Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385848/Gau-940401.inp" -scrdir="/scratch/webmo-1704971/385848/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 940403. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=-5/1,2,3; 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=-5/1,2,3; 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; --------------- CHF3 fluoroform --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C F 1 B1 F 1 B2 2 A1 F 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.49 B2 1.49 B3 1.49 B4 1.09 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) 1.09 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 1 0 -0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- 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 H 1.090000 2.119182 2.119182 2.119182 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.362353 2 9 0 -0.000000 1.404785 -0.134314 3 9 0 1.216580 -0.702393 -0.134314 4 9 0 -1.216580 -0.702393 -0.134314 5 1 0 0.000000 0.000000 1.452353 --------------------------------------------------------------------- Rotational constants (GHZ): 8.2959307 8.2959307 4.4932319 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 120.0387270836 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 114 RedAO= T EigKep= 3.69D-03 NBF= 70 44 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 70 44 ExpMin= 4.38D-02 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 (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=36658396. 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) = -338.312473200 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.73460 -24.73460 -24.73460 -10.47176 -1.26398 Alpha occ. eigenvalues -- -1.21531 -1.21531 -0.74648 -0.58834 -0.57488 Alpha occ. eigenvalues -- -0.57488 -0.47018 -0.47018 -0.44898 -0.44898 Alpha occ. eigenvalues -- -0.43515 -0.42925 Alpha virt. eigenvalues -- -0.01936 0.00026 0.00026 0.00092 0.06116 Alpha virt. eigenvalues -- 0.07548 0.07548 0.13494 0.20528 0.20528 Alpha virt. eigenvalues -- 0.22238 0.22238 0.25085 0.26617 0.30623 Alpha virt. eigenvalues -- 0.31219 0.31219 0.32525 0.38196 0.38196 Alpha virt. eigenvalues -- 0.44653 0.52070 0.52070 0.62415 0.72108 Alpha virt. eigenvalues -- 0.72108 0.87385 1.02096 1.06653 1.06653 Alpha virt. eigenvalues -- 1.27692 1.27692 1.29287 1.29287 1.32056 Alpha virt. eigenvalues -- 1.34322 1.38774 1.40932 1.40932 1.60241 Alpha virt. eigenvalues -- 1.60241 1.80615 1.80615 1.87378 1.93334 Alpha virt. eigenvalues -- 1.94496 1.95609 1.95609 2.00316 2.01097 Alpha virt. eigenvalues -- 2.01097 2.15390 2.21828 2.21828 2.30560 Alpha virt. eigenvalues -- 2.30560 2.39648 2.53276 2.75187 2.75187 Alpha virt. eigenvalues -- 2.77467 3.12150 3.19945 3.19945 3.28498 Alpha virt. eigenvalues -- 3.28498 3.94792 3.94792 4.02765 6.22700 Alpha virt. eigenvalues -- 6.22700 6.25960 6.26666 6.26666 6.30859 Alpha virt. eigenvalues -- 6.33872 6.42191 6.42191 8.97864 8.98762 Alpha virt. eigenvalues -- 8.98762 9.01486 9.04253 9.04253 9.08281 Alpha virt. eigenvalues -- 9.11334 9.11334 9.24952 9.41118 9.41118 Alpha virt. eigenvalues -- 9.45180 9.60717 9.60717 23.55590 66.73379 Alpha virt. eigenvalues -- 66.73379 66.77297 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.303541 0.218366 0.218366 0.218366 0.426517 2 F 0.218366 9.094894 -0.002684 -0.002684 -0.038166 3 F 0.218366 -0.002684 9.094894 -0.002684 -0.038166 4 F 0.218366 -0.002684 -0.002684 9.094894 -0.038166 5 H 0.426517 -0.038166 -0.038166 -0.038166 0.493644 Mulliken charges: 1 1 C 0.614843 2 F -0.269727 3 F -0.269727 4 F -0.269727 5 H 0.194337 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.809181 2 F -0.269727 3 F -0.269727 4 F -0.269727 Electronic spatial extent (au): = 250.9177 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0704 Tot= 2.0704 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.3766 YY= -23.3766 ZZ= -18.5583 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6061 YY= -1.6061 ZZ= 3.2122 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.3421 ZZZ= 1.5191 XYY= 0.0000 XXY= 1.3421 XXZ= -0.6840 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6840 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.7736 YYYY= -105.7736 ZZZZ= -22.8942 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.5599 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.2579 XXZZ= -22.1770 YYZZ= -22.1770 XXYZ= 0.5599 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.200387270836D+02 E-N=-1.044761180352D+03 KE= 3.366197116868D+02 Symmetry A' KE= 2.289015302893D+02 Symmetry A" KE= 1.077181813974D+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 0.029281792 0.050717551 0.020705354 2 9 0.003438401 0.005955485 -0.088095251 3 9 -0.081910865 0.005955485 0.032606839 4 9 0.046113034 -0.067959147 0.032606839 5 1 0.003077638 0.005330626 0.002176219 ------------------------------------------------------------------- Cartesian Forces: Max 0.088095251 RMS 0.042681158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.088095251 RMS 0.041076582 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 0.34813 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 0.16000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.07082 0.07773 0.10660 0.18250 0.18426 Eigenvalues --- 0.33450 0.33450 0.33450 0.34813 RFO step: Lambda=-6.07353521D-02 EMin= 7.08210701D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.763 Iteration 1 RMS(Cart)= 0.08409241 RMS(Int)= 0.00133933 Iteration 2 RMS(Cart)= 0.00112819 RMS(Int)= 0.00038473 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00038473 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038473 ClnCor: largest displacement from symmetrization is 3.61D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81569 -0.08810 0.00000 -0.17003 -0.16937 2.64632 R2 2.81569 -0.08810 0.00000 -0.17003 -0.16937 2.64632 R3 2.81569 -0.08810 0.00000 -0.17003 -0.16937 2.64632 R4 2.05980 -0.00653 0.00000 -0.01218 -0.01218 2.04762 A1 1.91063 -0.00293 0.00000 -0.01916 -0.02284 1.88780 A2 1.91063 -0.00621 0.00000 -0.02436 -0.02284 1.88780 A3 1.91063 0.00452 0.00000 0.02229 0.02232 1.93295 A4 1.91063 -0.00621 0.00000 -0.02436 -0.02284 1.88780 A5 1.91063 0.00452 0.00000 0.02229 0.02232 1.93295 A6 1.91063 0.00631 0.00000 0.02330 0.02232 1.93295 D1 2.09440 -0.01119 0.00000 -0.05330 -0.05359 2.04080 D2 -2.09440 -0.00195 0.00000 -0.00383 0.00000 -2.09440 D3 2.09440 -0.00097 0.00000 -0.00192 0.00000 2.09440 D4 -2.09440 0.00097 0.00000 0.00192 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.088095 0.000450 NO RMS Force 0.041077 0.000300 NO Maximum Displacement 0.170784 0.001800 NO RMS Displacement 0.083378 0.001200 NO Predicted change in Energy=-3.139666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000564 -0.000977 -0.000399 2 9 0 0.015062 0.026088 1.399625 3 9 0 1.324600 0.026088 -0.452341 4 9 0 -0.639707 1.160181 -0.452341 5 1 0 -0.511356 -0.885695 -0.361584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.400373 0.000000 3 F 1.400373 2.268186 0.000000 4 F 1.400373 2.268186 2.268186 0.000000 5 H 1.083554 2.051907 2.051907 2.051907 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.362124 2 9 0 0.000000 1.309538 -0.134016 3 9 0 1.134093 -0.654769 -0.134016 4 9 0 -1.134093 -0.654769 -0.134016 5 1 0 -0.000000 -0.000000 1.445678 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4418042 9.4418042 5.1706218 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 127.8033812027 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 114 RedAO= T EigKep= 2.48D-03 NBF= 70 44 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 70 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385848/Gau-940403.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 4.38D-02 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=36658396. 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) = -338.348474875 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0038 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 0.021401621 0.037068695 0.015133231 2 9 0.000078121 0.000135309 -0.045495558 3 9 -0.042867583 0.000135309 0.015238839 4 9 0.021550972 -0.037056761 0.015238839 5 1 -0.000163131 -0.000282552 -0.000115351 ------------------------------------------------------------------- Cartesian Forces: Max 0.045495558 RMS 0.023481713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045480740 RMS 0.021066824 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= -3.60D-02 DEPred=-3.14D-02 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1063D-01 Trust test= 1.15D+00 RLast= 3.04D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.30518 R2 -0.02932 0.30518 R3 -0.02932 -0.02932 0.30518 R4 0.00469 0.00469 0.00469 0.34959 A1 -0.00647 -0.00647 -0.00647 -0.00009 0.24915 A2 -0.00134 -0.00134 -0.00134 0.00073 -0.00056 A3 -0.00021 -0.00021 -0.00021 -0.00063 0.00029 A4 -0.00134 -0.00134 -0.00134 0.00073 -0.00056 A5 -0.00021 -0.00021 -0.00021 -0.00063 0.00029 A6 -0.00297 -0.00297 -0.00297 -0.00107 0.00013 D1 0.01742 0.01742 0.01742 0.00283 0.00098 D2 0.00305 0.00305 0.00305 0.00049 0.00017 D3 0.00153 0.00153 0.00153 0.00025 0.00009 D4 -0.00153 -0.00153 -0.00153 -0.00025 -0.00009 A2 A3 A4 A5 A6 A2 0.25006 A3 -0.00016 0.16020 A4 0.00006 -0.00016 0.25006 A5 -0.00016 0.00020 -0.00016 0.16020 A6 -0.00050 0.00044 -0.00050 0.00044 0.16078 D1 0.00211 -0.00155 0.00211 -0.00155 -0.00217 D2 0.00037 -0.00027 0.00037 -0.00027 -0.00038 D3 0.00018 -0.00014 0.00018 -0.00014 -0.00019 D4 -0.00018 0.00014 -0.00018 0.00014 0.00019 D1 D2 D3 D4 D1 0.00629 D2 0.00068 0.00247 D3 0.00034 0.00006 0.00238 D4 -0.00034 -0.00006 -0.00003 0.00238 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06848 0.07402 0.11454 0.18365 0.18632 Eigenvalues --- 0.24880 0.33450 0.33450 0.35032 RFO step: Lambda=-1.81631845D-03 EMin= 6.84790021D-02 Quartic linear search produced a step of 0.63130. Iteration 1 RMS(Cart)= 0.05080309 RMS(Int)= 0.00113032 Iteration 2 RMS(Cart)= 0.00094887 RMS(Int)= 0.00047678 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00047678 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047678 ClnCor: largest displacement from symmetrization is 8.58D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64632 -0.04548 -0.10692 -0.01399 -0.11906 2.52726 R2 2.64632 -0.04548 -0.10692 -0.01399 -0.11906 2.52726 R3 2.64632 -0.04548 -0.10692 -0.01399 -0.11906 2.52726 R4 2.04762 0.00035 -0.00769 0.01623 0.00854 2.05616 A1 1.88780 -0.00052 -0.01442 0.04419 0.02133 1.90913 A2 1.88780 -0.00105 -0.01442 0.03144 0.02133 1.90913 A3 1.93295 0.00073 0.01409 -0.03437 -0.02082 1.91213 A4 1.88780 -0.00105 -0.01442 0.03144 0.02133 1.90913 A5 1.93295 0.00073 0.01409 -0.03437 -0.02082 1.91213 A6 1.93295 0.00104 0.01409 -0.03361 -0.02082 1.91213 D1 2.04080 -0.00173 -0.03383 0.08577 0.04992 2.09073 D2 -2.09440 -0.00031 0.00000 -0.01033 0.00000 -2.09440 D3 2.09440 -0.00016 0.00000 -0.00517 0.00000 2.09440 D4 -2.09440 0.00016 -0.00000 0.00517 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.045481 0.000450 NO RMS Force 0.021067 0.000300 NO Maximum Displacement 0.099799 0.001800 NO RMS Displacement 0.050177 0.001200 NO Predicted change in Energy=-1.078302D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013357 0.023135 0.009445 2 9 0 0.014360 0.024872 1.346814 3 9 0 1.274575 0.024872 -0.435399 4 9 0 -0.615747 1.116250 -0.435399 5 1 0 -0.499566 -0.865274 -0.353247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.337370 0.000000 3 F 1.337370 2.182756 0.000000 4 F 1.337370 2.182756 2.182756 0.000000 5 H 1.088074 1.986627 1.986627 1.986627 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.323509 2 9 0 -0.000000 1.260215 -0.124172 3 9 0 1.091378 -0.630107 -0.124172 4 9 0 -1.091378 -0.630107 -0.124172 5 1 0 0.000000 0.000000 1.411583 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2394255 10.2394255 5.5832846 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.1227792071 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 114 RedAO= T EigKep= 1.89D-03 NBF= 70 44 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 70 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385848/Gau-940403.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 4.38D-02 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=36658396. 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) = -338.356207622 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0027 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 -0.006614641 -0.011456894 -0.004677258 2 9 0.002220785 0.003846512 0.003001382 3 9 0.003569991 0.003846512 0.001093315 4 9 0.001546181 0.005014959 0.001093315 5 1 -0.000722316 -0.001251088 -0.000510755 ------------------------------------------------------------------- Cartesian Forces: Max 0.011456894 RMS 0.004362308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006465049 RMS 0.003038315 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 1 2 3 DE= -7.73D-03 DEPred=-1.08D-02 R= 7.17D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 8.4853D-01 6.5559D-01 Trust test= 7.17D-01 RLast= 2.19D-01 DXMaxT set to 6.56D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.35970 R2 0.02521 0.35970 R3 0.02521 0.02521 0.35970 R4 0.01216 0.01216 0.01216 0.35001 A1 0.01145 0.01145 0.01145 0.00025 0.24693 A2 0.00801 0.00801 0.00801 0.00076 -0.00211 A3 -0.00427 -0.00427 -0.00427 -0.00058 0.00112 A4 0.00801 0.00801 0.00801 0.00076 -0.00211 A5 -0.00427 -0.00427 -0.00427 -0.00058 0.00112 A6 -0.00242 -0.00242 -0.00242 -0.00085 0.00061 D1 -0.01161 -0.01161 -0.01161 0.00173 0.00321 D2 -0.00205 -0.00205 -0.00205 0.00030 0.00057 D3 -0.00103 -0.00103 -0.00103 0.00015 0.00029 D4 0.00103 0.00103 0.00103 -0.00015 -0.00029 A2 A3 A4 A5 A6 A2 0.24897 A3 0.00042 0.15988 A4 -0.00103 0.00042 0.24897 A5 0.00042 -0.00012 0.00042 0.15988 A6 -0.00016 0.00026 -0.00016 0.00026 0.16067 D1 0.00365 -0.00237 0.00365 -0.00237 -0.00261 D2 0.00064 -0.00042 0.00064 -0.00042 -0.00046 D3 0.00032 -0.00021 0.00032 -0.00021 -0.00023 D4 -0.00032 0.00021 -0.00032 0.00021 0.00023 D1 D2 D3 D4 D1 0.00395 D2 0.00026 0.00239 D3 0.00013 0.00002 0.00236 D4 -0.00013 -0.00002 -0.00001 0.00236 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07113 0.07748 0.11170 0.18258 0.18552 Eigenvalues --- 0.33450 0.33450 0.34338 0.41687 RFO step: Lambda=-7.09839214D-04 EMin= 7.11283333D-02 Quartic linear search produced a step of -0.08330. Iteration 1 RMS(Cart)= 0.01949240 RMS(Int)= 0.00055953 Iteration 2 RMS(Cart)= 0.00039387 RMS(Int)= 0.00040277 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00040277 ClnCor: largest displacement from symmetrization is 5.45D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52726 0.00301 0.00992 -0.00378 0.00629 2.53355 R2 2.52726 0.00301 0.00992 -0.00378 0.00629 2.53355 R3 2.52726 0.00301 0.00992 -0.00378 0.00629 2.53355 R4 2.05616 0.00153 -0.00071 0.00514 0.00443 2.06059 A1 1.90913 -0.00171 -0.00178 -0.02194 -0.02506 1.88407 A2 1.90913 -0.00361 -0.00178 -0.02306 -0.02506 1.88407 A3 1.91213 0.00262 0.00173 0.02261 0.02437 1.93650 A4 1.90913 -0.00361 -0.00178 -0.02306 -0.02506 1.88407 A5 1.91213 0.00262 0.00173 0.02261 0.02437 1.93650 A6 1.91213 0.00366 0.00173 0.02264 0.02437 1.93650 D1 2.09073 -0.00647 -0.00416 -0.05479 -0.05826 2.03247 D2 -2.09440 -0.00113 0.00000 -0.00090 0.00000 -2.09440 D3 2.09440 -0.00056 -0.00000 -0.00045 0.00000 2.09440 D4 -2.09440 0.00056 -0.00000 0.00045 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.006465 0.000450 NO RMS Force 0.003038 0.000300 NO Maximum Displacement 0.032324 0.001800 NO RMS Displacement 0.019594 0.001200 NO Predicted change in Energy=-4.544733D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004585 0.007942 0.003242 2 9 0 0.021926 0.037977 1.343490 3 9 0 1.273963 0.037977 -0.427158 4 9 0 -0.604093 1.122273 -0.427158 5 1 0 -0.509442 -0.882379 -0.360230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.340696 0.000000 3 F 1.340696 2.168592 0.000000 4 F 1.340696 2.168592 2.168592 0.000000 5 H 1.090416 2.008001 2.008001 2.008001 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 0.348666 2 9 0 0.000000 1.252037 -0.130781 3 9 0 1.084296 -0.626019 -0.130781 4 9 0 -1.084296 -0.626019 -0.130781 5 1 0 -0.000000 -0.000000 1.439082 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2831592 10.2831592 5.6564550 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.2657088431 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 114 RedAO= T EigKep= 1.88D-03 NBF= 70 44 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 70 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385848/Gau-940403.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) ExpMin= 4.38D-02 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=36658396. 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) = -338.356422615 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0027 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 0.002256631 0.003908600 0.001595679 2 9 -0.001280705 -0.002218246 0.001561408 3 9 0.001045208 -0.002218246 -0.001727929 4 9 -0.002443661 -0.000203947 -0.001727929 5 1 0.000422527 0.000731839 0.000298772 ------------------------------------------------------------------- Cartesian Forces: Max 0.003908600 RMS 0.001838760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003655366 RMS 0.001743730 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.15D-04 DEPred=-4.54D-04 R= 4.73D-01 Trust test= 4.73D-01 RLast= 8.48D-02 DXMaxT set to 6.56D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36218 R2 0.02769 0.36218 R3 0.02769 0.02769 0.36218 R4 0.01074 0.01074 0.01074 0.35090 A1 0.00557 0.00557 0.00557 0.00438 0.20537 A2 0.00720 0.00720 0.00720 0.00051 -0.03789 A3 -0.00464 -0.00464 -0.00464 0.00031 0.02242 A4 0.00720 0.00720 0.00720 0.00051 -0.03789 A5 -0.00464 -0.00464 -0.00464 0.00031 0.02242 A6 -0.00564 -0.00564 -0.00564 0.00251 0.01864 D1 0.00505 0.00505 0.00505 -0.01256 0.02135 D2 0.00093 0.00093 0.00093 -0.00227 0.00397 D3 0.00047 0.00047 0.00047 -0.00113 0.00199 D4 -0.00047 -0.00047 -0.00047 0.00113 -0.00199 A2 A3 A4 A5 A6 A2 0.22591 A3 0.01260 0.15387 A4 -0.02409 0.01260 0.22591 A5 0.01260 -0.00613 0.01260 0.15387 A6 0.00487 -0.00063 0.00487 -0.00063 0.16709 D1 0.04489 -0.03205 0.04489 -0.03205 -0.04523 D2 0.00813 -0.00579 0.00813 -0.00579 -0.00812 D3 0.00406 -0.00289 0.00406 -0.00289 -0.00406 D4 -0.00406 0.00289 -0.00406 0.00289 0.00406 D1 D2 D3 D4 D1 0.08086 D2 0.01387 0.00480 D3 0.00694 0.00123 0.00296 D4 -0.00694 -0.00123 -0.00061 0.00296 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06921 0.07343 0.15269 0.18382 0.21962 Eigenvalues --- 0.33450 0.33450 0.34742 0.42468 RFO step: Lambda=-2.95676792D-05 EMin= 6.92093765D-02 Quartic linear search produced a step of -0.33842. Iteration 1 RMS(Cart)= 0.00769245 RMS(Int)= 0.00010019 Iteration 2 RMS(Cart)= 0.00004179 RMS(Int)= 0.00008946 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008946 ClnCor: largest displacement from symmetrization is 2.50D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53355 0.00149 -0.00213 0.00479 0.00264 2.53618 R2 2.53355 0.00149 -0.00213 0.00479 0.00264 2.53618 R3 2.53355 0.00149 -0.00213 0.00479 0.00264 2.53618 R4 2.06059 -0.00090 -0.00150 -0.00061 -0.00211 2.05848 A1 1.88407 0.00111 0.00848 0.00016 0.00900 1.89307 A2 1.88407 0.00225 0.00848 0.00053 0.00900 1.89307 A3 1.93650 -0.00155 -0.00825 -0.00033 -0.00862 1.92789 A4 1.88407 0.00225 0.00848 0.00053 0.00900 1.89307 A5 1.93650 -0.00155 -0.00825 -0.00033 -0.00862 1.92789 A6 1.93650 -0.00221 -0.00825 -0.00050 -0.00862 1.92789 D1 2.03247 0.00366 0.01971 0.00074 0.02030 2.05277 D2 -2.09440 0.00066 0.00000 0.00023 0.00000 -2.09440 D3 2.09440 0.00033 0.00000 0.00011 0.00000 2.09440 D4 -2.09440 -0.00033 0.00000 -0.00011 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.003655 0.000450 NO RMS Force 0.001744 0.000300 NO Maximum Displacement 0.010962 0.001800 NO RMS Displacement 0.007655 0.001200 NO Predicted change in Energy=-9.339182D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007408 0.012831 0.005238 2 9 0 0.018987 0.032886 1.347129 3 9 0 1.276414 0.032886 -0.431142 4 9 0 -0.609727 1.121850 -0.431142 5 1 0 -0.506093 -0.876578 -0.357862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.342091 0.000000 3 F 1.342091 2.177929 0.000000 4 F 1.342091 2.177929 2.177929 0.000000 5 H 1.089299 2.002455 2.002455 2.002455 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.340506 2 9 0 -0.000000 1.257428 -0.128624 3 9 0 1.088965 -0.628714 -0.128624 4 9 0 -1.088965 -0.628714 -0.128624 5 1 0 0.000000 -0.000000 1.429805 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2290195 10.2290195 5.6080599 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 132.9677550012 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 114 RedAO= T EigKep= 1.91D-03 NBF= 70 44 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 70 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385848/Gau-940403.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=36658396. 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) = -338.356510808 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0028 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 0.000140723 0.000243740 0.000099506 2 9 0.000020518 0.000035538 -0.000465591 3 9 -0.000432124 0.000035538 0.000174541 4 9 0.000246839 -0.000356461 0.000174541 5 1 0.000024044 0.000041646 0.000017002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465591 RMS 0.000223173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000464814 RMS 0.000217647 Search for a local minimum. Step number 5 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 1 2 3 4 5 DE= -8.82D-05 DEPred=-9.34D-05 R= 9.44D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 1.1026D+00 9.0155D-02 Trust test= 9.44D-01 RLast= 3.01D-02 DXMaxT set to 6.56D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37700 R2 0.04250 0.37700 R3 0.04250 0.04250 0.37700 R4 0.00988 0.00988 0.00988 0.34973 A1 0.00599 0.00599 0.00599 0.00422 0.20573 A2 0.01106 0.01106 0.01106 0.00074 -0.03715 A3 -0.00727 -0.00727 -0.00727 0.00003 0.02200 A4 0.01106 0.01106 0.01106 0.00074 -0.03715 A5 -0.00727 -0.00727 -0.00727 0.00003 0.02200 A6 -0.01057 -0.01057 -0.01057 0.00212 0.01789 D1 0.01446 0.01446 0.01446 -0.01073 0.02193 D2 0.00284 0.00284 0.00284 -0.00201 0.00415 D3 0.00142 0.00142 0.00142 -0.00101 0.00208 D4 -0.00142 -0.00142 -0.00142 0.00101 -0.00208 A2 A3 A4 A5 A6 A2 0.22729 A3 0.01183 0.15427 A4 -0.02271 0.01183 0.22729 A5 0.01183 -0.00573 0.01183 0.15427 A6 0.00348 0.00014 0.00348 0.00014 0.16846 D1 0.04572 -0.03232 0.04572 -0.03232 -0.04605 D2 0.00844 -0.00594 0.00844 -0.00594 -0.00841 D3 0.00422 -0.00297 0.00422 -0.00297 -0.00421 D4 -0.00422 0.00297 -0.00422 0.00297 0.00421 D1 D2 D3 D4 D1 0.07953 D2 0.01389 0.00485 D3 0.00695 0.00125 0.00297 D4 -0.00695 -0.00125 -0.00063 0.00297 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07045 0.07485 0.15142 0.18339 0.22014 Eigenvalues --- 0.33450 0.33450 0.34836 0.47233 RFO step: Lambda=-1.16415728D-06 EMin= 7.04481148D-02 Quartic linear search produced a step of -0.03606. Iteration 1 RMS(Cart)= 0.00045990 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000189 ClnCor: largest displacement from symmetrization is 1.63D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53618 -0.00046 -0.00010 -0.00090 -0.00100 2.53519 R2 2.53618 -0.00046 -0.00010 -0.00090 -0.00100 2.53519 R3 2.53618 -0.00046 -0.00010 -0.00090 -0.00100 2.53519 R4 2.05848 -0.00005 0.00008 -0.00014 -0.00006 2.05841 A1 1.89307 -0.00002 -0.00032 0.00025 -0.00006 1.89301 A2 1.89307 -0.00004 -0.00032 0.00027 -0.00006 1.89301 A3 1.92789 0.00003 0.00031 -0.00025 0.00006 1.92794 A4 1.89307 -0.00004 -0.00032 0.00027 -0.00006 1.89301 A5 1.92789 0.00003 0.00031 -0.00025 0.00006 1.92794 A6 1.92789 0.00004 0.00031 -0.00026 0.00006 1.92794 D1 2.05277 -0.00007 -0.00073 0.00060 -0.00013 2.05264 D2 -2.09440 -0.00001 -0.00000 0.00001 0.00000 -2.09440 D3 2.09440 -0.00001 0.00000 0.00001 0.00000 2.09440 D4 -2.09440 0.00001 0.00000 -0.00001 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000465 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.000959 0.001800 YES RMS Displacement 0.000461 0.001200 YES Predicted change in Energy=-7.046774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007437 0.012882 0.005259 2 9 0 0.019049 0.032994 1.346622 3 9 0 1.275957 0.032994 -0.430914 4 9 0 -0.609404 1.121508 -0.430914 5 1 0 -0.506047 -0.876499 -0.357829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.341563 0.000000 3 F 1.341563 2.177028 0.000000 4 F 1.341563 2.177028 2.177028 0.000000 5 H 1.089265 2.002013 2.002013 2.002013 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.340417 2 9 0 -0.000000 1.256907 -0.128599 3 9 0 1.088514 -0.628454 -0.128599 4 9 0 -1.088514 -0.628454 -0.128599 5 1 0 0.000000 -0.000000 1.429682 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2370433 10.2370433 5.6127053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0189770521 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 114 RedAO= T EigKep= 1.90D-03 NBF= 70 44 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 70 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385848/Gau-940403.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=36658396. 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) = -338.356511463 A.U. after 5 cycles NFock= 5 Conv=0.68D-08 -V/T= 2.0027 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 -0.000019221 -0.000033291 -0.000013591 2 9 0.000002398 0.000004153 0.000034976 3 9 0.000033775 0.000004153 -0.000009398 4 9 -0.000013291 0.000031327 -0.000009398 5 1 -0.000003662 -0.000006343 -0.000002589 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034976 RMS 0.000019082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035054 RMS 0.000016556 Search for a local minimum. Step number 6 out of a maximum of 24 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= -6.56D-07 DEPred=-7.05D-07 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.74D-03 DXMaxT set to 6.56D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.38856 R2 0.05406 0.38856 R3 0.05406 0.05406 0.38856 R4 0.01262 0.01262 0.01262 0.34956 A1 0.00379 0.00379 0.00379 0.00378 0.20557 A2 0.00799 0.00799 0.00799 0.00021 -0.03744 A3 -0.00564 -0.00564 -0.00564 0.00027 0.02219 A4 0.00799 0.00799 0.00799 0.00021 -0.03744 A5 -0.00564 -0.00564 -0.00564 0.00027 0.02219 A6 -0.00802 -0.00802 -0.00802 0.00253 0.01817 D1 0.01385 0.01385 0.01385 -0.01037 0.02162 D2 0.00247 0.00247 0.00247 -0.00203 0.00409 D3 0.00123 0.00123 0.00123 -0.00101 0.00204 D4 -0.00123 -0.00123 -0.00123 0.00101 -0.00204 A2 A3 A4 A5 A6 A2 0.22681 A3 0.01214 0.15408 A4 -0.02319 0.01214 0.22681 A5 0.01214 -0.00592 0.01214 0.15408 A6 0.00395 -0.00015 0.00395 -0.00015 0.16802 D1 0.04523 -0.03205 0.04523 -0.03205 -0.04563 D2 0.00833 -0.00588 0.00833 -0.00588 -0.00832 D3 0.00416 -0.00294 0.00416 -0.00294 -0.00416 D4 -0.00416 0.00294 -0.00416 0.00294 0.00416 D1 D2 D3 D4 D1 0.07918 D2 0.01380 0.00483 D3 0.00690 0.00124 0.00297 D4 -0.00690 -0.00124 -0.00062 0.00297 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.07044 0.07484 0.15151 0.18340 0.22118 Eigenvalues --- 0.33450 0.33450 0.34748 0.50432 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.93183 0.06817 Iteration 1 RMS(Cart)= 0.00003353 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.29D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53519 0.00004 0.00007 0.00001 0.00007 2.53526 R2 2.53519 0.00004 0.00007 0.00001 0.00007 2.53526 R3 2.53519 0.00004 0.00007 0.00001 0.00007 2.53526 R4 2.05841 0.00001 0.00000 0.00001 0.00001 2.05843 A1 1.89301 -0.00000 0.00000 -0.00003 -0.00002 1.89299 A2 1.89301 -0.00000 0.00000 -0.00003 -0.00002 1.89299 A3 1.92794 0.00000 -0.00000 0.00003 0.00002 1.92797 A4 1.89301 -0.00000 0.00000 -0.00003 -0.00002 1.89299 A5 1.92794 0.00000 -0.00000 0.00003 0.00002 1.92797 A6 1.92794 0.00000 -0.00000 0.00003 0.00002 1.92797 D1 2.05264 -0.00001 0.00001 -0.00006 -0.00005 2.05259 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 0.000035 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-4.247054D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3416 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3416 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4614 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4614 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4631 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4614 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4631 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4631 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 117.6075 -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 0.007437 0.012882 0.005259 2 9 0 0.019049 0.032994 1.346622 3 9 0 1.275957 0.032994 -0.430914 4 9 0 -0.609404 1.121508 -0.430914 5 1 0 -0.506047 -0.876499 -0.357829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.341563 0.000000 3 F 1.341563 2.177028 0.000000 4 F 1.341563 2.177028 2.177028 0.000000 5 H 1.089265 2.002013 2.002013 2.002013 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.340417 2 9 0 -0.000000 1.256907 -0.128599 3 9 0 1.088514 -0.628454 -0.128599 4 9 0 -1.088514 -0.628454 -0.128599 5 1 0 0.000000 0.000000 1.429682 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2370433 10.2370433 5.6127053 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.72812 -24.72812 -24.72812 -10.43705 -1.33337 Alpha occ. eigenvalues -- -1.24665 -1.24665 -0.73843 -0.62364 -0.61171 Alpha occ. eigenvalues -- -0.61171 -0.48806 -0.48806 -0.45286 -0.45286 Alpha occ. eigenvalues -- -0.43086 -0.41465 Alpha virt. eigenvalues -- 0.00603 0.03768 0.03768 0.03880 0.14578 Alpha virt. eigenvalues -- 0.14641 0.14641 0.18726 0.20729 0.20729 Alpha virt. eigenvalues -- 0.23277 0.23277 0.25549 0.26950 0.31136 Alpha virt. eigenvalues -- 0.31136 0.31364 0.33138 0.39323 0.39323 Alpha virt. eigenvalues -- 0.48412 0.53912 0.53912 0.65540 0.79342 Alpha virt. eigenvalues -- 0.79342 0.86516 0.98189 1.08741 1.08741 Alpha virt. eigenvalues -- 1.22772 1.22772 1.29244 1.29244 1.30429 Alpha virt. eigenvalues -- 1.37628 1.37829 1.43241 1.43241 1.65073 Alpha virt. eigenvalues -- 1.65073 1.82473 1.82473 1.86239 1.94606 Alpha virt. eigenvalues -- 1.95656 1.95656 1.99847 2.04846 2.04846 Alpha virt. eigenvalues -- 2.12386 2.19735 2.33493 2.33493 2.52416 Alpha virt. eigenvalues -- 2.52416 2.56045 2.68765 2.92264 2.92264 Alpha virt. eigenvalues -- 2.97604 3.24928 3.24928 3.29441 3.39683 Alpha virt. eigenvalues -- 3.39683 4.12533 4.12765 4.12765 6.22881 Alpha virt. eigenvalues -- 6.22881 6.26693 6.31319 6.31319 6.32257 Alpha virt. eigenvalues -- 6.40513 6.67862 6.67862 8.98435 8.99973 Alpha virt. eigenvalues -- 8.99973 9.09546 9.09546 9.11657 9.14128 Alpha virt. eigenvalues -- 9.19562 9.19562 9.38959 9.55605 9.55605 Alpha virt. eigenvalues -- 9.56787 9.71632 9.71632 23.88384 66.75372 Alpha virt. eigenvalues -- 66.75372 66.82085 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.211389 0.198430 0.198430 0.198430 0.473274 2 F 0.198430 9.139129 0.004120 0.004120 -0.056982 3 F 0.198430 0.004120 9.139129 0.004120 -0.056982 4 F 0.198430 0.004120 0.004120 9.139129 -0.056982 5 H 0.473274 -0.056982 -0.056982 -0.056982 0.551265 Mulliken charges: 1 1 C 0.720045 2 F -0.288818 3 F -0.288818 4 F -0.288818 5 H 0.146408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.866453 2 F -0.288818 3 F -0.288818 4 F -0.288818 Electronic spatial extent (au): = 211.1689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 1.6806 Tot= 1.6806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5182 YY= -22.5182 ZZ= -18.8100 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2361 YY= -1.2361 ZZ= 2.4721 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -1.1601 ZZZ= 0.2905 XYY= -0.0000 XXY= 1.1601 XXZ= -0.6482 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.6482 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4108 YYYY= -86.4108 ZZZZ= -24.2744 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4191 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -28.8036 XXZZ= -18.8431 YYZZ= -18.8431 XXYZ= 0.4191 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.330189770521D+02 E-N=-1.071092540117D+03 KE= 3.374290983783D+02 Symmetry A' KE= 2.292233099112D+02 Symmetry A" KE= 1.082057884671D+02 B after Tr= 0.005486 0.009503 0.003879 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 H,1,B4,2,A3,3,D2,0 Variables: B1=1.34156349 B2=1.34156349 B3=1.34156349 B4=1.08926518 A1=108.46137736 A2=108.46137736 A3=110.46310978 D1=-117.60748252 D2=121.19625874 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H1F3\ESSELMAN\16-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CHF3 fluoroform\\0,1\C,0.0074 37479,0.0128820916,0.0052590919\F,0.0190492925,0.0329943424,1.34662155 75\F,1.2759567441,0.0329943424,-0.4309140073\F,-0.6094044334,1.1215081 257,-0.4309140073\H,-0.5060470516,-0.8764992044,-0.3578293018\\Version =ES64L-G16RevC.01\State=1-A1\HF=-338.3565115\RMSD=6.800e-09\RMSF=1.908 e-05\Dipole=-0.3117011,-0.5398821,-0.2204059\Quadrupole=-0.3063283,0.9 189849,-0.6126566,1.0611523,0.4332136,0.750348\PG=C03V [C3(C1H1),3SGV( F1)]\\@ The archive entry for this job was punched. TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 2 minutes 45.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:19:53 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=1,140=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-1704971/385848/Gau-940403.chk" --------------- CHF3 fluoroform --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.007437479,0.0128820916,0.0052590919 F,0,0.0190492925,0.0329943424,1.3466215575 F,0,1.2759567441,0.0329943424,-0.4309140073 F,0,-0.6094044334,1.1215081257,-0.4309140073 H,0,-0.5060470516,-0.8764992044,-0.3578293018 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3416 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3416 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.4614 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.4614 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 110.4631 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.4614 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.4631 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.4631 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 117.6075 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 0.007437 0.012882 0.005259 2 9 0 0.019049 0.032994 1.346622 3 9 0 1.275957 0.032994 -0.430914 4 9 0 -0.609404 1.121508 -0.430914 5 1 0 -0.506047 -0.876499 -0.357829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.341563 0.000000 3 F 1.341563 2.177028 0.000000 4 F 1.341563 2.177028 2.177028 0.000000 5 H 1.089265 2.002013 2.002013 2.002013 0.000000 Stoichiometry CHF3 Framework group C3V[C3(CH),3SGV(F)] Deg. of freedom 3 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 0.340417 2 9 0 -0.000000 1.256907 -0.128599 3 9 0 1.088514 -0.628454 -0.128599 4 9 0 -1.088514 -0.628454 -0.128599 5 1 0 0.000000 -0.000000 1.429682 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2370433 10.2370433 5.6127053 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 76 symmetry adapted cartesian basis functions of A' symmetry. There are 46 symmetry adapted cartesian basis functions of A" symmetry. There are 70 symmetry adapted basis functions of A' symmetry. There are 44 symmetry adapted basis functions of A" symmetry. 114 basis functions, 176 primitive gaussians, 122 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0189770521 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.78D+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= 114 RedAO= T EigKep= 1.90D-03 NBF= 70 44 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 70 44 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385848/Gau-940403.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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=36658396. 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) = -338.356511463 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0027 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 114 NOA= 17 NOB= 17 NVA= 97 NVB= 97 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=36607183. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.37D-14 8.33D-09 XBig12= 7.68D+00 1.18D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.37D-14 8.33D-09 XBig12= 1.89D+00 3.19D-01. 12 vectors produced by pass 2 Test12= 1.37D-14 8.33D-09 XBig12= 1.30D-02 3.06D-02. 12 vectors produced by pass 3 Test12= 1.37D-14 8.33D-09 XBig12= 1.82D-04 3.72D-03. 12 vectors produced by pass 4 Test12= 1.37D-14 8.33D-09 XBig12= 2.82D-06 3.96D-04. 12 vectors produced by pass 5 Test12= 1.37D-14 8.33D-09 XBig12= 1.36D-08 2.16D-05. 7 vectors produced by pass 6 Test12= 1.37D-14 8.33D-09 XBig12= 4.20D-11 1.34D-06. 2 vectors produced by pass 7 Test12= 1.37D-14 8.33D-09 XBig12= 6.74D-14 4.91D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 17.16 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) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A2) (E) (E) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.72812 -24.72812 -24.72812 -10.43705 -1.33337 Alpha occ. eigenvalues -- -1.24665 -1.24665 -0.73843 -0.62364 -0.61171 Alpha occ. eigenvalues -- -0.61171 -0.48806 -0.48806 -0.45286 -0.45286 Alpha occ. eigenvalues -- -0.43086 -0.41465 Alpha virt. eigenvalues -- 0.00603 0.03768 0.03768 0.03880 0.14578 Alpha virt. eigenvalues -- 0.14641 0.14641 0.18726 0.20729 0.20729 Alpha virt. eigenvalues -- 0.23277 0.23277 0.25549 0.26950 0.31136 Alpha virt. eigenvalues -- 0.31136 0.31364 0.33138 0.39323 0.39323 Alpha virt. eigenvalues -- 0.48412 0.53912 0.53912 0.65540 0.79342 Alpha virt. eigenvalues -- 0.79342 0.86516 0.98188 1.08741 1.08741 Alpha virt. eigenvalues -- 1.22772 1.22772 1.29244 1.29244 1.30429 Alpha virt. eigenvalues -- 1.37628 1.37829 1.43241 1.43241 1.65073 Alpha virt. eigenvalues -- 1.65073 1.82473 1.82473 1.86239 1.94606 Alpha virt. eigenvalues -- 1.95656 1.95656 1.99847 2.04846 2.04846 Alpha virt. eigenvalues -- 2.12386 2.19735 2.33493 2.33493 2.52416 Alpha virt. eigenvalues -- 2.52416 2.56045 2.68765 2.92264 2.92264 Alpha virt. eigenvalues -- 2.97604 3.24928 3.24928 3.29441 3.39683 Alpha virt. eigenvalues -- 3.39683 4.12533 4.12765 4.12765 6.22881 Alpha virt. eigenvalues -- 6.22881 6.26693 6.31319 6.31319 6.32257 Alpha virt. eigenvalues -- 6.40513 6.67862 6.67862 8.98435 8.99973 Alpha virt. eigenvalues -- 8.99973 9.09546 9.09546 9.11657 9.14128 Alpha virt. eigenvalues -- 9.19562 9.19562 9.38959 9.55605 9.55605 Alpha virt. eigenvalues -- 9.56787 9.71632 9.71632 23.88384 66.75372 Alpha virt. eigenvalues -- 66.75372 66.82085 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.211390 0.198430 0.198430 0.198430 0.473274 2 F 0.198430 9.139128 0.004120 0.004120 -0.056982 3 F 0.198430 0.004120 9.139128 0.004120 -0.056982 4 F 0.198430 0.004120 0.004120 9.139128 -0.056982 5 H 0.473274 -0.056982 -0.056982 -0.056982 0.551265 Mulliken charges: 1 1 C 0.720044 2 F -0.288817 3 F -0.288817 4 F -0.288817 5 H 0.146408 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.866452 2 F -0.288817 3 F -0.288817 4 F -0.288817 APT charges: 1 1 C 1.620278 2 F -0.535468 3 F -0.535481 4 F -0.535481 5 H -0.013822 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 1.606456 2 F -0.535468 3 F -0.535481 4 F -0.535481 Electronic spatial extent (au): = 211.1689 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 1.6806 Tot= 1.6806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.5182 YY= -22.5182 ZZ= -18.8100 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.2361 YY= -1.2361 ZZ= 2.4721 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -1.1601 ZZZ= 0.2905 XYY= -0.0000 XXY= 1.1601 XXZ= -0.6482 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.6482 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.4108 YYYY= -86.4108 ZZZZ= -24.2744 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.4191 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -28.8036 XXZZ= -18.8431 YYZZ= -18.8431 XXYZ= 0.4191 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.330189770521D+02 E-N=-1.071092536602D+03 KE= 3.374290958851D+02 Symmetry A' KE= 2.292233085659D+02 Symmetry A" KE= 1.082057873192D+02 Exact polarizability: 17.703 -0.000 17.704 -0.000 -0.000 16.059 Approx polarizability: 22.582 -0.000 22.582 0.000 0.000 19.806 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 --- -6.4528 -5.1891 -5.1689 -0.0032 0.0466 0.0503 Low frequencies --- 496.3559 496.3565 685.6508 Diagonal vibrational polarizability: 7.5655887 7.5654968 2.8827974 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 A1 Frequencies -- 496.3559 496.3565 685.6508 Red. masses -- 13.8394 13.8394 13.6327 Frc consts -- 2.0089 2.0089 3.7760 IR Inten -- 1.9210 1.9211 12.5695 Atom AN X Y Z X Y Z X Y Z 1 6 -0.25 0.00 -0.00 0.00 0.25 0.00 0.00 -0.00 -0.44 2 9 0.53 0.00 0.00 -0.00 0.41 0.06 -0.00 0.43 0.10 3 9 -0.17 0.41 -0.05 -0.41 -0.30 -0.03 0.37 -0.21 0.10 4 9 -0.17 -0.41 0.05 0.41 -0.30 -0.03 -0.37 -0.21 0.10 5 1 -0.51 0.00 -0.00 0.00 0.51 0.00 0.00 0.00 -0.47 4 5 6 ?A ?A ?A Frequencies -- 1120.4238 1120.4293 1122.5088 Red. masses -- 6.1921 6.1919 8.4173 Frc consts -- 4.5799 4.5798 6.2489 IR Inten -- 317.3201 317.3167 98.0931 Atom AN X Y Z X Y Z X Y Z 1 6 0.55 0.00 0.00 -0.00 0.55 0.00 -0.00 -0.00 0.63 2 9 -0.03 -0.00 0.00 0.00 -0.23 0.12 0.00 0.19 -0.15 3 9 -0.18 0.09 0.10 0.09 -0.08 -0.06 0.16 -0.09 -0.15 4 9 -0.18 -0.09 -0.10 -0.09 -0.08 -0.06 -0.16 -0.09 -0.15 5 1 0.77 0.00 0.00 -0.00 0.77 0.00 -0.00 -0.00 0.66 7 8 9 E E A1 Frequencies -- 1373.6596 1373.6607 3131.6902 Red. masses -- 1.1990 1.1990 1.0902 Frc consts -- 1.3330 1.3330 6.2996 IR Inten -- 38.7954 38.7969 24.8732 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.00 0.00 0.00 -0.12 0.00 0.00 0.00 -0.09 2 9 0.01 0.00 0.00 -0.00 0.00 0.02 -0.00 0.00 0.00 3 9 0.01 0.00 0.02 0.00 0.01 -0.01 0.00 -0.00 0.00 4 9 0.01 -0.00 -0.02 -0.00 0.01 -0.01 -0.00 -0.00 0.00 5 1 0.99 0.00 0.00 -0.00 0.99 0.00 -0.00 0.00 1.00 ------------------- - 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 1 and mass 1.00783 Molecular mass: 70.00303 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 176.295162 176.295162 321.545690 X -0.488428 0.872604 -0.000000 Y 0.872604 0.488428 -0.000000 Z -0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 0.49130 0.49130 0.26937 Rotational constants (GHZ): 10.23704 10.23704 5.61271 Zero-point vibrational energy 65320.5 (Joules/Mol) 15.61198 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 714.15 714.15 986.50 1612.04 1612.05 (Kelvin) 1615.04 1976.39 1976.39 4505.80 Zero-point correction= 0.024879 (Hartree/Particle) Thermal correction to Energy= 0.028369 Thermal correction to Enthalpy= 0.029314 Thermal correction to Gibbs Free Energy= -0.000220 Sum of electronic and zero-point Energies= -338.331632 Sum of electronic and thermal Energies= -338.328142 Sum of electronic and thermal Enthalpies= -338.327198 Sum of electronic and thermal Free Energies= -338.356732 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 17.802 10.353 62.159 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.655 Rotational 0.889 2.981 21.634 Vibrational 16.025 4.392 1.870 Vibration 1 0.852 1.258 0.667 Vibration 2 0.852 1.258 0.667 Q Log10(Q) Ln(Q) Total Bot 0.126251D+01 0.101236 0.233104 Total V=0 0.350666D+12 11.544894 26.583100 Vib (Bot) 0.459749D-11 -11.337479 -26.105511 Vib (Bot) 1 0.332188D+00 -0.478616 -1.102053 Vib (Bot) 2 0.332188D+00 -0.478616 -1.102055 Vib (V=0) 0.127696D+01 0.106178 0.244485 Vib (V=0) 1 0.110029D+01 0.041508 0.095575 Vib (V=0) 2 0.110029D+01 0.041507 0.095574 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.230213D+08 7.362129 16.951929 Rotational 0.119285D+05 4.076586 9.386686 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019214 -0.000033280 -0.000013586 2 9 0.000002395 0.000004149 0.000035024 3 9 0.000033819 0.000004149 -0.000009416 4 9 -0.000013316 0.000031363 -0.000009416 5 1 -0.000003684 -0.000006381 -0.000002605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035024 RMS 0.000019098 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035101 RMS 0.000016578 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 0.38322 R2 0.05718 0.38322 R3 0.05718 0.05718 0.38322 R4 0.01275 0.01275 0.01275 0.34598 A1 0.00824 0.00824 -0.00462 -0.00138 0.04154 A2 0.01290 -0.00293 0.01436 -0.00284 -0.01188 A3 0.02117 -0.01805 -0.02023 0.00200 -0.02220 A4 -0.00293 0.01290 0.01436 -0.00284 -0.01189 A5 -0.01805 0.02117 -0.02023 0.00200 -0.02220 A6 -0.02070 -0.02070 0.01720 0.00282 0.02725 D1 0.01530 0.01530 0.01034 -0.00478 0.03631 D2 -0.01230 -0.01230 0.03191 -0.00085 -0.02313 D3 0.01640 -0.02870 0.01596 -0.00043 -0.01157 D4 0.02870 -0.01640 -0.01596 0.00043 0.01157 A2 A3 A4 A5 A6 A2 0.08604 A3 -0.04463 0.10361 A4 0.00668 0.02396 0.08604 A5 0.02396 -0.03911 -0.04463 0.10361 A6 -0.05736 -0.02312 -0.05736 -0.02312 0.13067 D1 0.03698 -0.03781 0.03698 -0.03781 -0.03083 D2 0.02819 -0.01399 0.02819 -0.01399 -0.00411 D3 0.04144 -0.00367 -0.01325 -0.01032 -0.00206 D4 0.01325 0.01032 -0.04144 0.00367 0.00206 D1 D2 D3 D4 D1 0.08397 D2 0.00356 0.04695 D3 0.00178 0.02348 0.04800 D4 -0.00178 -0.02348 0.02453 0.04800 ITU= 0 Eigenvalues --- 0.08293 0.08699 0.15244 0.19136 0.22650 Eigenvalues --- 0.34219 0.34231 0.34414 0.50522 Angle between quadratic step and forces= 21.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003350 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.77D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53519 0.00004 0.00000 0.00007 0.00007 2.53526 R2 2.53519 0.00004 0.00000 0.00007 0.00007 2.53526 R3 2.53519 0.00004 0.00000 0.00007 0.00007 2.53526 R4 2.05841 0.00001 0.00000 0.00001 0.00001 2.05843 A1 1.89301 -0.00000 0.00000 -0.00002 -0.00002 1.89299 A2 1.89301 -0.00000 0.00000 -0.00002 -0.00002 1.89299 A3 1.92794 0.00000 0.00000 0.00002 0.00002 1.92797 A4 1.89301 -0.00000 0.00000 -0.00002 -0.00002 1.89299 A5 1.92794 0.00000 0.00000 0.00002 0.00002 1.92797 A6 1.92794 0.00000 0.00000 0.00002 0.00002 1.92797 D1 2.05264 -0.00001 0.00000 -0.00005 -0.00005 2.05259 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 0.000035 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000058 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.248004D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3416 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3416 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3416 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0893 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.4614 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.4614 -DE/DX = 0.0 ! ! A3 A(2,1,5) 110.4631 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.4614 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.4631 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.4631 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 117.6075 -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 ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.661217D+00 0.168065D+01 0.560604D+01 x -0.311701D+00 -0.792265D+00 -0.264271D+01 y -0.539882D+00 -0.137224D+01 -0.457731D+01 z -0.220406D+00 -0.560216D+00 -0.186868D+01 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 0.171555D+02 0.254218D+01 0.282856D+01 aniso 0.164424D+01 0.243651D+00 0.271098D+00 xx 0.173380D+02 0.256923D+01 0.285865D+01 yx -0.632798D+00 -0.937710D-01 -0.104334D+00 yy 0.166073D+02 0.246095D+01 0.273817D+01 zx -0.258345D+00 -0.382827D-01 -0.425953D-01 zy -0.447466D+00 -0.663076D-01 -0.737771D-01 zz 0.175212D+02 0.259637D+01 0.288885D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.02981473 9 -1.18760542 2.05699293 -0.91612702 9 2.37521085 -0.00000000 -0.91612702 9 -1.18760542 -2.05699293 -0.91612702 1 0.00000000 -0.00000000 2.02859814 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.661217D+00 0.168065D+01 0.560604D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.661217D+00 0.168065D+01 0.560604D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.171555D+02 0.254218D+01 0.282856D+01 aniso 0.164424D+01 0.243651D+00 0.271098D+00 xx 0.177034D+02 0.262338D+01 0.291890D+01 yx -0.194877D-03 -0.288778D-04 -0.321309D-04 yy 0.177037D+02 0.262341D+01 0.291894D+01 zx 0.738941D-04 0.109500D-04 0.121835D-04 zy -0.127988D-03 -0.189659D-04 -0.211024D-04 zz 0.160593D+02 0.237975D+01 0.264783D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H1F3\ESSELMAN\16-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CHF3 fluoroform\\0,1\C,0.007437479,0.0128820916,0.0052590 919\F,0.0190492925,0.0329943424,1.3466215575\F,1.2759567441,0.03299434 24,-0.4309140073\F,-0.6094044334,1.1215081257,-0.4309140073\H,-0.50604 70516,-0.8764992044,-0.3578293018\\Version=ES64L-G16RevC.01\State=1-A1 \HF=-338.3565115\RMSD=1.577e-09\RMSF=1.910e-05\ZeroPoint=0.0248793\The rmal=0.0283694\ETot=-338.3281421\HTot=-338.3271979\GTot=-338.3567316\D ipole=-0.3117009,-0.5398818,-0.2204058\DipoleDeriv=1.6979077,-0.268903 4,-0.1097892,-0.2689034,1.3874048,-0.1901604,-0.1097857,-0.1901543,1.7 755202,-0.302356,0.0041819,-0.0290748,0.0041819,-0.2975272,-0.0503591, 0.0474234,0.0821398,-1.0065196,-0.922533,0.0788301,0.2666924,-0.046083 8,-0.2975348,0.0207287,0.1901912,-0.0234357,-0.3863748,-0.4679639,0.21 63618,-0.1153946,0.3412757,-0.7521038,0.2413267,-0.1153915,0.1529926,- 0.3863748,-0.0050259,-0.0304723,-0.0124386,-0.0304723,-0.0402122,-0.02 15444,-0.0124426,-0.0215512,0.0037729\Polar=17.3379903,-0.6327983,16.6 072977,-0.2583445,-0.4474658,17.5211617\Quadrupole=-0.3063282,0.918984 6,-0.6126564,1.061152,0.4332135,0.7503477\PG=C03V [C3(C1H1),3SGV(F1)]\ NImag=0\\0.53092343,0.09968033,0.64602436,0.04069555,0.07048676,0.5021 5812,-0.07628915,-0.00866627,-0.01753968,0.07191272,-0.00866627,-0.086 29610,-0.03037961,-0.00506104,0.06606873,-0.02488584,-0.04310353,-0.25 711980,0.00206484,0.00357640,0.38317377,-0.25035728,-0.04352598,0.0366 5750,-0.00963840,0.00223587,0.04504456,0.34988704,-0.03152994,-0.08629 606,0.00195530,0.00396998,0.01352106,0.00096790,0.00168485,0.06606873, 0.04400372,0.00619668,-0.08304930,0.05642679,0.00342030,-0.04551394,-0 .09621393,-0.00596373,0.10519945,-0.09481120,0.05827463,-0.01663541,0. 00504398,0.01244686,-0.02168406,-0.05464676,0.05183358,-0.00414746,0.1 3556419,0.04627859,-0.24184214,0.03272398,0.01071275,-0.00116132,0.039 49369,0.04080592,-0.00116132,-0.00306449,-0.12205451,0.28039159,-0.016 63538,0.04120668,-0.08304930,-0.02525133,0.05057719,-0.04551394,-0.000 58019,-0.00512405,0.01417680,0.04294222,-0.08630557,0.10519945,-0.1094 6899,-0.10576292,-0.04317735,0.00897165,-0.00095542,-0.00054003,-0.035 24290,-0.02595810,-0.00006876,0.00885045,0.02425705,-0.00047577,0.1268 8983,-0.10576292,-0.23159350,-0.07478537,-0.00095542,0.00786842,-0.000 93536,-0.00120026,0.00786835,-0.00058907,-0.00050079,-0.03622501,-0.00 035409,0.10841945,0.25208184,-0.04317753,-0.07478568,-0.07893792,-0.01 570094,-0.02719482,-0.03502768,0.01509220,0.00816415,0.00918690,-0.000 47574,0.01715230,0.00918690,0.04426200,0.07666403,0.09559174\\0.000019 21,0.00003328,0.00001359,-0.00000240,-0.00000415,-0.00003502,-0.000033 82,-0.00000415,0.00000942,0.00001332,-0.00003136,0.00000942,0.00000368 ,0.00000638,0.00000260\\\@ The archive entry for this job was punched. IT'S WHAT YOU LEARN AFTER YOU KNOW IT ALL THAT COUNTS. Job cpu time: 0 days 0 hours 1 minutes 36.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.8 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 21:20:01 2026.