Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385445/Gau-68440.inp" -scrdir="/scratch/webmo-1704971/385445/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 68441. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 6-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; ------------------ CH3F fluoromethane ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C F 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.49 B2 1.09 B3 1.09 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) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 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 1 0 1.027662 0.000000 -0.363333 4 1 0 -0.513831 -0.889981 -0.363333 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 H 1.090000 2.119182 0.000000 4 H 1.090000 2.119182 1.779963 0.000000 5 H 1.090000 2.119182 1.779963 1.779963 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] 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 -0.684444 2 9 0 0.000000 0.000000 0.805556 3 1 0 -0.000000 1.027662 -1.047778 4 1 0 0.889981 -0.513831 -1.047778 5 1 0 -0.889981 -0.513831 -1.047778 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742734 22.5480037 22.5480037 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 35.5509529808 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= 72 RedAO= T EigKep= 4.88D-03 NBF= 49 23 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 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) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=17886954. 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) = -139.788980377 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.65915 -10.25530 -1.16151 -0.71472 -0.47687 Alpha occ. eigenvalues -- -0.47374 -0.47374 -0.36109 -0.36109 Alpha virt. eigenvalues -- 0.00067 0.01076 0.04921 0.04921 0.12354 Alpha virt. eigenvalues -- 0.13748 0.13748 0.17143 0.25768 0.26091 Alpha virt. eigenvalues -- 0.26091 0.35443 0.39479 0.39479 0.47071 Alpha virt. eigenvalues -- 0.53935 0.53935 0.62835 0.67054 0.67054 Alpha virt. eigenvalues -- 0.83707 0.98852 0.98852 1.11202 1.33247 Alpha virt. eigenvalues -- 1.33247 1.37744 1.41931 1.59567 1.59567 Alpha virt. eigenvalues -- 1.74244 1.87017 1.87017 1.93024 2.10272 Alpha virt. eigenvalues -- 2.10272 2.21478 2.21478 2.22542 2.41981 Alpha virt. eigenvalues -- 2.51131 2.51131 2.63717 2.63717 2.84800 Alpha virt. eigenvalues -- 3.10344 3.10344 3.23552 3.23552 3.26223 Alpha virt. eigenvalues -- 4.05653 4.15856 4.15856 6.31829 6.31829 Alpha virt. eigenvalues -- 6.40370 9.09892 9.09892 9.27217 9.27217 Alpha virt. eigenvalues -- 9.60631 23.87644 66.80621 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.681220 0.154810 0.407606 0.407606 0.407606 2 F 0.154810 9.268613 -0.029370 -0.029370 -0.029370 3 H 0.407606 -0.029370 0.559122 -0.034372 -0.034372 4 H 0.407606 -0.029370 -0.034372 0.559122 -0.034372 5 H 0.407606 -0.029370 -0.034372 -0.034372 0.559122 Mulliken charges: 1 1 C -0.058846 2 F -0.335313 3 H 0.131386 4 H 0.131386 5 H 0.131386 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.335313 2 F -0.335313 Electronic spatial extent (au): = 81.0625 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -2.3909 Tot= 2.3909 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9862 YY= -11.9862 ZZ= -12.4695 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1611 YY= 0.1611 ZZ= -0.3222 XY= -0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.7264 ZZZ= 3.4954 XYY= 0.0000 XXY= -0.7264 XXZ= 0.8500 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.8500 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.2020 YYYY= -17.2020 ZZZZ= -58.3453 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.8450 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.7340 XXZZ= -12.4157 YYZZ= -12.4157 XXYZ= 0.8450 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.555095298076D+01 E-N=-4.021219473464D+02 KE= 1.391668358929D+02 Symmetry A' KE= 1.307009163075D+02 Symmetry A" KE= 8.465919585396D+00 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 0.027858580 2 9 -0.000000000 0.000000000 -0.049954074 3 1 0.001169608 -0.000000000 0.007365165 4 1 -0.000584804 -0.001012910 0.007365165 5 1 -0.000584804 0.001012910 0.007365165 ------------------------------------------------------------------- Cartesian Forces: Max 0.049954074 RMS 0.015140125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049954074 RMS 0.013738752 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 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 A1 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 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 0.00235 D2 0.00000 0.00235 D3 0.00000 0.00000 0.00235 D4 0.00000 0.00000 0.00000 0.00235 ITU= 0 Eigenvalues --- 0.05086 0.05718 0.08643 0.16000 0.16000 Eigenvalues --- 0.33450 0.34813 0.34813 0.34813 RFO step: Lambda=-9.09137913D-03 EMin= 5.08565162D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05289390 RMS(Int)= 0.00160625 Iteration 2 RMS(Cart)= 0.00092938 RMS(Int)= 0.00127582 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00127582 ClnCor: largest displacement from symmetrization is 6.00D-03 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81569 -0.04995 0.00000 -0.14539 -0.14539 2.67030 R2 2.05980 -0.00135 0.00000 -0.00379 -0.00353 2.05627 R3 2.05980 -0.00135 0.00000 -0.00379 -0.00353 2.05627 R4 2.05980 -0.00135 0.00000 -0.00379 -0.00353 2.05627 A1 1.91063 -0.00167 0.00000 -0.03810 -0.03816 1.87247 A2 1.91063 -0.00261 0.00000 -0.03992 -0.03816 1.87247 A3 1.91063 -0.00510 0.00000 -0.04201 -0.03816 1.87247 A4 1.91063 0.00067 0.00000 0.03735 0.03657 1.94720 A5 1.91063 0.00409 0.00000 0.04130 0.03657 1.94720 A6 1.91063 0.00461 0.00000 0.04139 0.03657 1.94720 D1 -2.09440 0.00323 0.00000 0.04824 0.04832 -2.04607 D2 2.09440 -0.00266 0.00000 -0.04710 -0.04832 2.04607 D3 -2.09440 0.00350 0.00000 0.04927 0.04832 -2.04607 D4 2.09440 0.00615 0.00000 0.09637 0.09664 2.19104 Item Value Threshold Converged? Maximum Force 0.049954 0.000450 NO RMS Force 0.013739 0.000300 NO Maximum Displacement 0.163250 0.001800 NO RMS Displacement 0.052347 0.001200 NO Predicted change in Energy=-4.794470D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.009450 2 9 0 0.000000 -0.000000 1.403612 3 1 0 1.038993 0.000000 -0.332753 4 1 0 -0.519496 -0.899794 -0.332753 5 1 0 -0.519496 0.899794 -0.332753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.413062 0.000000 3 H 1.088132 2.023479 0.000000 4 H 1.088132 2.023479 1.799588 0.000000 5 H 1.088132 2.023479 1.799588 1.799588 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] 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 -0.652647 2 9 0 0.000000 0.000000 0.760415 3 1 0 0.000000 1.038993 -0.975950 4 1 0 0.899794 -0.519496 -0.975950 5 1 0 -0.899794 -0.519496 -0.975950 --------------------------------------------------------------------- Rotational constants (GHZ): 154.8409178 25.0015104 25.0015104 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 36.9193174536 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= 72 RedAO= T EigKep= 3.72D-03 NBF= 49 23 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385445/Gau-68441.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) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (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=17886954. 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) = -139.793999311 A.U. after 9 cycles NFock= 9 Conv=0.81D-09 -V/T= 2.0035 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 0.014551792 2 9 -0.000000000 0.000000000 -0.007303951 3 1 0.000049672 -0.000000000 -0.002415947 4 1 -0.000024836 -0.000043017 -0.002415947 5 1 -0.000024836 0.000043017 -0.002415947 ------------------------------------------------------------------- Cartesian Forces: Max 0.014551792 RMS 0.004340662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007303951 RMS 0.002204947 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= -5.02D-03 DEPred=-4.79D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-01 DXNew= 5.0454D-01 6.4275D-01 Trust test= 1.05D+00 RLast= 2.14D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.26891 R2 0.00356 0.34848 R3 0.00356 0.00035 0.34848 R4 0.00356 0.00035 0.00035 0.34848 A1 -0.02433 -0.00035 -0.00035 -0.00035 0.15614 A2 -0.01819 -0.00005 -0.00005 -0.00005 -0.00356 A3 -0.00193 0.00076 0.00076 0.00076 -0.00274 A4 0.02974 0.00066 0.00066 0.00066 0.00403 A5 0.00740 -0.00045 -0.00045 -0.00045 0.00290 A6 0.00409 -0.00062 -0.00062 -0.00062 0.00274 D1 -0.02045 -0.00103 -0.00103 -0.00103 -0.00098 D2 0.01701 0.00086 0.00086 0.00086 0.00081 D3 -0.02253 -0.00113 -0.00113 -0.00113 -0.00108 D4 -0.03953 -0.00199 -0.00199 -0.00199 -0.00189 A2 A3 A4 A5 A6 A2 0.15693 A3 -0.00179 0.16073 A4 0.00391 0.00362 0.15603 A5 0.00215 0.00016 -0.00357 0.15917 A6 0.00189 -0.00036 -0.00351 -0.00042 0.16003 D1 -0.00159 -0.00319 0.00030 0.00251 0.00284 D2 0.00131 0.00266 -0.00024 -0.00209 -0.00236 D3 -0.00175 -0.00351 0.00034 0.00276 0.00312 D4 -0.00306 -0.00617 0.00058 0.00485 0.00548 D1 D2 D3 D4 D1 0.00443 D2 -0.00174 0.00380 D3 0.00229 -0.00191 0.00486 D4 0.00403 -0.00337 0.00442 0.01014 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05298 0.06199 0.09074 0.16000 0.16318 Eigenvalues --- 0.27270 0.34813 0.34813 0.34982 RFO step: Lambda=-4.44500965D-04 EMin= 5.29790479D-02 Quartic linear search produced a step of 0.05158. Iteration 1 RMS(Cart)= 0.00820295 RMS(Int)= 0.00030367 Iteration 2 RMS(Cart)= 0.00014740 RMS(Int)= 0.00025304 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025304 ClnCor: largest displacement from symmetrization is 3.23D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67030 -0.00730 -0.00750 -0.02449 -0.03199 2.63831 R2 2.05627 0.00077 -0.00018 0.00228 0.00212 2.05839 R3 2.05627 0.00077 -0.00018 0.00228 0.00212 2.05839 R4 2.05627 0.00077 -0.00018 0.00228 0.00212 2.05839 A1 1.87247 0.00048 -0.00197 0.01740 0.01554 1.88801 A2 1.87247 0.00076 -0.00197 0.01735 0.01554 1.88801 A3 1.87247 0.00151 -0.00197 0.01730 0.01554 1.88801 A4 1.94720 -0.00010 0.00189 -0.01588 -0.01450 1.93270 A5 1.94720 -0.00114 0.00189 -0.01587 -0.01450 1.93270 A6 1.94720 -0.00128 0.00189 -0.01588 -0.01450 1.93270 D1 -2.04607 -0.00098 0.00249 -0.02275 -0.02006 -2.06614 D2 2.04607 0.00086 -0.00249 0.02272 0.02006 2.06614 D3 -2.04607 -0.00112 0.00249 -0.02265 -0.02006 -2.06614 D4 2.19104 -0.00199 0.00498 -0.04537 -0.04013 2.15091 Item Value Threshold Converged? Maximum Force 0.007304 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.024979 0.001800 NO RMS Displacement 0.008300 0.001200 NO Predicted change in Energy=-2.199757D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.003768 2 9 0 0.000000 0.000000 1.399903 3 1 0 1.034909 -0.000000 -0.335996 4 1 0 -0.517455 -0.896258 -0.335996 5 1 0 -0.517455 0.896258 -0.335996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.396135 0.000000 3 H 1.089255 2.020986 0.000000 4 H 1.089255 2.020986 1.792515 0.000000 5 H 1.089255 2.020986 1.792515 1.792515 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] 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 -0.641440 2 9 0 0.000000 0.000000 0.754695 3 1 0 0.000000 1.034909 -0.981204 4 1 0 0.896258 -0.517455 -0.981204 5 1 0 -0.896258 -0.517455 -0.981204 --------------------------------------------------------------------- Rotational constants (GHZ): 156.0653319 25.4068931 25.4068931 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.1676588947 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= 72 RedAO= T EigKep= 3.54D-03 NBF= 49 23 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385445/Gau-68441.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) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (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=17886954. 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) = -139.794275257 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0033 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 0.003136704 2 9 0.000000000 0.000000000 0.000120754 3 1 0.000391985 -0.000000000 -0.001085819 4 1 -0.000195992 -0.000339469 -0.001085819 5 1 -0.000195992 0.000339469 -0.001085819 ------------------------------------------------------------------- Cartesian Forces: Max 0.003136704 RMS 0.000960953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000779505 RMS 0.000509174 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.76D-04 DEPred=-2.20D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.22D-02 DXNew= 8.4853D-01 2.1655D-01 Trust test= 1.25D+00 RLast= 7.22D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.32366 R2 0.01650 0.34752 R3 0.01650 -0.00061 0.34752 R4 0.01650 -0.00061 -0.00061 0.34752 A1 0.02490 -0.00446 -0.00446 -0.00446 0.13854 A2 0.02608 -0.00405 -0.00405 -0.00405 -0.02054 A3 0.02903 -0.00296 -0.00296 -0.00296 -0.01811 A4 -0.02276 0.00462 0.00462 0.00462 0.02117 A5 -0.02677 0.00311 0.00311 0.00311 0.01782 A6 -0.02755 0.00289 0.00289 0.00289 0.01732 D1 -0.00412 -0.00132 -0.00132 -0.00132 -0.00273 D2 0.00269 0.00108 0.00108 0.00108 0.00222 D3 -0.00360 -0.00145 -0.00145 -0.00145 -0.00304 D4 -0.00629 -0.00254 -0.00254 -0.00254 -0.00526 A2 A3 A4 A5 A6 A2 0.14057 A3 -0.01648 0.14784 A4 0.02052 0.01880 0.13941 A5 0.01646 0.01286 -0.01823 0.14672 A6 0.01586 0.01199 -0.01788 -0.01256 0.14822 D1 -0.00341 -0.00522 0.00181 0.00430 0.00466 D2 0.00280 0.00435 -0.00143 -0.00357 -0.00387 D3 -0.00380 -0.00583 0.00201 0.00479 0.00519 D4 -0.00660 -0.01018 0.00344 0.00836 0.00906 D1 D2 D3 D4 D1 0.00474 D2 -0.00205 0.00410 D3 0.00267 -0.00229 0.00533 D4 0.00471 -0.00404 0.00527 0.01166 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04334 0.05482 0.08881 0.15696 0.16000 Eigenvalues --- 0.31180 0.34813 0.34813 0.36783 RFO step: Lambda=-2.13644642D-05 EMin= 4.33423256D-02 Quartic linear search produced a step of 0.22526. Iteration 1 RMS(Cart)= 0.00366995 RMS(Int)= 0.00008685 Iteration 2 RMS(Cart)= 0.00002939 RMS(Int)= 0.00007950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007950 ClnCor: largest displacement from symmetrization is 1.46D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63831 0.00012 -0.00721 0.00359 -0.00362 2.63470 R2 2.05839 0.00071 0.00048 0.00193 0.00240 2.06079 R3 2.05839 0.00071 0.00048 0.00193 0.00240 2.06079 R4 2.05839 0.00071 0.00048 0.00193 0.00240 2.06079 A1 1.88801 0.00020 0.00350 0.00302 0.00661 1.89463 A2 1.88801 0.00031 0.00350 0.00311 0.00661 1.89463 A3 1.88801 0.00061 0.00350 0.00321 0.00661 1.89463 A4 1.93270 -0.00006 -0.00327 -0.00284 -0.00634 1.92637 A5 1.93270 -0.00047 -0.00327 -0.00302 -0.00634 1.92637 A6 1.93270 -0.00053 -0.00327 -0.00302 -0.00634 1.92637 D1 -2.06614 -0.00039 -0.00452 -0.00393 -0.00838 -2.07451 D2 2.06614 0.00034 0.00452 0.00388 0.00838 2.07451 D3 -2.06614 -0.00044 -0.00452 -0.00398 -0.00838 -2.07451 D4 2.15091 -0.00078 -0.00904 -0.00786 -0.01675 2.13416 Item Value Threshold Converged? Maximum Force 0.000780 0.000450 NO RMS Force 0.000509 0.000300 NO Maximum Displacement 0.008974 0.001800 NO RMS Displacement 0.003664 0.001200 NO Predicted change in Energy=-2.186732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.008516 2 9 0 0.000000 0.000000 1.402738 3 1 0 1.033842 -0.000000 -0.338488 4 1 0 -0.516921 -0.895333 -0.338488 5 1 0 -0.516921 0.895333 -0.338488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.394221 0.000000 3 H 1.090523 2.025017 0.000000 4 H 1.090523 2.025017 1.790667 0.000000 5 H 1.090523 2.025017 1.790667 1.790667 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] 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 -0.639277 2 9 0 0.000000 0.000000 0.754945 3 1 0 -0.000000 1.033842 -0.986281 4 1 0 0.895333 -0.516921 -0.986281 5 1 0 -0.895333 -0.516921 -0.986281 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3876682 25.4101604 25.4101604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.1724272193 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= 72 RedAO= T EigKep= 3.54D-03 NBF= 49 23 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385445/Gau-68441.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) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=17886954. 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) = -139.794296580 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0034 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 0.000068033 2 9 -0.000000000 0.000000000 0.000007315 3 1 0.000032491 -0.000000000 -0.000025116 4 1 -0.000016246 -0.000028138 -0.000025116 5 1 -0.000016246 0.000028138 -0.000025116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068033 RMS 0.000025484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038794 RMS 0.000018964 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.13D-05 DEPred=-2.19D-05 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.78D-02 DXNew= 8.4853D-01 8.3411D-02 Trust test= 9.75D-01 RLast= 2.78D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29942 R2 0.01337 0.34673 R3 0.01337 -0.00139 0.34673 R4 0.01337 -0.00139 -0.00139 0.34673 A1 0.00950 -0.00623 -0.00623 -0.00623 0.13477 A2 0.01251 -0.00566 -0.00566 -0.00566 -0.02447 A3 0.02035 -0.00417 -0.00417 -0.00417 -0.02244 A4 -0.00627 0.00673 0.00673 0.00673 0.02469 A5 -0.01701 0.00466 0.00466 0.00466 0.02190 A6 -0.01871 0.00436 0.00436 0.00436 0.02149 D1 -0.01017 -0.00181 -0.00181 -0.00181 -0.00215 D2 0.00803 0.00148 0.00148 0.00148 0.00175 D3 -0.01064 -0.00199 -0.00199 -0.00199 -0.00244 D4 -0.01867 -0.00347 -0.00347 -0.00347 -0.00419 A2 A3 A4 A5 A6 A2 0.13665 A3 -0.02039 0.14504 A4 0.02441 0.02365 0.13640 A5 0.02033 0.01617 -0.02256 0.14318 A6 0.01974 0.01508 -0.02240 -0.01599 0.14494 D1 -0.00336 -0.00659 0.00051 0.00496 0.00560 D2 0.00278 0.00553 -0.00036 -0.00414 -0.00469 D3 -0.00379 -0.00739 0.00062 0.00556 0.00628 D4 -0.00657 -0.01292 0.00097 0.00971 0.01097 D1 D2 D3 D4 D1 0.00656 D2 -0.00358 0.00540 D3 0.00468 -0.00399 0.00757 D4 0.00827 -0.00704 0.00921 0.01860 ITU= 1 1 1 0 Eigenvalues --- 0.04503 0.05469 0.08806 0.15699 0.16000 Eigenvalues --- 0.29843 0.34813 0.34813 0.35429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-2.11260586D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01633 -0.01633 Iteration 1 RMS(Cart)= 0.00006714 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000058 ClnCor: largest displacement from symmetrization is 5.82D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00001 -0.00006 0.00001 -0.00005 2.63465 R2 2.06079 0.00004 0.00004 0.00008 0.00012 2.06091 R3 2.06079 0.00004 0.00004 0.00008 0.00012 2.06091 R4 2.06079 0.00004 0.00004 0.00008 0.00012 2.06091 A1 1.89463 0.00000 0.00011 -0.00000 0.00010 1.89473 A2 1.89463 0.00000 0.00011 -0.00000 0.00010 1.89473 A3 1.89463 0.00001 0.00011 -0.00000 0.00010 1.89473 A4 1.92637 -0.00000 -0.00010 0.00000 -0.00010 1.92627 A5 1.92637 -0.00001 -0.00010 0.00000 -0.00010 1.92627 A6 1.92637 -0.00001 -0.00010 0.00000 -0.00010 1.92627 D1 -2.07451 -0.00001 -0.00014 0.00001 -0.00013 -2.07464 D2 2.07451 0.00000 0.00014 -0.00001 0.00013 2.07464 D3 -2.07451 -0.00001 -0.00014 0.00001 -0.00013 -2.07464 D4 2.13416 -0.00001 -0.00027 0.00001 -0.00026 2.13390 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.107725D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5541 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5541 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.5541 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.3726 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3726 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3726 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.8608 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.8608 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.8608 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 122.2784 -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 0.008516 2 9 0 0.000000 0.000000 1.402738 3 1 0 1.033842 -0.000000 -0.338488 4 1 0 -0.516921 -0.895333 -0.338488 5 1 0 -0.516921 0.895333 -0.338488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.394221 0.000000 3 H 1.090523 2.025017 0.000000 4 H 1.090523 2.025017 1.790667 0.000000 5 H 1.090523 2.025017 1.790667 1.790667 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] 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 -0.639277 2 9 0 0.000000 0.000000 0.754945 3 1 0 0.000000 1.033842 -0.986281 4 1 0 0.895333 -0.516921 -0.986281 5 1 0 -0.895333 -0.516921 -0.986281 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3876682 25.4101604 25.4101604 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.66411 -10.24665 -1.19351 -0.70827 -0.49451 Alpha occ. eigenvalues -- -0.48837 -0.48837 -0.35561 -0.35561 Alpha virt. eigenvalues -- 0.00734 0.02179 0.04924 0.04924 0.14182 Alpha virt. eigenvalues -- 0.14182 0.15930 0.17788 0.25807 0.25807 Alpha virt. eigenvalues -- 0.25916 0.35102 0.39831 0.39831 0.49329 Alpha virt. eigenvalues -- 0.54382 0.54382 0.62780 0.68909 0.68909 Alpha virt. eigenvalues -- 0.84659 0.98409 0.98409 1.12357 1.33543 Alpha virt. eigenvalues -- 1.33543 1.36289 1.41863 1.60674 1.60674 Alpha virt. eigenvalues -- 1.74812 1.87433 1.87433 1.90750 2.12299 Alpha virt. eigenvalues -- 2.12299 2.23293 2.23830 2.23830 2.52887 Alpha virt. eigenvalues -- 2.52887 2.55493 2.62663 2.62663 2.89374 Alpha virt. eigenvalues -- 3.17272 3.17272 3.25583 3.25583 3.26281 Alpha virt. eigenvalues -- 4.15686 4.17623 4.17623 6.30879 6.30879 Alpha virt. eigenvalues -- 6.50470 9.10671 9.10671 9.31721 9.31721 Alpha virt. eigenvalues -- 9.67395 23.93332 66.81015 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.661889 0.135740 0.413537 0.413537 0.413537 2 F 0.135740 9.302049 -0.038780 -0.038780 -0.038780 3 H 0.413537 -0.038780 0.577949 -0.036301 -0.036301 4 H 0.413537 -0.038780 -0.036301 0.577949 -0.036301 5 H 0.413537 -0.038780 -0.036301 -0.036301 0.577949 Mulliken charges: 1 1 C -0.038239 2 F -0.321451 3 H 0.119897 4 H 0.119897 5 H 0.119897 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321451 2 F -0.321451 Electronic spatial extent (au): = 76.1867 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.9628 Tot= 1.9628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9535 YY= -11.9535 ZZ= -12.7328 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2598 YY= 0.2598 ZZ= -0.5195 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.6852 ZZZ= 4.1218 XYY= 0.0000 XXY= -0.6852 XXZ= 1.0628 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.0628 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3771 YYYY= -17.3771 ZZZZ= -53.3787 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7362 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.7924 XXZZ= -11.7351 YYZZ= -11.7351 XXYZ= 0.7362 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.717242721935D+01 E-N=-4.053946825610D+02 KE= 1.393241823090D+02 Symmetry A' KE= 1.308416511181D+02 Symmetry A" KE= 8.482531190883D+00 B after Tr= 0.000000 -0.000000 0.069261 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 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.39422138 B2=1.09052324 B3=1.09052324 B4=1.09052324 A1=108.55407456 A2=108.55407456 A3=108.55407456 D1=120. D2=-120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H3F1\ESSELMAN\06-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH3F fluoromethane\\0,1\C,0., 0.,0.0085163585\F,0.,0.,1.4027377352\H,1.033841946,0.,-0.3384876148\H, -0.516920973,-0.8953333887,-0.3384876148\H,-0.516920973,0.8953333887,- 0.3384876148\\Version=ES64L-G16RevC.01\State=1-A1\HF=-139.7942966\RMSD =2.534e-09\RMSF=2.548e-05\Dipole=0.,0.,-0.7722313\Quadrupole=0.1931275 ,0.1931275,-0.386255,0.,0.,0.\PG=C03V [C3(C1F1),3SGV(H1)]\\@ The archive entry for this job was punched. SCIENCE AND PEACE WILL TRIUMPH OVER IGNORANCE AND WAR -- PASTEUR Job cpu time: 0 days 0 hours 1 minutes 25.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:29:47 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-1704971/385445/Gau-68441.chk" ------------------ CH3F fluoromethane ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0.0085163585 F,0,0.,0.,1.4027377352 H,0,1.033841946,0.,-0.3384876148 H,0,-0.516920973,-0.8953333887,-0.3384876148 H,0,-0.516920973,0.8953333887,-0.3384876148 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0905 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.5541 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.5541 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.5541 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.3726 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.3726 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.3726 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -118.8608 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 118.8608 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -118.8608 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 122.2784 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 0.008516 2 9 0 0.000000 0.000000 1.402738 3 1 0 1.033842 -0.000000 -0.338488 4 1 0 -0.516921 -0.895333 -0.338488 5 1 0 -0.516921 0.895333 -0.338488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 F 1.394221 0.000000 3 H 1.090523 2.025017 0.000000 4 H 1.090523 2.025017 1.790667 0.000000 5 H 1.090523 2.025017 1.790667 1.790667 0.000000 Stoichiometry CH3F Framework group C3V[C3(CF),3SGV(H)] 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 -0.639277 2 9 0 0.000000 0.000000 0.754945 3 1 0 -0.000000 1.033842 -0.986281 4 1 0 0.895333 -0.516921 -0.986281 5 1 0 -0.895333 -0.516921 -0.986281 --------------------------------------------------------------------- Rotational constants (GHZ): 156.3876682 25.4101604 25.4101604 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of A' symmetry. There are 23 symmetry adapted cartesian basis functions of A" symmetry. There are 49 symmetry adapted basis functions of A' symmetry. There are 23 symmetry adapted basis functions of A" symmetry. 72 basis functions, 108 primitive gaussians, 76 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 37.1724272193 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= 72 RedAO= T EigKep= 3.54D-03 NBF= 49 23 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385445/Gau-68441.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) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=17886954. 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) = -139.794296580 A.U. after 1 cycles NFock= 1 Conv=0.70D-09 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 72 NOA= 9 NOB= 9 NVA= 63 NVB= 63 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=17835601. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 4.73D-15 8.33D-09 XBig12= 7.76D+00 1.50D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 4.73D-15 8.33D-09 XBig12= 1.39D+00 3.53D-01. 12 vectors produced by pass 2 Test12= 4.73D-15 8.33D-09 XBig12= 6.83D-03 2.16D-02. 12 vectors produced by pass 3 Test12= 4.73D-15 8.33D-09 XBig12= 1.18D-05 1.35D-03. 12 vectors produced by pass 4 Test12= 4.73D-15 8.33D-09 XBig12= 1.92D-08 3.46D-05. 8 vectors produced by pass 5 Test12= 4.73D-15 8.33D-09 XBig12= 2.46D-11 1.28D-06. 3 vectors produced by pass 6 Test12= 4.73D-15 8.33D-09 XBig12= 3.06D-14 5.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 71 with 12 vectors. Isotropic polarizability for W= 0.000000 15.37 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) (A1) (A1) (A1) (A1) (E) (E) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -24.66411 -10.24665 -1.19351 -0.70827 -0.49451 Alpha occ. eigenvalues -- -0.48837 -0.48837 -0.35561 -0.35561 Alpha virt. eigenvalues -- 0.00734 0.02179 0.04924 0.04924 0.14182 Alpha virt. eigenvalues -- 0.14182 0.15930 0.17788 0.25807 0.25807 Alpha virt. eigenvalues -- 0.25916 0.35102 0.39831 0.39831 0.49329 Alpha virt. eigenvalues -- 0.54382 0.54382 0.62780 0.68909 0.68909 Alpha virt. eigenvalues -- 0.84659 0.98409 0.98409 1.12357 1.33543 Alpha virt. eigenvalues -- 1.33543 1.36289 1.41863 1.60674 1.60674 Alpha virt. eigenvalues -- 1.74812 1.87433 1.87433 1.90750 2.12299 Alpha virt. eigenvalues -- 2.12299 2.23293 2.23830 2.23830 2.52887 Alpha virt. eigenvalues -- 2.52887 2.55493 2.62663 2.62663 2.89374 Alpha virt. eigenvalues -- 3.17272 3.17272 3.25583 3.25583 3.26281 Alpha virt. eigenvalues -- 4.15686 4.17623 4.17623 6.30879 6.30879 Alpha virt. eigenvalues -- 6.50470 9.10671 9.10671 9.31721 9.31721 Alpha virt. eigenvalues -- 9.67395 23.93332 66.81015 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.661889 0.135740 0.413537 0.413537 0.413537 2 F 0.135740 9.302049 -0.038780 -0.038780 -0.038780 3 H 0.413537 -0.038780 0.577949 -0.036301 -0.036301 4 H 0.413537 -0.038780 -0.036301 0.577949 -0.036301 5 H 0.413537 -0.038780 -0.036301 -0.036301 0.577949 Mulliken charges: 1 1 C -0.038239 2 F -0.321451 3 H 0.119897 4 H 0.119897 5 H 0.119897 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.321451 2 F -0.321451 APT charges: 1 1 C 0.563184 2 F -0.514612 3 H -0.016191 4 H -0.016191 5 H -0.016191 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.514612 2 F -0.514612 Electronic spatial extent (au): = 76.1867 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9628 Tot= 1.9628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9535 YY= -11.9535 ZZ= -12.7328 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2598 YY= 0.2598 ZZ= -0.5195 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.6852 ZZZ= 4.1218 XYY= 0.0000 XXY= -0.6852 XXZ= 1.0628 XZZ= -0.0000 YZZ= -0.0000 YYZ= 1.0628 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3771 YYYY= -17.3771 ZZZZ= -53.3787 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.7362 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.7924 XXZZ= -11.7351 YYZZ= -11.7351 XXYZ= 0.7362 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 3.717242721935D+01 E-N=-4.053946833420D+02 KE= 1.393241826867D+02 Symmetry A' KE= 1.308416513728D+02 Symmetry A" KE= 8.482531313923D+00 Exact polarizability: 14.955 -0.000 14.955 -0.000 -0.000 16.198 Approx polarizability: 18.368 -0.000 18.368 0.000 0.000 20.361 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 --- -20.4192 -7.5132 -7.5032 -0.0015 0.0188 0.0209 Low frequencies --- 1030.6562 1187.6751 1187.6752 Diagonal vibrational polarizability: 0.1656406 0.1656434 2.9721874 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 A1 E E Frequencies -- 1030.6562 1187.6751 1187.6752 Red. masses -- 8.9095 1.2466 1.2466 Frc consts -- 5.5761 1.0360 1.0360 IR Inten -- 113.3377 0.9623 0.9624 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.62 -0.00 -0.13 -0.00 -0.13 0.00 0.00 2 9 -0.00 0.00 -0.45 0.00 0.05 0.00 0.05 -0.00 -0.00 3 1 -0.00 -0.05 0.37 0.00 0.11 0.75 0.28 -0.00 -0.00 4 1 -0.05 0.03 0.37 0.07 0.23 -0.38 0.15 0.07 0.65 5 1 0.05 0.03 0.37 -0.07 0.23 -0.38 0.15 -0.07 -0.65 4 5 6 A1 E E Frequencies -- 1478.7627 1491.9901 1491.9906 Red. masses -- 1.1284 1.0516 1.0516 Frc consts -- 1.4538 1.3792 1.3792 IR Inten -- 0.9306 5.6880 5.6876 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 -0.00 -0.06 -0.00 -0.06 0.00 0.00 2 9 0.00 0.00 -0.02 -0.00 -0.01 -0.00 -0.01 0.00 0.00 3 1 0.00 0.20 0.54 0.00 -0.14 -0.33 0.73 0.00 0.00 4 1 0.17 -0.10 0.54 0.38 0.51 0.16 0.08 0.38 -0.28 5 1 -0.17 -0.10 0.54 -0.38 0.51 0.16 0.08 -0.38 0.28 7 8 9 A1 E E Frequencies -- 3033.8645 3116.7637 3116.7643 Red. masses -- 1.0256 1.1086 1.1086 Frc consts -- 5.5621 6.3449 6.3449 IR Inten -- 30.5859 28.3435 28.3443 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 0.00 -0.10 -0.00 -0.10 -0.00 -0.00 2 9 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.00 0.55 -0.17 0.00 0.78 -0.24 -0.02 0.00 -0.00 4 1 0.48 -0.28 -0.17 -0.35 0.18 0.12 0.58 -0.35 -0.21 5 1 -0.48 -0.28 -0.17 0.35 0.18 0.12 0.58 0.35 0.21 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 34.02188 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.540176 71.024392 71.024392 X 0.000000 -0.374841 0.927089 Y 0.000000 0.927089 0.374841 Z 1.000000 -0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.50542 1.21950 1.21950 Rotational constants (GHZ): 156.38767 25.41016 25.41016 Zero-point vibrational energy 102496.9 (Joules/Mol) 24.49735 (Kcal/Mol) Vibrational temperatures: 1482.88 1708.80 1708.80 2127.61 2146.64 (Kelvin) 2146.64 4365.05 4484.33 4484.33 Zero-point correction= 0.039039 (Hartree/Particle) Thermal correction to Energy= 0.041955 Thermal correction to Enthalpy= 0.042899 Thermal correction to Gibbs Free Energy= 0.017607 Sum of electronic and zero-point Energies= -139.755258 Sum of electronic and thermal Energies= -139.752342 Sum of electronic and thermal Enthalpies= -139.751397 Sum of electronic and thermal Free Energies= -139.776690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 26.327 6.968 53.233 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.504 Rotational 0.889 2.981 16.521 Vibrational 24.550 1.006 0.207 Q Log10(Q) Ln(Q) Total Bot 0.797041D-08 -8.098519 -18.647530 Total V=0 0.721374D+10 9.858161 22.699253 Vib (Bot) 0.112241D-17 -17.949849 -41.331054 Vib (V=0) 0.101585D+01 0.006831 0.015729 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.779994D+07 6.892091 15.869627 Rotational 0.910412D+03 2.959238 6.813898 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 0.000067995 2 9 -0.000000000 0.000000000 0.000007340 3 1 0.000032486 -0.000000000 -0.000025112 4 1 -0.000016243 -0.000028133 -0.000025112 5 1 -0.000016243 0.000028133 -0.000025112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067995 RMS 0.000025475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038788 RMS 0.000018962 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 0.34438 R2 0.01448 0.33798 R3 0.01448 0.00338 0.33798 R4 0.01448 0.00338 0.00338 0.33798 A1 0.00668 -0.00128 0.00030 -0.00073 0.02660 A2 0.01052 0.00109 -0.00098 -0.00279 -0.00967 A3 0.02073 -0.00177 -0.00152 -0.00200 -0.01989 A4 -0.00216 0.00423 0.00405 -0.00773 -0.00920 A5 -0.01621 0.00663 -0.00847 0.00598 -0.01213 A6 -0.01825 -0.00896 0.00655 0.00707 0.02418 D1 -0.01328 -0.00159 -0.00214 0.00713 -0.02111 D2 0.01123 0.00126 -0.00554 0.00141 0.01316 D3 -0.01471 0.00503 -0.00172 0.00045 0.00967 D4 -0.02594 0.00376 0.00382 -0.00096 -0.00349 A2 A3 A4 A5 A6 A2 0.05167 A3 -0.03588 0.10142 A4 -0.00135 0.02475 0.03931 A5 0.02525 -0.04004 -0.02349 0.07489 A6 -0.02981 -0.02878 -0.02953 -0.02540 0.08815 D1 -0.01889 0.03152 -0.01108 0.01321 0.00606 D2 -0.01878 0.01400 -0.00994 0.00486 -0.00301 D3 -0.02356 -0.00114 0.00393 0.00856 0.00201 D4 -0.00478 -0.01514 0.01387 0.00370 0.00502 D1 D2 D3 D4 D1 0.04374 D2 0.00125 0.02741 D3 0.00025 0.01612 0.02821 D4 -0.00100 -0.01129 0.01209 0.02338 ITU= 0 Eigenvalues --- 0.04531 0.06210 0.08663 0.13540 0.16344 Eigenvalues --- 0.32561 0.33568 0.33589 0.37301 Angle between quadratic step and forces= 48.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00006669 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.58D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63470 0.00001 0.00000 -0.00005 -0.00005 2.63465 R2 2.06079 0.00004 0.00000 0.00012 0.00012 2.06091 R3 2.06079 0.00004 0.00000 0.00012 0.00012 2.06091 R4 2.06079 0.00004 0.00000 0.00012 0.00012 2.06091 A1 1.89463 0.00000 0.00000 0.00010 0.00010 1.89473 A2 1.89463 0.00000 0.00000 0.00010 0.00010 1.89473 A3 1.89463 0.00001 0.00000 0.00010 0.00010 1.89473 A4 1.92637 -0.00000 0.00000 -0.00010 -0.00010 1.92627 A5 1.92637 -0.00001 0.00000 -0.00010 -0.00010 1.92627 A6 1.92637 -0.00001 0.00000 -0.00010 -0.00010 1.92627 D1 -2.07451 -0.00001 0.00000 -0.00013 -0.00013 -2.07464 D2 2.07451 0.00000 0.00000 0.00013 0.00013 2.07464 D3 -2.07451 -0.00001 0.00000 -0.00013 -0.00013 -2.07464 D4 2.13416 -0.00001 0.00000 -0.00026 -0.00026 2.13390 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-1.103372D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3942 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.5541 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.5541 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.5541 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.3726 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.3726 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.3726 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.8608 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.8608 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.8608 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 122.2784 -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 0.772231D+00 0.196282D+01 0.654725D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.772231D+00 -0.196282D+01 -0.654725D+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 0.153693D+02 0.227750D+01 0.253406D+01 aniso 0.124351D+01 0.184268D+00 0.205026D+00 xx 0.149549D+02 0.221608D+01 0.246572D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.149548D+02 0.221607D+01 0.246571D+01 zx -0.510479D-04 -0.756451D-05 -0.841666D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.161983D+02 0.240034D+01 0.267074D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 -0.01609359 9 0.00000000 -0.00000000 -2.65079014 1 1.95367813 0.00000000 0.63964889 1 -0.97683907 1.69193489 0.63964889 1 -0.97683907 -1.69193489 0.63964889 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.772231D+00 0.196282D+01 0.654725D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.772231D+00 0.196282D+01 0.654725D+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 0.153693D+02 0.227750D+01 0.253406D+01 aniso 0.124351D+01 0.184268D+00 0.205026D+00 xx 0.149549D+02 0.221608D+01 0.246572D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.149548D+02 0.221607D+01 0.246571D+01 zx 0.510479D-04 0.756451D-05 0.841666D-05 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.161983D+02 0.240034D+01 0.267074D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H3F1\ESSELMAN\06-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\CH3F fluoromethane\\0,1\C,0.,0.,0.0085163585\F,0.,0.,1.40 27377352\H,1.033841946,0.,-0.3384876148\H,-0.516920973,-0.8953333887,- 0.3384876148\H,-0.516920973,0.8953333887,-0.3384876148\\Version=ES64L- G16RevC.01\State=1-A1\HF=-139.7942966\RMSD=7.047e-10\RMSF=2.548e-05\Ze roPoint=0.039039\Thermal=0.041955\ETot=-139.7523416\HTot=-139.7513974\ GTot=-139.7766899\Dipole=0.,0.,-0.7722315\DipoleDeriv=0.3590844,0.,-0. 0000035,0.,0.3590922,0.,-0.0000151,0.,0.9713767,-0.2925981,0.,-0.00000 4,0.,-0.2925955,0.,0.0000183,0.,-0.9586418,-0.1178025,0.,0.0850481,0., 0.0734768,0.,0.0153295,0.,-0.0042468,0.0256575,-0.0828264,-0.0425222,- 0.0828281,-0.0699847,-0.0736507,-0.0076655,-0.0132772,-0.0042454,0.025 6575,0.0828264,-0.0425222,0.0828281,-0.0699847,0.0736507,-0.0076655,0. 0132772,-0.0042454\Polar=14.9548691,0.,14.9547778,-0.000051,0.,16.1983 288\Quadrupole=0.1931273,0.1931273,-0.3862547,0.,0.,0.\PG=C03V [C3(C1F 1),3SGV(H1)]\NImag=0\\0.58914511,0.,0.58914740,0.00000249,0.,0.4372619 9,-0.06217511,0.,0.00000042,0.04358355,0.,-0.06217491,0.,0.,0.04358362 ,-0.00000211,0.,-0.24405328,-0.00000038,0.,0.34437660,-0.29677956,0.,0 .07106132,0.00924462,0.,0.00405028,0.31196220,0.,-0.05453437,0.,0.,0.0 0314964,0.,0.,0.04714663,0.06203955,0.,-0.06440233,0.03502479,0.,-0.03 344157,-0.08107216,0.,0.08581149,-0.11509544,-0.10489556,-0.03553139,0 .00467343,0.00263918,-0.00202452,-0.01221350,-0.02600594,-0.00799618,0 .11335052,-0.10489551,-0.23621866,-0.06154197,0.00263919,0.00772085,-0 .00350667,0.00118147,0.00211892,0.00117528,0.11466851,0.24575831,-0.03 101987,-0.05372815,-0.06440276,-0.01751241,-0.03033241,-0.03344122,0.0 0298027,0.00751253,0.00601621,0.04053608,0.07021055,0.08581149,-0.1150 9544,0.10489556,-0.03553139,0.00467343,-0.00263918,-0.00202452,-0.0122 1350,0.02600594,-0.00799618,0.00928513,-0.01359371,0.00501591,0.113350 52,0.10489551,-0.23621866,0.06154197,-0.00263919,0.00772085,0.00350667 ,-0.00118147,0.00211892,-0.00117528,0.01359371,-0.01937971,0.00633725, -0.11466851,0.24575831,-0.03101987,0.05372815,-0.06440276,-0.01751241, 0.03033241,-0.03344122,0.00298027,-0.00751253,0.00601621,0.00501591,-0 .00633725,0.00601621,0.04053608,-0.07021055,0.08581149\\0.,0.,-0.00006 799,0.,0.,-0.00000734,-0.00003249,0.,0.00002511,0.00001624,0.00002813, 0.00002511,0.00001624,-0.00002813,0.00002511\\\@ The archive entry for this job was punched. NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 0 minutes 54.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jun 6 08:29:51 2026.