Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385832/Gau-862811.inp" -scrdir="/scratch/webmo-1704971/385832/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 862812. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 C2 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 3.61694 B2 1.39934 B3 3.61694 A1 71.13366 A2 108.86634 D1 0. Add virtual bond connecting atoms F3 and F2 Dist= 6.48D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3993 estimate D2E/DX2 ! ! R2 R(2,3) 3.4303 estimate D2E/DX2 ! ! R3 R(2,4) 1.3993 estimate D2E/DX2 ! ! A1 A(3,2,4) 86.1596 estimate D2E/DX2 ! ! A2 A(1,3,2) 86.1596 estimate D2E/DX2 ! ! D1 D(4,2,3,1) 180.0 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 3.616942 3 9 0 1.324157 0.000000 0.452491 4 9 0 1.324157 0.000000 4.069434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.616942 0.000000 3 F 1.399336 3.430327 0.000000 4 F 4.279449 1.399336 3.616942 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 1.711312 -1.284458 -0.000000 2 9 0 -1.711312 -0.114878 0.000000 3 9 0 1.711312 0.114878 0.000000 4 9 0 -1.711312 1.284458 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4446760 1.9973722 1.7686436 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 107.4753544432 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 107.4744928055 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.08D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 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 (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157384795 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.79784 -24.79784 -24.79776 -24.79776 -1.36700 Alpha occ. eigenvalues -- -1.36675 -1.11800 -1.11798 -0.61898 -0.61885 Alpha occ. eigenvalues -- -0.55755 -0.55518 -0.55439 -0.55201 -0.42285 Alpha occ. eigenvalues -- -0.42266 -0.42255 -0.42229 Alpha virt. eigenvalues -- -0.16249 -0.16147 0.07736 0.12211 0.13408 Alpha virt. eigenvalues -- 0.15689 0.16505 0.18736 0.20299 0.23565 Alpha virt. eigenvalues -- 0.23581 0.24573 0.25976 0.27554 0.34842 Alpha virt. eigenvalues -- 0.35245 0.43126 0.43619 1.14683 1.15445 Alpha virt. eigenvalues -- 1.17051 1.17826 1.19828 1.20609 1.28142 Alpha virt. eigenvalues -- 1.28526 1.30758 1.30871 1.32412 1.35403 Alpha virt. eigenvalues -- 1.55133 1.62210 1.65328 1.65617 1.65836 Alpha virt. eigenvalues -- 1.67005 1.82585 1.82855 1.83014 1.83046 Alpha virt. eigenvalues -- 1.87281 1.87949 2.04989 2.05036 2.05046 Alpha virt. eigenvalues -- 2.05048 2.05482 2.05724 2.53750 2.53823 Alpha virt. eigenvalues -- 2.53823 2.54009 3.37276 3.38151 6.03794 Alpha virt. eigenvalues -- 6.05698 6.13385 6.15411 6.15455 6.17929 Alpha virt. eigenvalues -- 6.19861 6.21447 6.21799 6.24248 6.52582 Alpha virt. eigenvalues -- 6.54174 8.83036 8.83051 8.83079 8.83264 Alpha virt. eigenvalues -- 8.87796 8.87805 8.88025 8.88653 9.01179 Alpha virt. eigenvalues -- 9.01179 9.01266 9.01296 9.27488 9.27511 Alpha virt. eigenvalues -- 9.27521 9.27609 9.39002 9.39164 9.69022 Alpha virt. eigenvalues -- 9.69120 66.58549 66.61084 66.68644 66.69233 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.908975 0.002763 0.093028 -0.000618 2 F 0.002763 8.897493 0.002568 0.093028 3 F 0.093028 0.002568 8.897493 0.002763 4 F -0.000618 0.093028 0.002763 8.908975 Mulliken charges: 1 1 F -0.004148 2 F 0.004148 3 F 0.004148 4 F -0.004148 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.004148 2 F 0.004148 3 F 0.004148 4 F -0.004148 Electronic spatial extent (au): = 525.6554 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= -19.4853 YY= -17.8387 ZZ= -19.5209 XY= 0.0051 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5370 YY= 1.1096 ZZ= -0.5726 XY= 0.0051 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= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.7480 YYYY= -96.0552 ZZZZ= -12.1156 XXXY= 58.5952 XXXZ= 0.0000 YYYX= 53.5369 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -72.4603 XXZZ= -61.1970 YYZZ= -20.2878 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 19.5397 N-N= 1.074744928055D+02 E-N=-1.168749303378D+03 KE= 3.981837436041D+02 Symmetry AG KE= 1.853682053149D+02 Symmetry BG KE= 1.366486487653D+01 Symmetry AU KE= 1.364362646198D+01 Symmetry BU KE= 1.855070469507D+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 -0.000104478 -0.000000000 0.000047174 2 9 -0.000082940 -0.000000000 -0.000176536 3 9 0.000082940 0.000000000 0.000176536 4 9 0.000104478 0.000000000 -0.000047174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176536 RMS 0.000092363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215483 RMS 0.000157254 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45731 R2 0.00000 0.01103 R3 0.00000 0.00000 0.45731 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01103 0.25000 0.25000 0.45731 Eigenvalues --- 0.45731 RFO step: Lambda=-4.59221653D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00819656 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000392 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.44D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64436 0.00008 0.00000 0.00018 0.00018 2.64455 R2 6.48238 -0.00022 0.00000 -0.01953 -0.01953 6.46285 R3 2.64436 0.00008 0.00000 0.00018 0.00018 2.64455 A1 1.50377 -0.00021 0.00000 -0.00084 -0.00084 1.50293 A2 1.50377 -0.00021 0.00000 -0.00084 -0.00084 1.50293 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000157 0.000300 YES Maximum Displacement 0.010489 0.001800 NO RMS Displacement 0.008195 0.001200 NO Predicted change in Energy=-2.296108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000062 -0.000000 0.005059 2 9 0 0.000126 0.000000 3.611392 3 9 0 1.324031 -0.000000 0.458042 4 9 0 1.324219 0.000000 4.064375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.606333 0.000000 3 F 1.399434 3.419991 0.000000 4 F 4.269868 1.399434 3.606333 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.662035 -2.029693 0.000000 2 9 0 -0.662035 1.576641 0.000000 3 9 0 0.662035 -1.576641 0.000000 4 9 0 0.662035 2.029693 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4492646 2.0088123 1.7776684 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 107.6010307867 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 107.6001649339 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.08D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.813453 0.000000 0.000000 0.581631 Ang= 71.13 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157388730 A.U. after 6 cycles NFock= 6 Conv=0.27D-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 -0.000031663 -0.000000000 0.000064043 2 9 -0.000011960 -0.000000000 -0.000147957 3 9 0.000011960 0.000000000 0.000147957 4 9 0.000031663 0.000000000 -0.000064043 ------------------------------------------------------------------- Cartesian Forces: Max 0.000147957 RMS 0.000067254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000204988 RMS 0.000139027 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -3.93D-06 DEPred=-2.30D-06 R= 1.71D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8707D-02 Trust test= 1.71D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47619 R2 0.00103 0.00134 R3 0.01888 0.00103 0.47619 A1 -0.00100 -0.00913 -0.00100 0.24161 A2 -0.00100 -0.00913 -0.00100 -0.00839 0.24161 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00230 ITU= 1 0 Eigenvalues --- 0.00062 0.00230 0.23392 0.25000 0.45731 Eigenvalues --- 0.49509 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-7.02893814D-05. Use linear search instead of GDIIS. RFO step: Lambda=-7.02892265D-05 EMin= 6.19476658D-04 Skip linear search -- no minimum in search direction. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.942 Iteration 1 RMS(Cart)= 0.08795964 RMS(Int)= 0.04084079 Iteration 2 RMS(Cart)= 0.03757219 RMS(Int)= 0.00006321 Iteration 3 RMS(Cart)= 0.00008751 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.54D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64455 0.00001 0.00000 0.00060 0.00060 2.64514 R2 6.46285 -0.00020 0.00000 -0.29948 -0.29948 6.16337 R3 2.64455 0.00001 0.00000 0.00060 0.00060 2.64514 A1 1.50293 -0.00019 0.00000 -0.01249 -0.01249 1.49044 A2 1.50293 -0.00019 0.00000 -0.01249 -0.01249 1.49044 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000205 0.000450 YES RMS Force 0.000139 0.000300 YES Maximum Displacement 0.160659 0.001800 NO RMS Displacement 0.125126 0.001200 NO Predicted change in Energy=-3.819249D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000516 -0.000000 0.081975 2 9 0 0.003045 -0.000000 3.526375 3 9 0 1.321112 0.000000 0.543059 4 9 0 1.324673 0.000000 3.987459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.444402 0.000000 3 F 1.399750 3.261514 0.000000 4 F 4.124189 1.399750 3.444402 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.660575 -1.953426 0.000000 2 9 0 -0.660575 1.490976 0.000000 3 9 0 0.660575 -1.490976 0.000000 4 9 0 0.660575 1.953426 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5613405 2.1959419 1.9243823 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 109.6683393031 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 109.6674037679 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.06D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000479 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) 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=32427513. 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) = -399.157440709 A.U. after 9 cycles NFock= 9 Conv=0.20D-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 0.000209567 0.000000000 0.000148929 2 9 0.000202614 0.000000000 0.000015161 3 9 -0.000202614 -0.000000000 -0.000015161 4 9 -0.000209567 -0.000000000 -0.000148929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000209567 RMS 0.000133779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000247322 RMS 0.000186029 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= -5.20D-05 DEPred=-3.82D-05 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.36D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48000 R2 0.00021 0.00109 R3 0.02269 0.00021 0.48000 A1 -0.00087 -0.00967 -0.00087 0.24100 A2 -0.00087 -0.00967 -0.00087 -0.00900 0.24100 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00029 0.00230 0.23280 0.25000 0.45731 Eigenvalues --- 0.50269 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-5.37141732D-05. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 2.56375 -1.56375 0.00000 Iteration 1 RMS(Cart)= 0.09555516 RMS(Int)= 0.10984017 Iteration 2 RMS(Cart)= 0.07485993 RMS(Int)= 0.02834923 Iteration 3 RMS(Cart)= 0.02572580 RMS(Int)= 0.00003699 Iteration 4 RMS(Cart)= 0.00005035 RMS(Int)= 0.00000000 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.92D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64514 -0.00025 0.00093 -0.00130 -0.00037 2.64478 R2 6.16337 -0.00012 -0.46831 0.00006 -0.46825 5.69512 R3 2.64514 -0.00025 0.00093 -0.00130 -0.00037 2.64478 A1 1.49044 -0.00019 -0.01953 -0.00080 -0.02032 1.47012 A2 1.49044 -0.00019 -0.01953 -0.00080 -0.02032 1.47012 D1 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000247 0.000450 YES RMS Force 0.000186 0.000300 YES Maximum Displacement 0.252332 0.001800 NO RMS Displacement 0.194658 0.001200 NO Predicted change in Energy=-3.183239D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.001102 -0.000000 0.200140 2 9 0 0.009299 -0.000000 3.392846 3 9 0 1.314859 0.000000 0.676588 4 9 0 1.325260 0.000000 3.869294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.192723 0.000000 3 F 1.399556 3.013727 0.000000 4 F 3.901529 1.399556 3.192723 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.657201 -1.836728 -0.000000 2 9 0 -0.657201 1.355996 -0.000000 3 9 0 0.657201 -1.355996 -0.000000 4 9 0 0.657201 1.836728 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8153310 2.5406381 2.1889900 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 113.3124533985 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 113.3113933546 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.02D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001053 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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=32427513. 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) = -399.157420324 A.U. after 9 cycles NFock= 9 Conv=0.26D-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 0.000161617 0.000000000 0.000039500 2 9 0.000047713 0.000000000 0.000303381 3 9 -0.000047713 -0.000000000 -0.000303381 4 9 -0.000161617 -0.000000000 -0.000039500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303381 RMS 0.000142593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285469 RMS 0.000152063 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 3 4 DE= 2.04D-05 DEPred=-3.18D-05 R=-6.40D-01 Trust test=-6.40D-01 RLast= 4.69D-01 DXMaxT set to 2.52D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47907 R2 -0.00008 0.00169 R3 0.02176 -0.00008 0.47907 A1 -0.00150 -0.00955 -0.00150 0.24072 A2 -0.00150 -0.00955 -0.00150 -0.00928 0.24072 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00230 ITU= -1 1 1 0 Eigenvalues --- 0.00090 0.00230 0.23219 0.25000 0.45731 Eigenvalues --- 0.50087 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-8.44280057D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.44877 0.55123 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.08655717 RMS(Int)= 0.04648288 Iteration 2 RMS(Cart)= 0.04327682 RMS(Int)= 0.00007862 Iteration 3 RMS(Cart)= 0.00016033 RMS(Int)= 0.00000001 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.04D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64478 -0.00016 0.00020 -0.00040 -0.00020 2.64458 R2 5.69512 0.00029 0.25811 0.05582 0.31393 6.00905 R3 2.64478 -0.00016 0.00020 -0.00040 -0.00020 2.64458 A1 1.47012 0.00004 0.01120 0.00193 0.01313 1.48326 A2 1.47012 0.00004 0.01120 0.00193 0.01313 1.48326 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.169358 0.001800 NO RMS Displacement 0.129711 0.001200 NO Predicted change in Energy=-4.614979D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000746 -0.000000 0.122145 2 9 0 0.004901 -0.000000 3.482467 3 9 0 1.319256 0.000000 0.586967 4 9 0 1.324904 0.000000 3.947289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.360326 0.000000 3 F 1.399452 3.179850 0.000000 4 F 4.048342 1.399452 3.360326 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.659610 -1.913683 -0.000000 2 9 0 -0.659610 1.446643 -0.000000 3 9 0 0.659610 -1.446643 -0.000000 4 9 0 0.659610 1.913683 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6326734 2.3034033 2.0075935 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 110.8363181270 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 110.8353429050 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.05D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000801 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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=32427513. 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) = -399.157456233 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000030992 0.000000000 0.000051018 2 9 0.000007359 0.000000000 0.000006516 3 9 -0.000007359 -0.000000000 -0.000006516 4 9 -0.000030992 -0.000000000 -0.000051018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051018 RMS 0.000024698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105332 RMS 0.000067193 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= -3.59D-05 DEPred=-4.61D-05 R= 7.78D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-01 DXNew= 4.2426D-01 9.4343D-01 Trust test= 7.78D-01 RLast= 3.14D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47388 R2 0.00034 0.00177 R3 0.01657 0.00034 0.47388 A1 -0.00493 -0.00905 -0.00493 0.23874 A2 -0.00493 -0.00905 -0.00493 -0.01126 0.23874 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00230 ITU= 1 -1 1 1 0 Eigenvalues --- 0.00105 0.00230 0.22784 0.25000 0.45731 Eigenvalues --- 0.49083 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.73298473D-06. 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 5 DidBck=F Rises=F RFO-DIIS coefs: 0.87465 0.12535 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01670571 RMS(Int)= 0.00001377 Iteration 2 RMS(Cart)= 0.00001934 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.63D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64458 -0.00004 0.00002 -0.00013 -0.00010 2.64448 R2 6.00905 -0.00003 -0.03935 0.00003 -0.03932 5.96973 R3 2.64458 -0.00004 0.00002 -0.00013 -0.00010 2.64448 A1 1.48326 -0.00011 -0.00165 -0.00039 -0.00203 1.48122 A2 1.48326 -0.00011 -0.00165 -0.00039 -0.00203 1.48122 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.021281 0.001800 NO RMS Displacement 0.016697 0.001200 NO Predicted change in Energy=-8.665858D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000744 -0.000000 0.132501 2 9 0 0.005275 -0.000000 3.471205 3 9 0 1.318882 0.000000 0.598228 4 9 0 1.324901 0.000000 3.936933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.338710 0.000000 3 F 1.399398 3.159044 0.000000 4 F 4.028776 1.399398 3.338710 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.659392 -1.903408 0.000000 2 9 0 -0.659392 1.435302 -0.000000 3 9 0 0.659392 -1.435302 -0.000000 4 9 0 0.659392 1.903408 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6498776 2.3323012 2.0298001 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.1440744606 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.1430887166 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.05D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000061 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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=32427513. 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) = -399.157457220 A.U. after 7 cycles NFock= 7 Conv=0.65D-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 0.000000911 0.000000000 0.000029597 2 9 -0.000029345 -0.000000000 0.000021038 3 9 0.000029345 0.000000000 -0.000021038 4 9 -0.000000911 -0.000000000 -0.000029597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029597 RMS 0.000019064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078311 RMS 0.000045472 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.87D-07 DEPred=-8.67D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 3.94D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47011 R2 0.00073 0.00193 R3 0.01280 0.00073 0.47011 A1 -0.01059 -0.00995 -0.01059 0.22845 A2 -0.01059 -0.00995 -0.01059 -0.02155 0.22845 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00230 ITU= 0 1 -1 1 1 0 Eigenvalues --- 0.00097 0.00230 0.20623 0.25000 0.45731 Eigenvalues --- 0.48453 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-8.58691219D-08. 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: 1.13126 -0.13126 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00255358 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.57D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64448 -0.00001 -0.00001 -0.00002 -0.00004 2.64444 R2 5.96973 0.00000 -0.00516 0.00004 -0.00512 5.96460 R3 2.64448 -0.00001 -0.00001 -0.00002 -0.00004 2.64444 A1 1.48122 -0.00008 -0.00027 -0.00036 -0.00063 1.48060 A2 1.48122 -0.00008 -0.00027 -0.00036 -0.00063 1.48060 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003342 0.001800 NO RMS Displacement 0.002553 0.001200 NO Predicted change in Energy=-4.293522D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000721 -0.000000 0.134270 2 9 0 0.005189 -0.000000 3.469675 3 9 0 1.318968 0.000000 0.599759 4 9 0 1.324878 0.000000 3.935164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.335411 0.000000 3 F 1.399378 3.156333 0.000000 4 F 4.025421 1.399378 3.335411 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.659431 -1.901619 0.000000 2 9 0 -0.659431 1.433792 0.000000 3 9 0 0.659431 -1.433792 -0.000000 4 9 0 0.659431 1.901619 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6484288 2.3368557 2.0332244 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.1908442487 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.1898569337 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.05D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000015 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157457288 A.U. after 6 cycles NFock= 6 Conv=0.12D-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 -0.000011224 -0.000000000 0.000023454 2 9 -0.000042237 -0.000000000 0.000020151 3 9 0.000042237 0.000000000 -0.000020151 4 9 0.000011224 0.000000000 -0.000023454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042237 RMS 0.000021856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073699 RMS 0.000042775 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.82D-08 DEPred=-4.29D-08 R= 1.59D+00 Trust test= 1.59D+00 RLast= 5.20D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47321 R2 0.00383 0.00277 R3 0.01590 0.00383 0.47321 A1 -0.01919 -0.00745 -0.01919 0.16016 A2 -0.01919 -0.00745 -0.01919 -0.08984 0.16016 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 D1 D1 0.00230 ITU= 0 0 1 -1 1 1 0 Eigenvalues --- 0.00116 0.00230 0.06835 0.25000 0.45731 Eigenvalues --- 0.49268 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-2.13353412D-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 7 DidBck=F Rises=F RFO-DIIS coefs: 2.35700 -1.35700 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00447710 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64444 0.00001 -0.00005 -0.00003 -0.00008 2.64436 R2 5.96460 0.00001 -0.00695 0.00023 -0.00672 5.95789 R3 2.64444 0.00001 -0.00005 -0.00003 -0.00008 2.64436 A1 1.48060 -0.00007 -0.00085 -0.00095 -0.00180 1.47879 A2 1.48060 -0.00007 -0.00085 -0.00095 -0.00180 1.47879 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.006506 0.001800 NO RMS Displacement 0.004477 0.001200 NO Predicted change in Energy=-1.066791D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000639 -0.000000 0.137713 2 9 0 0.004705 -0.000000 3.467498 3 9 0 1.319453 0.000000 0.601936 4 9 0 1.324796 0.000000 3.931721 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.329789 0.000000 3 F 1.399337 3.152777 0.000000 4 F 4.018865 1.399337 3.329789 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.659672 -1.898065 0.000000 2 9 0 -0.659672 1.431724 0.000000 3 9 0 0.659672 -1.431724 0.000000 4 9 0 0.659672 1.898065 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.6362003 2.3448715 2.0390820 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.2687258039 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.2677359101 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.05D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000084 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157457451 A.U. after 6 cycles NFock= 6 Conv=0.40D-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 -0.000037547 -0.000000000 0.000010677 2 9 -0.000069120 -0.000000000 0.000015508 3 9 0.000069120 0.000000000 -0.000015508 4 9 0.000037547 0.000000000 -0.000010677 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069120 RMS 0.000033020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064932 RMS 0.000042886 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 2 3 4 5 6 7 8 DE= -1.63D-07 DEPred=-1.07D-07 R= 1.53D+00 Trust test= 1.53D+00 RLast= 7.19D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48440 R2 0.00583 0.00239 R3 0.02709 0.00583 0.48440 A1 -0.01386 -0.00259 -0.01386 0.13285 A2 -0.01386 -0.00259 -0.01386 -0.11715 0.13285 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00230 ITU= 0 0 0 1 -1 1 1 Eigenvalues --- 0.00145 0.00230 0.01496 0.25000 0.45731 Eigenvalues --- 0.51318 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-5.85746130D-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 7 DidBck=F Rises=F RFO-DIIS coefs: 1.83161 -0.83161 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00768817 RMS(Int)= 0.00000976 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.56D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64436 0.00003 -0.00006 -0.00010 -0.00016 2.64420 R2 5.95789 0.00002 -0.00559 0.00190 -0.00369 5.95420 R3 2.64436 0.00003 -0.00006 -0.00010 -0.00016 2.64420 A1 1.47879 -0.00006 -0.00150 -0.00353 -0.00503 1.47376 A2 1.47879 -0.00006 -0.00150 -0.00353 -0.00503 1.47376 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012360 0.001800 NO RMS Displacement 0.007692 0.001200 NO Predicted change in Energy=-2.928774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.000371 -0.000000 0.144253 2 9 0 0.002906 -0.000000 3.465596 3 9 0 1.321251 0.000000 0.603837 4 9 0 1.324528 0.000000 3.925180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.321345 0.000000 3 F 1.399251 3.150825 0.000000 4 F 4.006341 1.399251 3.321345 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.660584 -1.891116 -0.000000 2 9 0 -0.660584 1.430228 -0.000000 3 9 0 0.660584 -1.430228 -0.000000 4 9 0 0.660584 1.891116 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.5871352 2.3577079 2.0479372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.3797346543 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.3787412014 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.07D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000309 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157457902 A.U. after 7 cycles NFock= 7 Conv=0.11D-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 -0.000094005 -0.000000000 -0.000015629 2 9 -0.000123978 -0.000000000 -0.000001402 3 9 0.000123978 0.000000000 0.000001402 4 9 0.000094005 0.000000000 0.000015629 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123978 RMS 0.000063840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096570 RMS 0.000063017 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 3 4 5 6 7 8 9 DE= -4.51D-07 DEPred=-2.93D-07 R= 1.54D+00 Trust test= 1.54D+00 RLast= 8.02D-03 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50008 R2 0.00609 0.00191 R3 0.04277 0.00609 0.50008 A1 -0.00487 -0.00012 -0.00487 0.12687 A2 -0.00487 -0.00012 -0.00487 -0.12313 0.12687 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D1 0.00230 ITU= 0 0 0 0 1 -1 1 Eigenvalues --- 0.00177 0.00230 0.00356 0.25000 0.45731 Eigenvalues --- 0.54316 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 RFO step: Lambda=-1.48661516D-06. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.62298 0.00000 -0.62298 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01455868 RMS(Int)= 0.00007280 Iteration 2 RMS(Cart)= 0.00006442 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.45D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64420 0.00010 -0.00015 -0.00005 -0.00020 2.64400 R2 5.95420 0.00002 -0.00648 0.01644 0.00995 5.96415 R3 2.64420 0.00010 -0.00015 -0.00005 -0.00020 2.64400 A1 1.47376 -0.00005 -0.00426 -0.00823 -0.01249 1.46127 A2 1.47376 -0.00005 -0.00426 -0.00823 -0.01249 1.46127 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.023358 0.001800 NO RMS Displacement 0.014597 0.001200 NO Predicted change in Energy=-7.388069D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.000349 -0.000000 0.156614 2 9 0 -0.002129 -0.000000 3.466170 3 9 0 1.326287 0.000000 0.603264 4 9 0 1.323808 0.000000 3.912820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.309557 0.000000 3 F 1.399145 3.156092 0.000000 4 F 3.982540 1.399145 3.309557 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.663136 -1.877607 -0.000000 2 9 0 -0.663136 1.431950 -0.000000 3 9 0 0.663136 -1.431950 -0.000000 4 9 0 0.663136 1.877607 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4482718 2.3774738 2.0603829 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.5175352297 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.5165375341 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.11D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000868 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) 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=32427513. 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) = -399.157458821 A.U. after 8 cycles NFock= 8 Conv=0.48D-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 -0.000163789 -0.000000000 -0.000050960 2 9 -0.000185802 -0.000000000 -0.000030432 3 9 0.000185802 0.000000000 0.000030432 4 9 0.000163789 0.000000000 0.000050960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185802 RMS 0.000103981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000174474 RMS 0.000101718 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 4 5 6 7 8 9 10 DE= -9.18D-07 DEPred=-7.39D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.03D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50930 R2 0.00220 0.00110 R3 0.05199 0.00220 0.50930 A1 -0.00049 0.00049 -0.00049 0.12646 A2 -0.00049 0.00049 -0.00049 -0.12354 0.12646 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00230 ITU= 0 0 0 0 0 1 -1 Eigenvalues --- 0.00085 0.00230 0.00316 0.25000 0.45731 Eigenvalues --- 0.56131 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 RFO step: Lambda=-1.23479616D-06. 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=F Rises=F RFO-DIIS coefs: 1.44984 -2.00000 1.55016 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01240899 RMS(Int)= 0.00008514 Iteration 2 RMS(Cart)= 0.00007263 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.77D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64400 0.00017 0.00016 0.00008 0.00024 2.64424 R2 5.96415 0.00003 0.01020 0.02476 0.03496 5.99911 R3 2.64400 0.00017 0.00016 0.00008 0.00024 2.64424 A1 1.46127 -0.00002 0.00218 -0.01389 -0.01170 1.44957 A2 1.46127 -0.00002 0.00218 -0.01389 -0.01170 1.44957 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.014431 0.001800 NO RMS Displacement 0.012435 0.001200 NO Predicted change in Energy=-6.088393D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.001092 -0.000000 0.162987 2 9 0 -0.007645 -0.000000 3.473806 3 9 0 1.331802 0.000000 0.595627 4 9 0 1.323065 0.000000 3.906446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.310830 0.000000 3 F 1.399274 3.174592 0.000000 4 F 3.970025 1.399274 3.310830 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.665924 -1.869979 -0.000000 2 9 0 -0.665924 1.440852 -0.000000 3 9 0 0.665924 -1.440852 -0.000000 4 9 0 0.665924 1.869979 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2959940 2.3792491 2.0589804 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.4567187832 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.4557233650 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.15D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000945 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157459569 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 -0.000077473 -0.000000000 -0.000028108 2 9 -0.000088203 -0.000000000 -0.000019547 3 9 0.000088203 0.000000000 0.000019547 4 9 0.000077473 0.000000000 0.000028108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088203 RMS 0.000049923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085683 RMS 0.000049618 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 5 6 7 8 9 10 11 DE= -7.48D-07 DEPred=-6.09D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.87D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49647 R2 0.00026 0.00089 R3 0.03916 0.00026 0.49647 A1 0.00216 0.00066 0.00216 0.12677 A2 0.00216 0.00066 0.00216 -0.12323 0.12677 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 D1 D1 0.00230 ITU= 0 0 0 0 0 0 1 Eigenvalues --- 0.00060 0.00230 0.00381 0.25000 0.45731 Eigenvalues --- 0.53567 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.61624964D-07. 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=F Rises=F RFO-DIIS coefs: 1.54670 -0.86522 0.31852 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00465360 RMS(Int)= 0.00000543 Iteration 2 RMS(Cart)= 0.00000406 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.65D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64424 0.00009 0.00020 0.00002 0.00022 2.64446 R2 5.99911 0.00001 0.01594 -0.00000 0.01594 6.01505 R3 2.64424 0.00009 0.00020 0.00002 0.00022 2.64446 A1 1.44957 0.00000 -0.00242 -0.00000 -0.00242 1.44715 A2 1.44957 0.00000 -0.00242 -0.00000 -0.00242 1.44715 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.007538 0.001800 NO RMS Displacement 0.004654 0.001200 NO Predicted change in Energy=-7.762147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.001257 -0.000000 0.162513 2 9 0 -0.009069 -0.000000 3.477796 3 9 0 1.333227 0.000000 0.591638 4 9 0 1.322901 0.000000 3.906921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.315299 0.000000 3 F 1.399390 3.183027 0.000000 4 F 3.970810 1.399390 3.315299 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.666650 -1.870137 -0.000000 2 9 0 -0.666650 1.445162 -0.000000 3 9 0 0.666650 -1.445162 -0.000000 4 9 0 0.666650 1.870137 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2561310 2.3738587 2.0542212 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.3788162738 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.3778234718 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.15D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000238 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157459645 A.U. after 7 cycles NFock= 7 Conv=0.95D-09 -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 0.000000711 0.000000000 -0.000002597 2 9 -0.000006804 -0.000000000 -0.000001347 3 9 0.000006804 0.000000000 0.000001347 4 9 -0.000000711 -0.000000000 0.000002597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006804 RMS 0.000003038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003479 RMS 0.000002092 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 7 8 9 10 11 12 DE= -7.66D-08 DEPred=-7.76D-08 R= 9.87D-01 Trust test= 9.87D-01 RLast= 1.63D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47774 R2 -0.00166 0.00070 R3 0.02044 -0.00166 0.47774 A1 0.00017 0.00051 0.00017 0.12664 A2 0.00017 0.00051 0.00017 -0.12336 0.12664 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00230 ITU= 0 0 0 0 0 0 0 Eigenvalues --- 0.00050 0.00230 0.00346 0.25000 0.45731 Eigenvalues --- 0.49819 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-8.57825496D-11. 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=F Rises=F RFO-DIIS coefs: 1.19312 -0.21030 0.01718 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00075756 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.78D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64446 0.00000 0.00004 -0.00002 0.00002 2.64448 R2 6.01505 0.00000 0.00248 0.00000 0.00248 6.01753 R3 2.64446 0.00000 0.00004 -0.00002 0.00002 2.64448 A1 1.44715 0.00000 -0.00027 0.00000 -0.00027 1.44688 A2 1.44715 0.00000 -0.00027 0.00000 -0.00027 1.44688 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001212 0.001800 YES RMS Displacement 0.000758 0.001200 YES Predicted change in Energy=-1.557259D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3994 -DE/DX = 0.0 ! ! R2 R(2,3) 3.183 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3994 -DE/DX = 0.0 ! ! A1 A(3,2,4) 82.9153 -DE/DX = 0.0 ! ! A2 A(1,3,2) 82.9153 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 0.001257 -0.000000 0.162513 2 9 0 -0.009069 -0.000000 3.477796 3 9 0 1.333227 0.000000 0.591638 4 9 0 1.322901 0.000000 3.906921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.315299 0.000000 3 F 1.399390 3.183027 0.000000 4 F 3.970810 1.399390 3.315299 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.666650 -1.870137 -0.000000 2 9 0 -0.666650 1.445162 -0.000000 3 9 0 0.666650 -1.445162 -0.000000 4 9 0 0.666650 1.870137 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2561310 2.3738587 2.0542212 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.79763 -24.79763 -24.79752 -24.79752 -1.36699 Alpha occ. eigenvalues -- -1.36626 -1.11790 -1.11769 -0.61884 -0.61857 Alpha occ. eigenvalues -- -0.55956 -0.55534 -0.55378 -0.54954 -0.42337 Alpha occ. eigenvalues -- -0.42259 -0.42222 -0.42132 Alpha virt. eigenvalues -- -0.16259 -0.16100 0.08036 0.12367 0.13333 Alpha virt. eigenvalues -- 0.15478 0.17162 0.19542 0.20802 0.23647 Alpha virt. eigenvalues -- 0.24210 0.24763 0.26641 0.28255 0.35941 Alpha virt. eigenvalues -- 0.36252 0.42291 0.45244 1.14798 1.15072 Alpha virt. eigenvalues -- 1.16877 1.18359 1.19738 1.21674 1.28225 Alpha virt. eigenvalues -- 1.28625 1.30983 1.31447 1.33668 1.34467 Alpha virt. eigenvalues -- 1.57405 1.60619 1.65170 1.65411 1.65599 Alpha virt. eigenvalues -- 1.68129 1.82848 1.83146 1.83248 1.83634 Alpha virt. eigenvalues -- 1.88488 1.90699 2.04883 2.05085 2.05085 Alpha virt. eigenvalues -- 2.05128 2.06002 2.06106 2.53776 2.53825 Alpha virt. eigenvalues -- 2.53849 2.54005 3.37662 3.37981 6.03920 Alpha virt. eigenvalues -- 6.05670 6.13708 6.15285 6.15373 6.18772 Alpha virt. eigenvalues -- 6.19929 6.21557 6.23195 6.23663 6.52707 Alpha virt. eigenvalues -- 6.54501 8.83063 8.83070 8.83152 8.83526 Alpha virt. eigenvalues -- 8.87861 8.87894 8.88219 8.89657 9.01210 Alpha virt. eigenvalues -- 9.01210 9.01405 9.01467 9.27532 9.27533 Alpha virt. eigenvalues -- 9.27544 9.27631 9.39059 9.39260 9.68917 Alpha virt. eigenvalues -- 9.69430 66.59036 66.61258 66.68730 66.69442 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.905755 0.004872 0.094412 -0.001020 2 F 0.004872 8.894563 0.002133 0.094412 3 F 0.094412 0.002133 8.894563 0.004872 4 F -0.001020 0.094412 0.004872 8.905755 Mulliken charges: 1 1 F -0.004019 2 F 0.004019 3 F 0.004019 4 F -0.004019 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.004019 2 F 0.004019 3 F 0.004019 4 F -0.004019 Electronic spatial extent (au): = 458.4531 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= -17.9872 YY= -19.3383 ZZ= -19.5179 XY= 0.4751 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9606 YY= -0.3905 ZZ= -0.5701 XY= 0.4751 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= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.9140 YYYY= -336.2211 ZZZZ= -12.1112 XXXY= -5.6990 XXXZ= 0.0000 YYYX= -4.0440 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -62.1391 XXZZ= -12.7248 YYZZ= -58.5467 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -2.7745 N-N= 1.113778234718D+02 E-N=-1.176563340587D+03 KE= 3.981831589509D+02 Symmetry AG KE= 1.853371592947D+02 Symmetry BG KE= 1.367002764628D+01 Symmetry AU KE= 1.363725514212D+01 Symmetry BU KE= 1.855387168678D+02 B after Tr= -0.000792 0.000000 0.000258 Rot= 1.000000 0.000000 -0.000103 0.000000 Ang= -0.01 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=3.31529861 B2=1.39938974 B3=3.31529861 A1=72.32089659 A2=107.67910341 D1=0. 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 C2 with empirical dispersion\\0,1\F,0.0012568407,0.,0.1625130502\ F,-0.009069143,0.,3.4777955814\F,1.333226518,0.,0.5916382489\F,1.32290 05344,0.,3.9069207802\\Version=ES64L-G16RevC.01\State=1-AG\HF=-399.157 4596\RMSD=9.538e-10\RMSF=3.038e-06\Dipole=0.,0.,0.\Quadrupole=0.711979 ,-0.4238799,-0.2880991,0.,0.3563507,0.\PG=C02H [SGH(F4)]\\@ The archive entry for this job was punched. Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 3 minutes 41.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 16:30:22 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-1704971/385832/Gau-862812.chk" ---------------------------------------- F4 F2 dimer C2 with empirical dispersion ---------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). F,0,0.0012568407,0.,0.1625130502 F,0,-0.009069143,0.,3.4777955814 F,0,1.333226518,0.,0.5916382489 F,0,1.3229005344,0.,3.9069207802 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3994 calculate D2E/DX2 analytically ! ! R2 R(2,3) 3.183 calculate D2E/DX2 analytically ! ! R3 R(2,4) 1.3994 calculate D2E/DX2 analytically ! ! A1 A(3,2,4) 82.9153 calculate D2E/DX2 analytically ! ! A2 A(1,3,2) 82.9153 calculate D2E/DX2 analytically ! ! D1 D(4,2,3,1) 180.0 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 0.001257 -0.000000 0.162513 2 9 0 -0.009069 -0.000000 3.477796 3 9 0 1.333227 0.000000 0.591638 4 9 0 1.322901 0.000000 3.906921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 F 0.000000 2 F 3.315299 0.000000 3 F 1.399390 3.183027 0.000000 4 F 3.970810 1.399390 3.315299 0.000000 Stoichiometry F4 Framework group C2H[SGH(F4)] Deg. of freedom 3 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 9 0 -0.666650 -1.870137 -0.000000 2 9 0 -0.666650 1.445162 -0.000000 3 9 0 0.666650 -1.445162 -0.000000 4 9 0 0.666650 1.870137 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 15.2561310 2.3738587 2.0542212 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 42 symmetry adapted cartesian basis functions of AG symmetry. There are 16 symmetry adapted cartesian basis functions of BG symmetry. There are 16 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 38 symmetry adapted basis functions of AG symmetry. There are 16 symmetry adapted basis functions of BG symmetry. There are 16 symmetry adapted basis functions of AU symmetry. There are 38 symmetry adapted basis functions of BU symmetry. 108 basis functions, 168 primitive gaussians, 116 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 111.3788162738 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 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 = 111.3778234718 Hartrees. One-electron integrals computed using PRISM. NBasis= 108 RedAO= T EigKep= 3.15D-03 NBF= 38 16 16 38 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 38 16 16 38 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385832/Gau-862812.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 (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=32427513. 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) = -399.157459645 A.U. after 1 cycles NFock= 1 Conv=0.24D-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=32375368. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.80D-14 1.11D-08 XBig12= 1.76D+01 2.89D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.80D-14 1.11D-08 XBig12= 1.24D+01 1.08D+00. 9 vectors produced by pass 2 Test12= 1.80D-14 1.11D-08 XBig12= 5.16D-01 2.90D-01. 9 vectors produced by pass 3 Test12= 1.80D-14 1.11D-08 XBig12= 9.96D-03 2.87D-02. 9 vectors produced by pass 4 Test12= 1.80D-14 1.11D-08 XBig12= 6.87D-05 2.50D-03. 9 vectors produced by pass 5 Test12= 1.80D-14 1.11D-08 XBig12= 1.10D-07 7.80D-05. 9 vectors produced by pass 6 Test12= 1.80D-14 1.11D-08 XBig12= 1.38D-10 2.24D-06. 3 vectors produced by pass 7 Test12= 1.80D-14 1.11D-08 XBig12= 5.02D-13 1.34D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 66 with 9 vectors. Isotropic polarizability for W= 0.000000 13.46 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 (BU) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) Virtual (BU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -24.79763 -24.79763 -24.79752 -24.79752 -1.36699 Alpha occ. eigenvalues -- -1.36626 -1.11790 -1.11769 -0.61884 -0.61857 Alpha occ. eigenvalues -- -0.55956 -0.55534 -0.55378 -0.54954 -0.42337 Alpha occ. eigenvalues -- -0.42259 -0.42222 -0.42132 Alpha virt. eigenvalues -- -0.16259 -0.16100 0.08036 0.12367 0.13333 Alpha virt. eigenvalues -- 0.15478 0.17162 0.19542 0.20802 0.23647 Alpha virt. eigenvalues -- 0.24210 0.24763 0.26641 0.28255 0.35941 Alpha virt. eigenvalues -- 0.36252 0.42291 0.45244 1.14798 1.15072 Alpha virt. eigenvalues -- 1.16877 1.18359 1.19738 1.21674 1.28225 Alpha virt. eigenvalues -- 1.28625 1.30983 1.31447 1.33668 1.34467 Alpha virt. eigenvalues -- 1.57405 1.60619 1.65170 1.65411 1.65599 Alpha virt. eigenvalues -- 1.68129 1.82848 1.83146 1.83248 1.83634 Alpha virt. eigenvalues -- 1.88488 1.90699 2.04883 2.05085 2.05085 Alpha virt. eigenvalues -- 2.05128 2.06002 2.06106 2.53776 2.53825 Alpha virt. eigenvalues -- 2.53849 2.54005 3.37662 3.37981 6.03920 Alpha virt. eigenvalues -- 6.05670 6.13708 6.15285 6.15373 6.18772 Alpha virt. eigenvalues -- 6.19929 6.21557 6.23195 6.23663 6.52707 Alpha virt. eigenvalues -- 6.54501 8.83063 8.83070 8.83152 8.83526 Alpha virt. eigenvalues -- 8.87861 8.87894 8.88219 8.89657 9.01210 Alpha virt. eigenvalues -- 9.01210 9.01405 9.01467 9.27532 9.27533 Alpha virt. eigenvalues -- 9.27544 9.27631 9.39059 9.39260 9.68917 Alpha virt. eigenvalues -- 9.69430 66.59036 66.61258 66.68730 66.69442 Condensed to atoms (all electrons): 1 2 3 4 1 F 8.905755 0.004872 0.094412 -0.001020 2 F 0.004872 8.894563 0.002133 0.094412 3 F 0.094412 0.002133 8.894563 0.004872 4 F -0.001020 0.094412 0.004872 8.905755 Mulliken charges: 1 1 F -0.004019 2 F 0.004019 3 F 0.004019 4 F -0.004019 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 F -0.004019 2 F 0.004019 3 F 0.004019 4 F -0.004019 APT charges: 1 1 F 0.000376 2 F -0.000376 3 F -0.000376 4 F 0.000376 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 F 0.000376 2 F -0.000376 3 F -0.000376 4 F 0.000376 Electronic spatial extent (au): = 458.4531 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= -17.9872 YY= -19.3383 ZZ= -19.5179 XY= 0.4751 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9606 YY= -0.3905 ZZ= -0.5701 XY= 0.4751 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= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -55.9140 YYYY= -336.2211 ZZZZ= -12.1112 XXXY= -5.6990 XXXZ= -0.0000 YYYX= -4.0440 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.1391 XXZZ= -12.7248 YYZZ= -58.5467 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -2.7745 N-N= 1.113778234718D+02 E-N=-1.176563340567D+03 KE= 3.981831589991D+02 Symmetry AG KE= 1.853371593074D+02 Symmetry BG KE= 1.367002765530D+01 Symmetry AU KE= 1.363725515057D+01 Symmetry BU KE= 1.855387168858D+02 Exact polarizability: 20.928 3.997 10.759 0.000 -0.000 8.683 Approx polarizability: 36.141 8.409 12.780 0.000 0.000 9.773 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 --- -5.1468 -1.5697 0.0011 0.0011 0.0015 2.4352 Low frequencies --- 10.1698 19.9568 26.1059 Diagonal vibrational polarizability: 0.0000407 0.0790206 0.0093051 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 AU BU AG Frequencies -- 10.1698 19.9568 26.1028 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0012 0.0045 0.0076 IR Inten -- 0.0000 0.0012 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.00 0.00 0.50 -0.15 0.48 -0.00 0.03 0.66 -0.00 2 9 -0.00 0.00 -0.50 0.15 -0.48 0.00 -0.20 -0.15 0.00 3 9 0.00 -0.00 -0.50 0.15 -0.48 0.00 0.20 0.15 0.00 4 9 -0.00 -0.00 0.50 -0.15 0.48 -0.00 -0.03 -0.66 -0.00 4 5 6 AG BU AG Frequencies -- 36.0502 1030.7648 1031.0882 Red. masses -- 18.9984 18.9984 18.9984 Frc consts -- 0.0145 11.8929 11.9003 IR Inten -- 0.0000 0.0046 0.0000 Atom AN X Y Z X Y Z X Y Z 1 9 0.04 0.06 -0.00 0.48 0.15 0.00 0.48 0.15 0.00 2 9 -0.27 0.65 0.00 -0.48 -0.15 -0.00 0.48 0.15 -0.00 3 9 0.27 -0.65 0.00 -0.48 -0.15 -0.00 -0.48 -0.15 -0.00 4 9 -0.04 -0.06 -0.00 0.48 0.15 0.00 -0.48 -0.15 0.00 ------------------- - 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 -- 118.296127 760.256375 878.552502 X 0.059990 0.998199 0.000000 Y 0.998199 -0.059990 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.73218 0.11393 0.09859 Rotational constants (GHZ): 15.25613 2.37386 2.05422 Zero-point vibrational energy 12884.6 (Joules/Mol) 3.07949 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 14.63 28.71 37.56 51.87 1483.04 (Kelvin) 1483.51 Zero-point correction= 0.004907 (Hartree/Particle) Thermal correction to Energy= 0.011376 Thermal correction to Enthalpy= 0.012321 Thermal correction to Gibbs Free Energy= -0.030320 Sum of electronic and zero-point Energies= -399.152552 Sum of electronic and thermal Energies= -399.146083 Sum of electronic and thermal Enthalpies= -399.145139 Sum of electronic and thermal Free Energies= -399.187780 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.139 14.590 89.746 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.900 Rotational 0.889 2.981 24.494 Vibrational 5.361 8.628 26.352 Vibration 1 0.593 1.987 7.978 Vibration 2 0.593 1.986 6.638 Vibration 3 0.593 1.985 6.106 Vibration 4 0.594 1.982 5.465 Q Log10(Q) Ln(Q) Total Bot 0.883982D+14 13.946443 32.112873 Total V=0 0.159854D+17 16.203723 37.310452 Vib (Bot) 0.674775D+02 1.829159 4.211794 Vib (Bot) 1 0.203744D+02 1.309084 3.014277 Vib (Bot) 2 0.103796D+02 1.016182 2.339845 Vib (Bot) 3 0.793355D+01 0.899467 2.071100 Vib (Bot) 4 0.574097D+01 0.758986 1.747629 Vib (V=0) 0.122022D+05 4.086439 9.409374 Vib (V=0) 1 0.208805D+02 1.319741 3.038815 Vib (V=0) 2 0.108917D+02 1.037094 2.387998 Vib (V=0) 3 0.844929D+01 0.926820 2.134082 Vib (V=0) 4 0.626271D+01 0.796762 1.834612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.260387D+08 7.415620 17.075095 Rotational 0.503112D+05 4.701665 10.825983 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 9 0.000000724 0.000000000 -0.000002595 2 9 -0.000006791 -0.000000000 -0.000001345 3 9 0.000006791 0.000000000 0.000001345 4 9 -0.000000724 -0.000000000 0.000002595 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006791 RMS 0.000003033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003467 RMS 0.000002086 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 A1 A2 R1 0.38205 R2 -0.00011 0.00061 R3 0.00010 -0.00011 0.38205 A1 0.00022 0.00044 -0.00021 0.00185 A2 -0.00021 0.00044 0.00022 0.00083 0.00185 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 D1 0.00013 ITU= 0 Eigenvalues --- 0.00013 0.00044 0.00101 0.00285 0.38194 Eigenvalues --- 0.38215 Angle between quadratic step and forces= 75.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00079735 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.48D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64446 0.00000 0.00000 0.00001 0.00001 2.64447 R2 6.01505 0.00000 0.00000 0.00263 0.00263 6.01768 R3 2.64446 0.00000 0.00000 0.00001 0.00001 2.64447 A1 1.44715 0.00000 0.00000 -0.00030 -0.00030 1.44685 A2 1.44715 0.00000 0.00000 -0.00030 -0.00030 1.44685 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001283 0.001800 YES RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-1.704857D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.3994 -DE/DX = 0.0 ! ! R2 R(2,3) 3.183 -DE/DX = 0.0 ! ! R3 R(2,4) 1.3994 -DE/DX = 0.0 ! ! A1 A(3,2,4) 82.9153 -DE/DX = 0.0 ! ! A2 A(1,3,2) 82.9153 -DE/DX = 0.0 ! ! D1 D(4,2,3,1) 180.0 -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 0.134567D+02 0.199407D+01 0.221871D+01 aniso 0.132953D+02 0.197016D+01 0.219210D+01 xx 0.209034D+02 0.309757D+01 0.344651D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.868307D+01 0.128670D+01 0.143165D+01 zx 0.402841D+01 0.596949D+00 0.664195D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.107835D+02 0.159796D+01 0.177797D+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 C2 with empirical dispersion\\0,1\F,0.0012568407, 0.,0.1625130502\F,-0.009069143,0.,3.4777955814\F,1.333226518,0.,0.5916 382489\F,1.3229005344,0.,3.9069207802\\Version=ES64L-G16RevC.01\State= 1-AG\HF=-399.1574596\RMSD=2.371e-10\RMSF=3.033e-06\ZeroPoint=0.0049075 \Thermal=0.0113764\ETot=-399.1460832\HTot=-399.145139\GTot=-399.187780 1\Dipole=0.,0.,0.\DipoleDeriv=0.0026462,0.,0.004372,0.,-0.0004174,0.,0 .0008554,0.,-0.0010998,-0.0026462,0.,-0.004372,0.,0.0004174,0.,-0.0008 554,0.,0.0010998,-0.0026462,0.,-0.004372,0.,0.0004174,0.,-0.0008554,0. ,0.0010998,0.0026462,0.,0.004372,0.,-0.0004174,0.,0.0008554,0.,-0.0010 998\Polar=20.9034106,0.,8.6830732,4.028412,0.,10.7835429\Quadrupole=0. 7119789,-0.4238798,-0.2880991,0.,0.3563504,0.\PG=C02H [SGH(F4)]\NImag= 0\\0.34620564,0.,0.00001595,0.11137094,0.,0.03611307,0.00003798,0.,-0. 00003459,0.34626569,0.,-0.00002432,0.,0.,0.00001384,0.00022560,0.,-0.0 0001670,0.11134867,0.,0.03639434,-0.34617395,0.,-0.11127004,-0.0001297 3,0.,-0.00004405,0.34626569,0.,-0.00001286,0.,0.,0.00002334,0.,0.,0.00 001384,-0.11153022,0.,-0.03593277,-0.00004405,0.,-0.00044487,0.1113486 7,0.,0.03639434,-0.00006968,0.,-0.00006631,-0.34617395,0.,-0.11153022, 0.00003798,0.,0.00022560,0.34620564,0.,0.00002123,0.,0.,-0.00001286,0. ,0.,-0.00002432,0.,0.,0.00001595,-0.00006631,0.,-0.00016360,-0.1112700 4,0.,-0.03593277,-0.00003459,0.,-0.00001670,0.11137094,0.,0.03611307\\ -0.00000072,0.,0.00000260,0.00000679,0.,0.00000135,-0.00000679,0.,-0.0 0000135,0.00000072,0.,-0.00000260\\\@ The archive entry for this job was punched. YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 0 minutes 53.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 16:30:26 2026.