0.803822 1.850869 Vib (V=0) 3 0.624303D+01 0.795395 1.831466 Vib (V=0) 4 0.623986D+01 0.795175 1.830957 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260387D+08 7.415620 17.075095 Rotational 0.249968D+05 4.397884 10.126503 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000020285 0.000002703 0.000003724 2 9 0.000004149 -0.000020040 -0.000003724 3 9 -0.000020302 -0.000002726 -0.000003616 4 9 -0.000004133 0.000020063 0.000003616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020302 RMS 0.000012009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020758 RMS 0.000011049 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.00061 R2 0.00000 0.38214 R3 -0.00025 0.00000 0.00061 R4 -0.00025 0.00000 0.00014 0.00061 R5 0.00097 -0.00079 0.00108 0.00108 0.36227 R6 0.00014 0.00000 -0.00025 -0.00025 0.00097 D1 0.00016 0.00272 0.00017 0.00017 0.05961 R6 D1 R6 0.00061 D1 0.00016 0.00983 ITU= 0 Eigenvalues --- 0.00025 0.00046 0.00046 0.00125 0.37208 Eigenvalues --- 0.38217 Angle between quadratic step and forces= 83.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00126851 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.03D-07 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 6.35017 0.00000 0.00000 0.00056 0.00056 6.35073 R2 2.64459 -0.00002 0.00000 -0.00005 -0.00005 2.64454 R3 6.35154 -0.00000 0.00000 -0.00084 -0.00084 6.35071 R4 6.35154 -0.00000 0.00000 -0.00084 -0.00084 6.35071 R5 2.64459 -0.00002 0.00000 -0.00005 -0.00005 2.64454 R6 6.35017 0.00000 0.00000 0.00056 0.00056 6.35073 D1 0.42903 -0.00000 0.00000 0.00000 0.00000 0.42903 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001645 0.001800 YES RMS Displacement 0.001269 0.001200 NO Predicted change in Energy=-2.354058D-09 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 3.3607 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3994 -DE/DX = 0.0 ! ! R3 R(1,4) 3.3606 -DE/DX = 0.0 ! ! R4 R(2,3) 3.3606 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3994 -DE/DX = 0.0 ! ! R6 R(3,4) 3.3607 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 24.5815 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.135019D+02 0.200077D+01 0.222615D+01 aniso 0.608988D+01 0.902427D+00 0.100409D+01 xx 0.154058D+02 0.228290D+01 0.254007D+01 yx -0.200999D+00 -0.297850D-01 -0.331403D-01 yy 0.152651D+02 0.226205D+01 0.251687D+01 zx 0.864312D+00 0.128078D+00 0.142506D+00 zy 0.121814D+01 0.180510D+00 0.200844D+00 zz 0.983471D+01 0.145735D+01 0.162152D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\F4\ESSELMAN\16-Jun-2026 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d, p) Freq\\F4 F2 dimer cross with empirical dispersion\\0,1\F,0.01939792 23,-0.0990496585,-0.0384820261\F,0.0998979896,0.0144050651,3.319001764 1\F,1.3805728959,0.1071501168,0.2128445194\F,0.3548426365,-1.338487718 2,3.0676752186\\Version=ES64L-G16RevC.01\State=1-A\HF=-399.1574763\RMS D=8.481e-10\RMSF=1.201e-05\ZeroPoint=0.0049842\Thermal=0.0113801\ETot= -399.1460962\HTot=-399.145152\GTot=-399.1857458\Dipole=0.,0.,0.\Dipole Deriv=-0.0010178,-0.0013165,0.0051893,0.0004009,0.0007312,0.00107,-0.0 040382,-0.0006429,0.0002865,0.0008259,0.001046,-0.000704,-0.0006714,-0 .0011124,0.0052515,0.0007269,-0.0040239,0.0002865,-0.0005461,0.00077,- 0.0055444,-0.0009488,0.0008326,-0.000818,0.0036827,0.0008951,-0.000286 5,0.000738,-0.0004995,0.0010591,0.0012193,-0.0004514,-0.0055034,-0.000 3715,0.0037717,-0.0002865\Polar=15.4057599,-0.2009991,15.2650929,0.864 312,1.2181391,9.8347088\Quadrupole=0.1880745,0.1742216,-0.3622961,-0.0 197945,0.0854008,0.1203616\PG=D02 [X(F4)]\NImag=0\\0.36155479,0.054765 48,0.00843155,0.06668167,0.00999930,0.01297701,0.00000269,0.00000287,- 0.00003652,0.01280657,-0.00010710,-0.00003378,0.00005062,-0.06726842,0 .35717977,0.00005984,-0.00001775,-0.00022589,-0.01258566,0.06624223,0. 01297701,-0.36152244,-0.05477736,-0.06661773,-0.00004488,0.00007937,0. 00002073,0.36157142,-0.05474119,-0.00838381,-0.01006229,0.00000557,-0. 00000411,-0.00002180,0.05477849,0.00843519,-0.06681191,-0.01009826,-0. 01254308,0.00008691,0.00010500,-0.00020804,0.06662857,0.00999297,0.012 95673,-0.00003504,0.00000901,-0.00002743,-0.01276438,0.06729615,0.0125 0509,-0.00000410,-0.00004287,0.00009643,0.01280352,0.00008281,-0.00001 395,0.00001237,0.06725998,-0.35714187,-0.06620267,-0.00008050,-0.00004 727,0.00000029,-0.06726229,0.35720309,0.00007040,0.00011671,-0.0002080 4,0.01253527,-0.06639784,-0.01254308,-0.00003158,0.00009112,-0.0002056 1,-0.01257409,0.06619002,0.01295673\\-0.00002029,-0.00000270,-0.000003 72,-0.00000415,0.00002004,0.00000372,0.00002030,0.00000273,0.00000362, 0.00000413,-0.00002006,-0.00000362\\\@ The archive entry for this job was punched. I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 0 minutes 56.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 16:34:50 2026.