Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485831/Gau-15463.inp" -scrdir="/scratch/webmo-13362/485831/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 15464. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 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; --- CF4 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 F 1 B4 2 A3 3 D2 0 Variables: B1 1.49 B2 1.49 B3 1.49 B4 1.49 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.49 estimate D2E/DX2 ! ! R2 R(1,3) 1.49 estimate D2E/DX2 ! ! R3 R(1,4) 1.49 estimate D2E/DX2 ! ! R4 R(1,5) 1.49 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 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= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.000000 0.000000 1.490000 3 9 0 1.404785 0.000000 -0.496667 4 9 0 -0.702393 -1.216580 -0.496667 5 9 0 -0.702393 1.216580 -0.496667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.490000 0.000000 3 F 1.490000 2.433160 0.000000 4 F 1.490000 2.433160 2.433160 0.000000 5 F 1.490000 2.433160 2.433160 2.433160 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.860252 0.860252 0.860252 3 9 0 -0.860252 -0.860252 0.860252 4 9 0 -0.860252 0.860252 -0.860252 5 9 0 0.860252 -0.860252 -0.860252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4932319 4.4932319 4.4932319 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 182.4109374602 Hartrees. NAtoms= 5 NActive= 5 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. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 3.20D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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 (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=5088548. 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) = -437.398688694 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.76958 -24.76958 -24.76958 -24.76958 -10.56376 Alpha occ. eigenvalues -- -1.28255 -1.21913 -1.21913 -1.21913 -0.72503 Alpha occ. eigenvalues -- -0.58870 -0.58870 -0.58870 -0.47333 -0.47333 Alpha occ. eigenvalues -- -0.46001 -0.46001 -0.46001 -0.43463 -0.43463 Alpha occ. eigenvalues -- -0.43463 Alpha virt. eigenvalues -- -0.03974 0.03647 0.03647 0.03647 0.47987 Alpha virt. eigenvalues -- 0.47987 0.47987 0.53029 0.96587 0.96587 Alpha virt. eigenvalues -- 1.03218 1.03218 1.03218 1.13581 1.26132 Alpha virt. eigenvalues -- 1.26132 1.26132 1.34257 1.34257 1.34257 Alpha virt. eigenvalues -- 1.35294 1.35294 1.50726 1.50726 1.50726 Alpha virt. eigenvalues -- 1.79115 1.79115 1.79115 1.80296 1.80296 Alpha virt. eigenvalues -- 1.80296 1.80504 1.80504 1.81994 1.81994 Alpha virt. eigenvalues -- 1.81994 1.86327 1.86327 1.86327 2.07260 Alpha virt. eigenvalues -- 2.37025 2.37025 2.37025 2.51634 2.51634 Alpha virt. eigenvalues -- 2.73136 2.88415 2.88415 2.88415 4.00223 Alpha virt. eigenvalues -- 4.00223 4.00223 4.28644 4.90826 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.015738 0.245754 0.245754 0.245754 0.245754 2 F 0.245754 9.060966 -0.018803 -0.018803 -0.018803 3 F 0.245754 -0.018803 9.060966 -0.018803 -0.018803 4 F 0.245754 -0.018803 -0.018803 9.060966 -0.018803 5 F 0.245754 -0.018803 -0.018803 -0.018803 9.060966 Mulliken charges: 1 1 C 1.001245 2 F -0.250311 3 F -0.250311 4 F -0.250311 5 F -0.250311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 1.001245 2 F -0.250311 3 F -0.250311 4 F -0.250311 5 F -0.250311 Electronic spatial extent (au): = 341.4110 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= -25.1067 YY= -25.1067 ZZ= -25.1067 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= 0.0000 ZZ= -0.0000 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.7259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -96.6487 YYYY= -96.6487 ZZZZ= -96.6487 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -31.7574 XXZZ= -31.7574 YYZZ= -31.7574 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.824109374602D+02 E-N=-1.404264718881D+03 KE= 4.332854101756D+02 Symmetry A KE= 1.311349814790D+02 Symmetry B1 KE= 1.007168095655D+02 Symmetry B2 KE= 1.007168095655D+02 Symmetry B3 KE= 1.007168095655D+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 6 0.000000000 -0.000000000 -0.000000000 2 9 -0.000000000 0.000000000 -0.107024159 3 9 -0.100903345 -0.000000000 0.035674720 4 9 0.050451672 0.087384860 0.035674720 5 9 0.050451672 -0.087384860 0.035674720 ------------------------------------------------------------------- Cartesian Forces: Max 0.107024159 RMS 0.055267038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.107024159 RMS 0.057206819 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.33450 R2 0.00000 0.33450 R3 0.00000 0.00000 0.33450 R4 0.00000 0.00000 0.00000 0.33450 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00237 D2 0.00000 0.00237 D3 0.00000 0.00000 0.00237 D4 0.00000 0.00000 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.07856 0.08850 0.13444 0.25000 0.25000 Eigenvalues --- 0.33450 0.33450 0.33450 0.33450 RFO step: Lambda=-1.04392691D-01 EMin= 7.85610952D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.49D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81569 -0.10702 0.00000 -0.15000 -0.15000 2.66569 R2 2.81569 -0.10702 0.00000 -0.15000 -0.15000 2.66569 R3 2.81569 -0.10702 0.00000 -0.15000 -0.15000 2.66569 R4 2.81569 -0.10702 0.00000 -0.15000 -0.15000 2.66569 A1 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A2 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A3 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D4 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.107024 0.000450 NO RMS Force 0.057207 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-4.916221D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.000000 2 9 0 0.000000 0.000000 1.410623 3 9 0 1.329949 -0.000000 -0.470208 4 9 0 -0.664974 -1.151769 -0.470208 5 9 0 -0.664974 1.151769 -0.470208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.410623 0.000000 3 F 1.410623 2.303538 0.000000 4 F 1.410623 2.303538 2.303538 0.000000 5 F 1.410623 2.303538 2.303538 2.303538 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.814424 0.814424 0.814424 3 9 0 -0.814424 -0.814424 0.814424 4 9 0 -0.814424 0.814424 -0.814424 5 9 0 0.814424 -0.814424 -0.814424 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0131325 5.0131325 5.0131325 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.6753046049 Hartrees. NAtoms= 5 NActive= 5 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. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 2.42D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485831/Gau-15464.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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=5088548. 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) = -437.452874755 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0085 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 6 -0.000000000 -0.000000000 0.000000000 2 9 0.000000000 -0.000000000 -0.069617597 3 9 -0.065636100 0.000000000 0.023205866 4 9 0.032818050 0.056842530 0.023205866 5 9 0.032818050 -0.056842530 0.023205866 ------------------------------------------------------------------- Cartesian Forces: Max 0.069617597 RMS 0.035950372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069617597 RMS 0.037212171 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.42D-02 DEPred=-4.92D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31322 R2 -0.02128 0.31322 R3 -0.02128 -0.02128 0.31322 R4 -0.02128 -0.02128 -0.02128 0.31322 A1 -0.00000 -0.00000 -0.00000 -0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A4 0.00000 0.00000 0.00000 0.00000 -0.00000 A5 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 -0.00000 -0.00000 -0.00000 0.25000 A6 -0.00000 -0.00000 -0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 -0.00000 -0.00000 D2 -0.00000 -0.00000 -0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 -0.00000 -0.00000 D4 0.00000 0.00000 0.00000 -0.00000 -0.00000 D1 D2 D3 D4 D1 0.00237 D2 -0.00000 0.00237 D3 0.00000 -0.00000 0.00237 D4 0.00000 -0.00000 0.00000 0.00237 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07856 0.08850 0.13444 0.24938 0.25000 Eigenvalues --- 0.25000 0.33450 0.33450 0.33450 RFO step: Lambda= 0.00000000D+00 EMin= 7.85610952D-02 Quartic linear search produced a step of 1.05453. Iteration 1 RMS(Cart)= 0.08455081 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.86D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66569 -0.06962 -0.15818 -0.00000 -0.15818 2.50751 R2 2.66569 -0.06962 -0.15818 0.00000 -0.15818 2.50751 R3 2.66569 -0.06962 -0.15818 -0.00000 -0.15818 2.50751 R4 2.66569 -0.06962 -0.15818 0.00000 -0.15818 2.50751 A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A2 1.91063 -0.00000 -0.00000 -0.00000 0.00000 1.91063 A3 1.91063 0.00000 -0.00000 0.00000 -0.00000 1.91063 A4 1.91063 0.00000 -0.00000 0.00000 0.00000 1.91063 A5 1.91063 -0.00000 -0.00000 0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 D1 -2.09440 0.00000 -0.00000 0.00000 0.00000 -2.09440 D2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 -0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.069618 0.000450 NO RMS Force 0.037212 0.000300 NO Maximum Displacement 0.158180 0.001800 NO RMS Displacement 0.084551 0.001200 NO Predicted change in Energy=-3.156917D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.000000 2 9 0 -0.000000 0.000000 1.326918 3 9 0 1.251030 -0.000000 -0.442306 4 9 0 -0.625515 -1.083424 -0.442306 5 9 0 -0.625515 1.083424 -0.442306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.326918 0.000000 3 F 1.326918 2.166848 0.000000 4 F 1.326918 2.166848 2.166848 0.000000 5 F 1.326918 2.166848 2.166848 2.166848 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.766097 0.766097 0.766097 3 9 0 -0.766097 -0.766097 0.766097 4 9 0 -0.766097 0.766097 -0.766097 5 9 0 0.766097 -0.766097 -0.766097 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6655636 5.6655636 5.6655636 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.8297424900 Hartrees. NAtoms= 5 NActive= 5 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. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 1.87D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485831/Gau-15464.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) ExpMin= 1.69D-01 ExpMax= 7.00D+03 ExpMxC= 1.05D+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=5088548. 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) = -437.476248253 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0067 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 6 0.000000000 -0.000000000 -0.000000000 2 9 -0.000000000 -0.000000000 0.002700934 3 9 0.002546465 -0.000000000 -0.000900311 4 9 -0.001273233 -0.002205303 -0.000900311 5 9 -0.001273233 0.002205303 -0.000900311 ------------------------------------------------------------------- Cartesian Forces: Max 0.002700934 RMS 0.001394756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002700934 RMS 0.001443710 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.34D-02 DEPred=-3.16D-02 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 8.4853D-01 9.4908D-01 Trust test= 7.40D-01 RLast= 3.16D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36517 R2 0.03067 0.36517 R3 0.03067 0.03067 0.36517 R4 0.03067 0.03067 0.03067 0.36517 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 -0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 -0.00000 0.00000 0.25000 A6 0.00000 -0.00000 -0.00000 -0.00000 0.25000 D1 -0.00000 0.00000 0.00000 0.00000 -0.00000 D2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 -0.00000 D4 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 D2 D3 D4 D1 0.00237 D2 -0.00000 0.00237 D3 0.00000 -0.00000 0.00237 D4 0.00000 -0.00000 0.00000 0.00237 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07856 0.08850 0.13444 0.25000 0.25000 Eigenvalues --- 0.33450 0.33450 0.33450 0.45719 RFO step: Lambda= 0.00000000D+00 EMin= 7.85610952D-02 Quartic linear search produced a step of -0.02887. Iteration 1 RMS(Cart)= 0.00244137 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.99D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50751 0.00270 0.00457 0.00000 0.00457 2.51208 R2 2.50751 0.00270 0.00457 -0.00000 0.00457 2.51208 R3 2.50751 0.00270 0.00457 -0.00000 0.00457 2.51208 R4 2.50751 0.00270 0.00457 0.00000 0.00457 2.51208 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 -0.00000 0.00000 -0.00000 1.91063 A4 1.91063 -0.00000 -0.00000 -0.00000 -0.00000 1.91063 A5 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 -0.00000 -0.00000 -0.00000 0.00000 -2.09440 D4 2.09440 -0.00000 -0.00000 -0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.002701 0.000450 NO RMS Force 0.001444 0.000300 NO Maximum Displacement 0.004567 0.001800 NO RMS Displacement 0.002441 0.001200 NO Predicted change in Energy=-3.026988D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 9 0 -0.000000 -0.000000 1.329335 3 9 0 1.253309 -0.000000 -0.443112 4 9 0 -0.626655 -1.085398 -0.443112 5 9 0 -0.626655 1.085398 -0.443112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.329335 0.000000 3 F 1.329335 2.170795 0.000000 4 F 1.329335 2.170795 2.170795 0.000000 5 F 1.329335 2.170795 2.170795 2.170795 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.767492 0.767492 0.767492 3 9 0 -0.767492 -0.767492 0.767492 4 9 0 -0.767492 0.767492 -0.767492 5 9 0 0.767492 -0.767492 -0.767492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6449804 5.6449804 5.6449804 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.4573276408 Hartrees. NAtoms= 5 NActive= 5 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. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 1.88D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485831/Gau-15464.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 (T2) (T2) (T2) (A1) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=5088548. 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) = -437.476272689 A.U. after 6 cycles NFock= 6 Conv=0.85D-08 -V/T= 2.0068 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 6 -0.000000000 0.000000000 0.000000000 2 9 0.000000000 0.000000000 -0.000018584 3 9 -0.000017521 0.000000000 0.000006195 4 9 0.000008761 0.000015174 0.000006195 5 9 0.000008761 -0.000015174 0.000006195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018584 RMS 0.000009597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018584 RMS 0.000009934 Search for a local minimum. Step number 4 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -2.44D-05 DEPred=-3.03D-05 R= 8.07D-01 TightC=F SS= 1.41D+00 RLast= 9.13D-03 DXNew= 1.4270D+00 2.7404D-02 Trust test= 8.07D-01 RLast= 9.13D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.39973 R2 0.06523 0.39973 R3 0.06523 0.06523 0.39973 R4 0.06523 0.06523 0.06523 0.39973 A1 -0.00000 -0.00000 -0.00000 -0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 A4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 -0.00000 A6 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 -0.00000 -0.00000 0.25000 A5 0.00000 0.00000 -0.00000 0.25000 A6 -0.00000 -0.00000 0.00000 -0.00000 0.25000 D1 0.00000 0.00000 -0.00000 0.00000 -0.00000 D2 0.00000 0.00000 -0.00000 0.00000 -0.00000 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D1 0.00237 D2 0.00000 0.00237 D3 -0.00000 -0.00000 0.00237 D4 -0.00000 -0.00000 0.00000 0.00237 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07856 0.08850 0.13444 0.25000 0.25000 Eigenvalues --- 0.33450 0.33450 0.33450 0.59542 RFO step: Lambda= 0.00000000D+00 EMin= 7.85610952D-02 Quartic linear search produced a step of -0.00689. Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51208 -0.00002 -0.00003 -0.00000 -0.00003 2.51205 R2 2.51208 -0.00002 -0.00003 0.00000 -0.00003 2.51205 R3 2.51208 -0.00002 -0.00003 0.00000 -0.00003 2.51205 R4 2.51208 -0.00002 -0.00003 -0.00000 -0.00003 2.51205 A1 1.91063 0.00000 -0.00000 0.00000 -0.00000 1.91063 A2 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A3 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 -0.00000 1.91063 A5 1.91063 -0.00000 -0.00000 -0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 D2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D3 -2.09440 -0.00000 -0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.160026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3293 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3293 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3293 -DE/DX = 0.0 ! ! R4 R(1,5) 1.3293 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.000000 2 9 0 -0.000000 -0.000000 1.329335 3 9 0 1.253309 -0.000000 -0.443112 4 9 0 -0.626655 -1.085398 -0.443112 5 9 0 -0.626655 1.085398 -0.443112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.329335 0.000000 3 F 1.329335 2.170795 0.000000 4 F 1.329335 2.170795 2.170795 0.000000 5 F 1.329335 2.170795 2.170795 2.170795 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.767492 0.767492 0.767492 3 9 0 -0.767492 -0.767492 0.767492 4 9 0 -0.767492 0.767492 -0.767492 5 9 0 0.767492 -0.767492 -0.767492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6449804 5.6449804 5.6449804 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75703 -24.75703 -24.75703 -24.75703 -10.52434 Alpha occ. eigenvalues -- -1.36794 -1.25479 -1.25479 -1.25479 -0.72560 Alpha occ. eigenvalues -- -0.63214 -0.63214 -0.63214 -0.49654 -0.49654 Alpha occ. eigenvalues -- -0.47182 -0.47182 -0.47182 -0.42856 -0.42856 Alpha occ. eigenvalues -- -0.42856 Alpha virt. eigenvalues -- 0.17896 0.18758 0.18758 0.18758 0.47022 Alpha virt. eigenvalues -- 0.47022 0.47022 0.48275 0.99557 0.99557 Alpha virt. eigenvalues -- 1.03900 1.03900 1.03900 1.12192 1.29863 Alpha virt. eigenvalues -- 1.29863 1.29863 1.31877 1.31877 1.36742 Alpha virt. eigenvalues -- 1.36742 1.36742 1.54363 1.54363 1.54363 Alpha virt. eigenvalues -- 1.80187 1.80187 1.80187 1.82205 1.82205 Alpha virt. eigenvalues -- 1.92329 1.92329 1.92329 1.94166 1.94166 Alpha virt. eigenvalues -- 1.94166 2.03268 2.03268 2.03268 2.27695 Alpha virt. eigenvalues -- 2.54116 2.54116 2.54116 2.78349 2.78349 Alpha virt. eigenvalues -- 2.97983 3.02337 3.02337 3.02337 4.27462 Alpha virt. eigenvalues -- 4.27462 4.27462 4.32932 5.77576 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.759767 0.322590 0.322590 0.322590 0.322590 2 F 0.322590 9.030210 -0.038444 -0.038444 -0.038444 3 F 0.322590 -0.038444 9.030210 -0.038444 -0.038444 4 F 0.322590 -0.038444 -0.038444 9.030210 -0.038444 5 F 0.322590 -0.038444 -0.038444 -0.038444 9.030210 Mulliken charges: 1 1 C 0.949874 2 F -0.237468 3 F -0.237468 4 F -0.237468 5 F -0.237468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.949874 2 F -0.237468 3 F -0.237468 4 F -0.237468 5 F -0.237468 Electronic spatial extent (au): = 282.0733 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= -24.6113 YY= -24.6113 ZZ= -24.6113 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= -0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.8449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.2086 YYYY= -79.2086 ZZZZ= -79.2086 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -26.2573 XXZZ= -26.2573 YYZZ= -26.2573 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.044573276408D+02 E-N=-1.448981757920D+03 KE= 4.345237488809D+02 Symmetry A KE= 1.312160989503D+02 Symmetry B1 KE= 1.011025499769D+02 Symmetry B2 KE= 1.011025499769D+02 Symmetry B3 KE= 1.011025499769D+02 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C F,1,B1 F,1,B2,2,A1 F,1,B3,2,A2,3,D1,0 F,1,B4,2,A3,3,D2,0 Variables: B1=1.32933507 B2=1.32933507 B3=1.32933507 B4=1.32933507 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C1F4\CESCHWARZ\16-Jun-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CF4\\0,1\C,0.,0.,0.\F ,0.,0.,1.3293350742\F,1.2533091273,0.,-0.4431116914\F,-0.6266545636,-1 .085397543,-0.4431116914\F,-0.6266545636,1.085397543,-0.4431116914\\Ve rsion=ES64L-G16RevC.01\State=1-A1\HF=-437.4762727\RMSD=8.500e-09\RMSF= 9.597e-06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C 3(F1)]\\@ The archive entry for this job was punched. "ANNA, YOU MUSN'T SPEAK OF OXIDIZED MURIATIC ACID ANYMORE, FROM NOW ON YOU MUST SAY CHLORINE." -- JENS JACOB BERZELIUS, IN 1820, TO HIS COOK, WHO HAD COMPLAINED OF THE SMELL OF THE FLASK SHE WAS CLEANING. Job cpu time: 0 days 0 hours 0 minutes 16.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:02:28 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=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-13362/485831/Gau-15464.chk" --- CF4 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. F,0,0.,0.,1.3293350742 F,0,1.2533091273,0.,-0.4431116914 F,0,-0.6266545636,-1.085397543,-0.4431116914 F,0,-0.6266545636,1.085397543,-0.4431116914 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3293 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3293 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3293 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.3293 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 6 0 0.000000 -0.000000 0.000000 2 9 0 -0.000000 -0.000000 1.329335 3 9 0 1.253309 -0.000000 -0.443112 4 9 0 -0.626655 -1.085398 -0.443112 5 9 0 -0.626655 1.085398 -0.443112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.329335 0.000000 3 F 1.329335 2.170795 0.000000 4 F 1.329335 2.170795 2.170795 0.000000 5 F 1.329335 2.170795 2.170795 2.170795 0.000000 Stoichiometry CF4 Framework group TD[O(C),4C3(F)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 9 0 0.767492 0.767492 0.767492 3 9 0 -0.767492 -0.767492 0.767492 4 9 0 -0.767492 0.767492 -0.767492 5 9 0 0.767492 -0.767492 -0.767492 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6449804 5.6449804 5.6449804 Standard basis: 6-31G(d) (6D, 7F) There are 21 symmetry adapted cartesian basis functions of A symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted cartesian basis functions of B3 symmetry. There are 21 symmetry adapted basis functions of A symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of B3 symmetry. 75 basis functions, 140 primitive gaussians, 75 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 204.4573276408 Hartrees. NAtoms= 5 NActive= 5 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. One-electron integrals computed using PRISM. NBasis= 75 RedAO= T EigKep= 1.88D-03 NBF= 21 18 18 18 NBsUse= 75 1.00D-06 EigRej= -1.00D+00 NBFU= 21 18 18 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/485831/Gau-15464.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=5088548. 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) = -437.476272689 A.U. after 1 cycles NFock= 1 Conv=0.57D-09 -V/T= 2.0068 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 75 NBasis= 75 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 75 NOA= 21 NOB= 21 NVA= 54 NVB= 54 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=5090982. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.26D-14 1.11D-08 XBig12= 5.06D+00 8.74D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.26D-14 1.11D-08 XBig12= 9.33D-01 2.67D-01. 9 vectors produced by pass 2 Test12= 1.26D-14 1.11D-08 XBig12= 1.09D-02 2.80D-02. 9 vectors produced by pass 3 Test12= 1.26D-14 1.11D-08 XBig12= 2.66D-04 3.51D-03. 9 vectors produced by pass 4 Test12= 1.26D-14 1.11D-08 XBig12= 1.85D-06 4.68D-04. 9 vectors produced by pass 5 Test12= 1.26D-14 1.11D-08 XBig12= 1.36D-09 8.40D-06. 5 vectors produced by pass 6 Test12= 1.26D-14 1.11D-08 XBig12= 1.45D-12 4.16D-07. 1 vectors produced by pass 7 Test12= 1.26D-14 1.11D-08 XBig12= 2.02D-15 1.27D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 60 with 9 vectors. Isotropic polarizability for W= 0.000000 13.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T1) (T1) (T1) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T1) (T1) (A1) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.75703 -24.75703 -24.75703 -24.75703 -10.52434 Alpha occ. eigenvalues -- -1.36794 -1.25479 -1.25479 -1.25479 -0.72560 Alpha occ. eigenvalues -- -0.63214 -0.63214 -0.63214 -0.49654 -0.49654 Alpha occ. eigenvalues -- -0.47182 -0.47182 -0.47182 -0.42856 -0.42856 Alpha occ. eigenvalues -- -0.42856 Alpha virt. eigenvalues -- 0.17896 0.18758 0.18758 0.18758 0.47022 Alpha virt. eigenvalues -- 0.47022 0.47022 0.48275 0.99557 0.99557 Alpha virt. eigenvalues -- 1.03900 1.03900 1.03900 1.12192 1.29863 Alpha virt. eigenvalues -- 1.29863 1.29863 1.31877 1.31877 1.36742 Alpha virt. eigenvalues -- 1.36742 1.36742 1.54363 1.54363 1.54363 Alpha virt. eigenvalues -- 1.80187 1.80187 1.80187 1.82205 1.82205 Alpha virt. eigenvalues -- 1.92329 1.92329 1.92329 1.94166 1.94166 Alpha virt. eigenvalues -- 1.94166 2.03268 2.03268 2.03268 2.27695 Alpha virt. eigenvalues -- 2.54116 2.54116 2.54116 2.78349 2.78349 Alpha virt. eigenvalues -- 2.97983 3.02337 3.02337 3.02337 4.27462 Alpha virt. eigenvalues -- 4.27462 4.27462 4.32932 5.77576 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 3.759767 0.322590 0.322590 0.322590 0.322590 2 F 0.322590 9.030210 -0.038444 -0.038444 -0.038444 3 F 0.322590 -0.038444 9.030210 -0.038444 -0.038444 4 F 0.322590 -0.038444 -0.038444 9.030210 -0.038444 5 F 0.322590 -0.038444 -0.038444 -0.038444 9.030210 Mulliken charges: 1 1 C 0.949874 2 F -0.237468 3 F -0.237468 4 F -0.237468 5 F -0.237468 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.949874 2 F -0.237468 3 F -0.237468 4 F -0.237468 5 F -0.237468 APT charges: 1 1 C 2.001810 2 F -0.500452 3 F -0.500452 4 F -0.500452 5 F -0.500452 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 2.001810 2 F -0.500452 3 F -0.500452 4 F -0.500452 5 F -0.500452 Electronic spatial extent (au): = 282.0733 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= -24.6113 YY= -24.6113 ZZ= -24.6113 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= -0.0000 ZZ= 0.0000 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= -0.8449 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.2086 YYYY= -79.2086 ZZZZ= -79.2086 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -26.2573 XXZZ= -26.2573 YYZZ= -26.2573 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 2.044573276408D+02 E-N=-1.448981758064D+03 KE= 4.345237490384D+02 Symmetry A KE= 1.312160989794D+02 Symmetry B1 KE= 1.011025500197D+02 Symmetry B2 KE= 1.011025500197D+02 Symmetry B3 KE= 1.011025500197D+02 Exact polarizability: 13.591 -0.000 13.591 -0.000 0.000 13.591 Approx polarizability: 18.494 0.000 18.494 0.000 0.000 18.494 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 --- -13.1574 -13.1572 -13.1572 -0.0016 -0.0016 -0.0016 Low frequencies --- 424.0129 424.0129 616.8468 Diagonal vibrational polarizability: 6.4281696 6.4281696 6.4281696 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E E T2 Frequencies -- 424.0129 424.0129 616.8468 Red. masses -- 18.9984 18.9984 18.1841 Frc consts -- 2.0125 2.0125 4.0766 IR Inten -- 0.0000 0.0000 4.5132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.34 -0.01 -0.04 2 9 -0.21 -0.20 0.41 -0.35 0.35 -0.00 -0.11 0.29 0.32 3 9 0.21 0.20 0.41 0.35 -0.35 -0.00 -0.02 0.37 -0.31 4 9 0.21 -0.20 -0.41 0.35 0.35 0.00 -0.08 -0.28 0.35 5 9 -0.21 0.20 -0.41 -0.35 -0.35 0.00 0.00 -0.37 -0.33 4 5 6 T2 T2 A1 Frequencies -- 616.8468 616.8468 906.3949 Red. masses -- 18.1841 18.1841 18.9984 Frc consts -- 4.0766 4.0766 9.1961 IR Inten -- 4.5132 4.5132 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.34 -0.02 -0.34 -0.02 -0.00 -0.00 -0.00 2 9 0.30 0.37 -0.03 -0.34 0.02 -0.34 0.29 0.29 0.29 3 9 -0.35 -0.28 -0.08 -0.31 0.06 0.35 -0.29 -0.29 0.29 4 9 0.34 -0.37 0.01 0.31 0.09 0.32 -0.29 0.29 -0.29 5 9 -0.31 0.29 -0.11 0.35 0.05 -0.31 0.29 -0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 1305.9929 1305.9929 1305.9929 Red. masses -- 13.0225 13.0225 13.0225 Frc consts -- 13.0866 13.0866 13.0866 IR Inten -- 387.1831 387.1831 387.1831 Atom AN X Y Z X Y Z X Y Z 1 6 0.38 0.81 0.22 0.78 -0.43 0.25 -0.33 -0.08 0.86 2 9 -0.16 -0.19 -0.15 -0.11 -0.03 -0.07 -0.02 -0.04 -0.10 3 9 -0.12 -0.14 0.08 -0.06 0.02 -0.01 0.14 0.13 -0.17 4 9 -0.00 -0.07 0.01 -0.19 0.17 -0.15 -0.04 0.06 -0.11 5 9 0.04 -0.11 -0.08 -0.14 0.12 0.07 0.13 -0.10 -0.16 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 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 Atom 5 has atomic number 9 and mass 18.99840 Molecular mass: 87.99361 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 319.707258 319.707258 319.707258 X 0.603288 0.789864 -0.110264 Y 0.624113 -0.553653 -0.551318 Z 0.496514 -0.263787 0.826977 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 0.27092 0.27092 0.27092 Rotational constants (GHZ): 5.64498 5.64498 5.64498 Zero-point vibrational energy 44997.2 (Joules/Mol) 10.75458 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 610.06 610.06 887.50 887.50 887.50 (Kelvin) 1304.10 1879.03 1879.03 1879.03 Zero-point correction= 0.017139 (Hartree/Particle) Thermal correction to Energy= 0.021083 Thermal correction to Enthalpy= 0.022027 Thermal correction to Gibbs Free Energy= -0.007731 Sum of electronic and zero-point Energies= -437.459134 Sum of electronic and thermal Energies= -437.455190 Sum of electronic and thermal Enthalpies= -437.454246 Sum of electronic and thermal Free Energies= -437.484004 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.230 12.713 62.631 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.337 Rotational 0.889 2.981 20.056 Vibrational 11.452 6.752 3.238 Vibration 1 0.786 1.418 0.878 Vibration 2 0.786 1.418 0.878 Vibration 3 0.977 0.996 0.422 Vibration 4 0.977 0.996 0.422 Vibration 5 0.977 0.996 0.422 Q Log10(Q) Ln(Q) Total Bot 0.359747D+04 3.555998 8.187987 Total V=0 0.274892D+12 11.439162 26.339643 Vib (Bot) 0.205624D-07 -7.686926 -17.699802 Vib (Bot) 1 0.412839D+00 -0.384219 -0.884697 Vib (Bot) 2 0.412839D+00 -0.384219 -0.884697 Vib (Bot) 3 0.237866D+00 -0.623668 -1.436048 Vib (Bot) 4 0.237866D+00 -0.623668 -1.436048 Vib (Bot) 5 0.237866D+00 -0.623668 -1.436048 Vib (V=0) 0.157122D+01 0.196238 0.451855 Vib (V=0) 1 0.114841D+01 0.060097 0.138379 Vib (V=0) 2 0.114841D+01 0.060097 0.138379 Vib (V=0) 3 0.105370D+01 0.022716 0.052305 Vib (V=0) 4 0.105370D+01 0.022716 0.052305 Vib (V=0) 5 0.105370D+01 0.022716 0.052305 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324437D+08 7.511131 17.295017 Rotational 0.539254D+04 3.731793 8.592771 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.000000000 -0.000000000 2 9 0.000000000 -0.000000000 -0.000018590 3 9 -0.000017527 -0.000000000 0.000006197 4 9 0.000008763 0.000015178 0.000006197 5 9 0.000008763 -0.000015178 0.000006197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018590 RMS 0.000009600 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018590 RMS 0.000009937 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.43653 R2 0.05138 0.43653 R3 0.05138 0.05138 0.43653 R4 0.05138 0.05138 0.05138 0.43653 A1 0.00860 0.00860 -0.00540 -0.01180 0.04432 A2 0.01348 -0.00348 0.01501 -0.02501 -0.01409 A3 0.02635 -0.02115 -0.02341 0.01821 -0.02727 A4 -0.00348 0.01348 0.01501 -0.02501 -0.01409 A5 -0.02115 0.02635 -0.02341 0.01821 -0.02727 A6 -0.02381 -0.02381 0.02221 0.02541 0.03840 D1 -0.01666 -0.01666 -0.01176 0.04509 -0.03702 D2 0.01372 0.01372 -0.03529 0.00784 0.02088 D3 -0.01807 0.03179 -0.01764 0.00392 0.01044 D4 -0.03179 0.01807 0.01764 -0.00392 -0.01044 A2 A3 A4 A5 A6 A2 0.08921 A3 -0.05096 0.17404 A4 0.00534 0.03573 0.08921 A5 0.03573 -0.07496 -0.05096 0.17404 A6 -0.06524 -0.05658 -0.06524 -0.05658 0.20524 D1 -0.04065 0.04272 -0.04065 0.04272 0.03287 D2 -0.02658 0.02728 -0.02658 0.02728 -0.02227 D3 -0.03810 -0.00951 0.01152 0.03679 -0.01113 D4 -0.01152 -0.03679 0.03810 0.00951 0.01113 D1 D2 D3 D4 D1 0.09513 D2 0.00698 0.05898 D3 0.00349 0.02949 0.05931 D4 -0.00349 -0.02949 0.02982 0.05931 ITU= 0 Eigenvalues --- 0.10611 0.12073 0.18405 0.27445 0.27537 Eigenvalues --- 0.41195 0.41199 0.41958 0.59067 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001682 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.32D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51208 -0.00002 0.00000 -0.00003 -0.00003 2.51205 R2 2.51208 -0.00002 0.00000 -0.00003 -0.00003 2.51205 R3 2.51208 -0.00002 0.00000 -0.00003 -0.00003 2.51205 R4 2.51208 -0.00002 0.00000 -0.00003 -0.00003 2.51205 A1 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063 A2 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A6 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 -0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 -0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000031 0.001800 YES RMS Displacement 0.000017 0.001200 YES Predicted change in Energy=-1.170126D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3293 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3293 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3293 -DE/DX = 0.0 ! ! R4 R(1,5) 1.3293 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -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 0.135913D+02 0.201402D+01 0.224090D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.135913D+02 0.201402D+01 0.224090D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.135913D+02 0.201402D+01 0.224090D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.135913D+02 0.201402D+01 0.224090D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C1F4\CESCHWARZ\16-Jun-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\CF4\\0,1\C,0.,0.,0.\F,0.,0.,1.3293350742\F,1.2533091273,0.,-0.44311 16914\F,-0.6266545636,-1.085397543,-0.4431116914\F,-0.6266545636,1.085 397543,-0.4431116914\\Version=ES64L-G16RevC.01\State=1-A1\HF=-437.4762 727\RMSD=5.661e-10\RMSF=9.600e-06\ZeroPoint=0.0171385\Thermal=0.021082 7\ETot=-437.4551899\HTot=-437.4542458\GTot=-437.4840037\Dipole=0.,0.,0 .\DipoleDeriv=2.0018099,0.,0.,0.,2.0018099,0.,0.,0.,2.0018099,-0.31095 5,0.,0.,0.,-0.310955,0.,0.,0.,-0.8794474,-0.8162816,0.,0.1786599,0.,-0 .310955,0.,0.1786599,0.,-0.3741208,-0.4372867,-0.2188128,-0.08933,-0.2 188128,-0.6899499,-0.154724,-0.08933,-0.154724,-0.3741208,-0.4372867,0 .2188128,-0.08933,0.2188128,-0.6899499,0.154724,-0.08933,0.154724,-0.3 741208\Polar=13.5912901,0.,13.5912901,0.,0.,13.5912901\Quadrupole=0.,0 .,0.,0.,0.,0.\PG=TD [O(C1),4C3(F1)]\NImag=0\\0.62272320,0.,0.62272320, 0.,0.,0.62272320,-0.08487525,0.,0.,0.08056992,0.,-0.08487525,0.,0.,0.0 8056992,0.,0.,-0.29729189,0.,0.,0.43652868,-0.27369005,0.,0.06675611,- 0.01313156,0.,0.03808728,0.39697770,0.,-0.08487525,0.,0.,0.01600177,0. ,0.,0.08056992,0.06675611,0.,-0.10847710,0.05604477,0.,-0.04641226,-0. 11186704,0.,0.12012089,-0.13207895,-0.08175921,-0.03337806,0.00871844, -0.01261510,-0.01904364,-0.05507805,-0.04996540,-0.00546692,0.15967187 ,-0.08175921,-0.22648635,-0.05781249,-0.01261510,-0.00584823,-0.032984 55,-0.03530316,-0.00584823,-0.00089878,0.13700859,0.31787576,-0.033378 06,-0.05781249,-0.10847710,-0.02802239,-0.04853620,-0.04641226,0.00351 183,0.00428510,0.01738423,0.05593352,0.09687970,0.12012090,-0.13207895 ,0.08175921,-0.03337806,0.00871844,0.01261510,-0.01904364,-0.05507805, 0.04996540,-0.00546692,0.01876669,-0.00733112,0.00195509,0.15967187,0. 08175921,-0.22648635,0.05781249,0.01261510,-0.00584823,0.03298455,0.03 530316,-0.00584823,0.00089878,0.00733112,-0.07969297,0.00518388,-0.137 00859,0.31787576,-0.03337806,0.05781249,-0.10847710,-0.02802239,0.0485 3620,-0.04641226,0.00351183,-0.00428510,0.01738423,0.00195509,-0.00518 388,0.01738423,0.05593352,-0.09687970,0.12012090\\0.,0.,0.,0.,0.,0.000 01859,0.00001753,0.,-0.00000620,-0.00000876,-0.00001518,-0.00000620,-0 .00000876,0.00001518,-0.00000620\\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 24.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:02:53 2020.