Entering Gaussian System, Link 0=/usr/local/g16/g16 Initial command: /usr/local/g16/l1.exe "/scratch2/webmo-7009/16721/Gau-43221.inp" -scrdir="/scratch2/webmo-7009/16721/" Entering Link 1 = /usr/local/g16/l1.exe PID= 43222. 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 23-Jan-2023 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ---------------------------- #N B3LYP/6-31G(d,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=1,6=6,7=101,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=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; ----------------------------- CH3FCl-react-631Gss-b3-optfre ----------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C 0. 0. 0. Cl -3.23372 -0.00001 0.00001 H -0.37501 -0.46866 0.91115 H -0.37505 -0.55485 -0.86137 H -0.37499 1.0234 -0.04974 F 1.41105 -0.00001 -0.00003 Add virtual bond connecting atoms H3 and Cl2 Dist= 5.74D+00. Add virtual bond connecting atoms H4 and Cl2 Dist= 5.74D+00. Add virtual bond connecting atoms H5 and Cl2 Dist= 5.74D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0911 estimate D2E/DX2 ! ! R2 R(1,4) 1.0911 estimate D2E/DX2 ! ! R3 R(1,5) 1.0911 estimate D2E/DX2 ! ! R4 R(1,6) 1.4111 estimate D2E/DX2 ! ! R5 R(2,3) 3.0368 estimate D2E/DX2 ! ! R6 R(2,4) 3.0367 estimate D2E/DX2 ! ! R7 R(2,5) 3.0368 estimate D2E/DX2 ! ! A1 A(3,1,4) 108.8256 estimate D2E/DX2 ! ! A2 A(3,1,5) 108.8348 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.1033 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.8358 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.1039 estimate D2E/DX2 ! ! A6 A(5,1,6) 110.1019 estimate D2E/DX2 ! ! A7 A(3,2,4) 33.9781 estimate D2E/DX2 ! ! A8 A(3,2,5) 33.9795 estimate D2E/DX2 ! ! A9 A(4,2,5) 33.98 estimate D2E/DX2 ! ! A10 A(1,3,2) 90.384 estimate D2E/DX2 ! ! A11 A(1,4,2) 90.3863 estimate D2E/DX2 ! ! A12 A(1,5,2) 90.3829 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -59.2355 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 59.2343 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -179.9989 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 59.2369 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -59.2323 estimate D2E/DX2 ! ! D6 D(6,1,4,2) 180.0 estimate D2E/DX2 ! ! D7 D(3,1,5,2) -59.2334 estimate D2E/DX2 ! ! D8 D(4,1,5,2) 59.23 estimate D2E/DX2 ! ! D9 D(6,1,5,2) 179.999 estimate D2E/DX2 ! ! D10 D(4,2,3,1) 31.525 estimate D2E/DX2 ! ! D11 D(5,2,3,1) -31.5201 estimate D2E/DX2 ! ! D12 D(3,2,4,1) -31.525 estimate D2E/DX2 ! ! D13 D(5,2,4,1) 31.5187 estimate D2E/DX2 ! ! D14 D(3,2,5,1) 31.5205 estimate D2E/DX2 ! ! D15 D(4,2,5,1) -31.5191 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= 44 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 17 0 -3.233715 -0.000010 0.000008 3 1 0 -0.375008 -0.468664 0.911151 4 1 0 -0.375054 -0.554845 -0.861369 5 1 0 -0.374985 1.023404 -0.049738 6 9 0 1.411052 -0.000012 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 3.233715 0.000000 3 H 1.091088 3.036779 0.000000 4 H 1.091089 3.036734 1.774614 0.000000 5 H 1.091074 3.036806 1.774704 1.774715 0.000000 6 F 1.411052 4.644767 2.059099 2.059108 2.059073 6 6 F 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. Stoichiometry CH3ClF(1-) Framework group C1[X(CH3ClF)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000010 0.002964 1.239960 2 17 0 0.000003 -0.004748 -1.993746 3 1 0 -0.912272 -0.464420 0.866059 4 1 0 0.860038 -0.554823 0.866239 5 1 0 0.052168 1.025351 0.862539 6 9 0 0.000009 0.006313 2.651008 --------------------------------------------------------------------- Rotational constants (GHZ): 159.2183178 1.7144845 1.7144832 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 129 primitive gaussians, 64 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 79.8246901375 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 6.19D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 ExpMin= 1.43D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+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 canonical form, NReq=12834734. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -600.005848274 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0041 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.20924 -24.51712 -10.08891 -9.12110 -6.87931 Alpha occ. eigenvalues -- -6.87896 -6.87896 -1.01784 -0.53270 -0.46033 Alpha occ. eigenvalues -- -0.31845 -0.31037 -0.31036 -0.18165 -0.18164 Alpha occ. eigenvalues -- -0.01017 -0.00812 -0.00812 Alpha virt. eigenvalues -- 0.26523 0.29901 0.33133 0.33134 0.61229 Alpha virt. eigenvalues -- 0.68961 0.68963 0.69110 0.73082 0.73082 Alpha virt. eigenvalues -- 0.81008 0.99950 0.99952 1.08211 1.11560 Alpha virt. eigenvalues -- 1.20099 1.20099 1.20417 1.20418 1.24697 Alpha virt. eigenvalues -- 1.31503 1.35179 1.35180 1.58030 1.58031 Alpha virt. eigenvalues -- 1.92276 1.97266 1.97267 2.12867 2.12869 Alpha virt. eigenvalues -- 2.17510 2.19198 2.23399 2.23403 2.73216 Alpha virt. eigenvalues -- 2.73222 2.83469 3.02701 3.02706 3.13319 Alpha virt. eigenvalues -- 3.33016 3.56890 3.56891 4.25974 4.53990 Alpha virt. eigenvalues -- 4.59145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.667852 -0.008237 0.376415 0.376416 0.376425 0.215086 2 Cl -0.008237 17.938277 0.007816 0.007817 0.007815 0.000324 3 H 0.376415 0.007816 0.611612 -0.039022 -0.039013 -0.028344 4 H 0.376416 0.007817 -0.039022 0.611604 -0.039012 -0.028344 5 H 0.376425 0.007815 -0.039013 -0.039012 0.611590 -0.028347 6 F 0.215086 0.000324 -0.028344 -0.028344 -0.028347 9.243477 Mulliken charges: 1 1 C -0.003956 2 Cl -0.953812 3 H 0.110537 4 H 0.110541 5 H 0.110543 6 F -0.373853 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327665 2 Cl -0.953812 6 F -0.373853 Electronic spatial extent (au): = 600.5570 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0155 Z= 6.5038 Tot= 6.5038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -27.2944 YY= -27.2942 ZZ= -54.5759 XY= -0.0000 XZ= -0.0000 YZ= -0.0649 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 9.0937 YY= 9.0940 ZZ= -18.1877 XY= -0.0000 XZ= -0.0000 YZ= -0.0649 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0731 YYY= 0.5469 ZZZ= 39.1575 XYY= 0.0732 XXY= -0.4507 XXZ= 10.0935 XZZ= -0.0001 YZZ= 0.0453 YYZ= 10.0916 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.5135 YYYY= -35.5141 ZZZZ= -794.1545 XXXY= -0.0001 XXXZ= -0.0502 YYYX= 0.0003 YYYZ= -0.4140 ZZZX= 0.0002 ZZZY= -1.0653 XXYY= -11.8400 XXZZ= -115.6223 YYZZ= -115.6265 XXYZ= -0.5748 YYXZ= 0.0506 ZZXY= -0.0002 N-N= 7.982469013748D+01 E-N=-1.593191321778D+03 KE= 5.975434894724D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000005088 -0.000017637 0.000002390 2 17 0.000009329 0.000003422 -0.000001237 3 1 -0.000001908 0.000007188 0.000001987 4 1 -0.000001430 0.000007609 -0.000002295 5 1 -0.000010021 0.000001339 -0.000000549 6 9 -0.000001059 -0.000001920 -0.000000296 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017637 RMS 0.000006123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006817 RMS 0.000002300 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01501 0.03165 0.03166 0.07000 0.07000 Eigenvalues --- 0.09520 0.09520 0.10529 0.30206 0.30208 Eigenvalues --- 0.32971 0.43837 RFO step: Lambda= 0.00000000D+00 EMin= 1.50110444D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003900 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06186 -0.00000 0.00000 -0.00001 -0.00001 2.06185 R2 2.06186 -0.00000 0.00000 -0.00001 -0.00001 2.06185 R3 2.06183 0.00000 0.00000 0.00001 0.00001 2.06185 R4 2.66650 -0.00000 0.00000 -0.00000 -0.00000 2.66650 R5 5.73868 -0.00000 0.00000 -0.00019 -0.00019 5.73849 R6 5.73860 -0.00000 0.00000 -0.00021 -0.00021 5.73838 R7 5.73873 -0.00001 0.00000 -0.00026 -0.00026 5.73847 A1 1.89937 0.00001 0.00000 0.00006 0.00006 1.89943 A2 1.89953 -0.00000 0.00000 -0.00004 -0.00004 1.89948 A3 1.92166 0.00000 0.00000 0.00002 0.00002 1.92168 A4 1.89954 -0.00000 0.00000 -0.00005 -0.00005 1.89949 A5 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A6 1.92164 0.00000 0.00000 0.00001 0.00001 1.92165 A7 0.59303 0.00000 0.00000 0.00003 0.00003 0.59306 A8 0.59305 0.00000 0.00000 0.00002 0.00002 0.59307 A9 0.59306 0.00000 0.00000 0.00001 0.00001 0.59308 A10 1.57750 -0.00000 0.00000 -0.00001 -0.00001 1.57749 A11 1.57754 -0.00000 0.00000 -0.00000 -0.00000 1.57753 A12 1.57748 0.00000 0.00000 0.00001 0.00001 1.57749 D1 -1.03385 0.00000 0.00000 0.00004 0.00004 -1.03381 D2 1.03383 -0.00000 0.00000 -0.00001 -0.00001 1.03383 D3 -3.14157 -0.00000 0.00000 -0.00001 -0.00001 -3.14158 D4 1.03388 -0.00000 0.00000 -0.00004 -0.00004 1.03384 D5 -1.03380 0.00000 0.00000 0.00001 0.00001 -1.03379 D6 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14157 D7 -1.03382 -0.00000 0.00000 -0.00001 -0.00001 -1.03383 D8 1.03376 0.00000 0.00000 0.00001 0.00001 1.03377 D9 3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14156 D10 0.55021 -0.00000 0.00000 -0.00004 -0.00004 0.55018 D11 -0.55013 -0.00000 0.00000 -0.00002 -0.00002 -0.55015 D12 -0.55021 0.00000 0.00000 0.00004 0.00004 -0.55018 D13 0.55010 0.00000 0.00000 0.00003 0.00003 0.55013 D14 0.55014 0.00000 0.00000 0.00002 0.00002 0.55015 D15 -0.55011 -0.00000 0.00000 -0.00002 -0.00002 -0.55013 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000187 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-1.907757D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R5 R(2,3) 3.0368 -DE/DX = 0.0 ! ! R6 R(2,4) 3.0367 -DE/DX = 0.0 ! ! R7 R(2,5) 3.0368 -DE/DX = 0.0 ! ! A1 A(3,1,4) 108.8256 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.8348 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.1033 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8358 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.1039 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.1019 -DE/DX = 0.0 ! ! A7 A(3,2,4) 33.9781 -DE/DX = 0.0 ! ! A8 A(3,2,5) 33.9795 -DE/DX = 0.0 ! ! A9 A(4,2,5) 33.98 -DE/DX = 0.0 ! ! A10 A(1,3,2) 90.384 -DE/DX = 0.0 ! ! A11 A(1,4,2) 90.3863 -DE/DX = 0.0 ! ! A12 A(1,5,2) 90.3829 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -59.2355 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 59.2343 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) -179.9989 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 59.2369 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -59.2323 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -180.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,2) -59.2334 -DE/DX = 0.0 ! ! D8 D(4,1,5,2) 59.23 -DE/DX = 0.0 ! ! D9 D(6,1,5,2) 179.999 -DE/DX = 0.0 ! ! D10 D(4,2,3,1) 31.525 -DE/DX = 0.0 ! ! D11 D(5,2,3,1) -31.5201 -DE/DX = 0.0 ! ! D12 D(3,2,4,1) -31.525 -DE/DX = 0.0 ! ! D13 D(5,2,4,1) 31.5187 -DE/DX = 0.0 ! ! D14 D(3,2,5,1) 31.5205 -DE/DX = 0.0 ! ! D15 D(4,2,5,1) -31.5191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 17 0 -3.233715 -0.000010 0.000008 3 1 0 -0.375008 -0.468664 0.911151 4 1 0 -0.375054 -0.554845 -0.861369 5 1 0 -0.374985 1.023404 -0.049738 6 9 0 1.411052 -0.000012 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 3.233715 0.000000 3 H 1.091088 3.036779 0.000000 4 H 1.091089 3.036734 1.774614 0.000000 5 H 1.091074 3.036806 1.774704 1.774715 0.000000 6 F 1.411052 4.644767 2.059099 2.059108 2.059073 6 6 F 0.000000 Stoichiometry CH3ClF(1-) Framework group C1[X(CH3ClF)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239964 0.000011 0.000009 2 17 0 -1.993751 0.000001 -0.000002 3 1 0 0.864950 -0.466481 0.912272 4 1 0 0.864915 -0.556884 -0.860038 5 1 0 0.864979 1.023294 -0.052169 6 9 0 2.651016 -0.000001 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 159.2183178 1.7144845 1.7144832 Unable to Open any file for archive entry. 1\1\GINC-ANTEC12\FOpt\RB3LYP\6-31G(d,p)\C1H3Cl1F1(1-)\JACK\23-Jan-2023 \0\\#N B3LYP/6-31G(d,p) OPT FREQ\\CH3FCl-react-631Gss-b3-optfre\\-1,1\ C,0.,0.,0.\Cl,-3.233715,-0.00001,0.000008\H,-0.375008,-0.468664,0.9111 51\H,-0.375054,-0.554845,-0.861369\H,-0.374985,1.023404,-0.049738\F,1. 411052,-0.000012,-0.000027\\Version=ES64L-G16RevC.01\State=1-A\HF=-600 .0058483\RMSD=3.588e-09\RMSF=6.123e-06\Dipole=2.5587891,-0.0000076,-0. 0000029\Quadrupole=-13.5222301,6.7612556,6.7609745,0.0000269,0.000146, 0.0000034\PG=C01 [X(C1H3Cl1F1)]\\@ The archive entry for this job was punched. SILVERMAN'S PARADOX - IF MURPHY'S LAW CAN GO WRONG, IT WILL. Job cpu time: 0 days 0 hours 0 minutes 15.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 1.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 23 20:03:27 2023. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=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: "/scratch2/webmo-7009/16721/Gau-43222.chk" ----------------------------- CH3FCl-react-631Gss-b3-optfre ----------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. Cl,0,-3.233715,-0.00001,0.000008 H,0,-0.375008,-0.468664,0.911151 H,0,-0.375054,-0.554845,-0.861369 H,0,-0.374985,1.023404,-0.049738 F,0,1.411052,-0.000012,-0.000027 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0911 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0911 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0911 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R5 R(2,3) 3.0368 calculate D2E/DX2 analytically ! ! R6 R(2,4) 3.0367 calculate D2E/DX2 analytically ! ! R7 R(2,5) 3.0368 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 108.8256 calculate D2E/DX2 analytically ! ! A2 A(3,1,5) 108.8348 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 110.1033 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 108.8358 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.1039 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 110.1019 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 33.9781 calculate D2E/DX2 analytically ! ! A8 A(3,2,5) 33.9795 calculate D2E/DX2 analytically ! ! A9 A(4,2,5) 33.98 calculate D2E/DX2 analytically ! ! A10 A(1,3,2) 90.384 calculate D2E/DX2 analytically ! ! A11 A(1,4,2) 90.3863 calculate D2E/DX2 analytically ! ! A12 A(1,5,2) 90.3829 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) -59.2355 calculate D2E/DX2 analytically ! ! D2 D(5,1,3,2) 59.2343 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,2) -179.9989 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) 59.2369 calculate D2E/DX2 analytically ! ! D5 D(5,1,4,2) -59.2323 calculate D2E/DX2 analytically ! ! D6 D(6,1,4,2) 180.0 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,2) -59.2334 calculate D2E/DX2 analytically ! ! D8 D(4,1,5,2) 59.23 calculate D2E/DX2 analytically ! ! D9 D(6,1,5,2) 179.999 calculate D2E/DX2 analytically ! ! D10 D(4,2,3,1) 31.525 calculate D2E/DX2 analytically ! ! D11 D(5,2,3,1) -31.5201 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,1) -31.525 calculate D2E/DX2 analytically ! ! D13 D(5,2,4,1) 31.5187 calculate D2E/DX2 analytically ! ! D14 D(3,2,5,1) 31.5205 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,1) -31.5191 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 17 0 -3.233715 -0.000010 0.000008 3 1 0 -0.375008 -0.468664 0.911151 4 1 0 -0.375054 -0.554845 -0.861369 5 1 0 -0.374985 1.023404 -0.049738 6 9 0 1.411052 -0.000012 -0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 3.233715 0.000000 3 H 1.091088 3.036779 0.000000 4 H 1.091089 3.036734 1.774614 0.000000 5 H 1.091074 3.036806 1.774704 1.774715 0.000000 6 F 1.411052 4.644767 2.059099 2.059108 2.059073 6 6 F 0.000000 Stoichiometry CH3ClF(1-) Framework group C1[X(CH3ClF)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239964 0.000011 0.000009 2 17 0 -1.993751 0.000001 -0.000002 3 1 0 0.864950 -0.466481 0.912272 4 1 0 0.864915 -0.556884 -0.860038 5 1 0 0.864979 1.023294 -0.052169 6 9 0 2.651016 -0.000001 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 159.2183178 1.7144845 1.7144832 Standard basis: 6-31G(d,p) (6D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 129 primitive gaussians, 64 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 79.8246901375 Hartrees. NAtoms= 6 NActive= 6 NUniq= 6 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 6.19D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "/scratch2/webmo-7009/16721/Gau-43222.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.707106 -0.000842 -0.707106 0.000842 Ang= -90.00 deg. Keep R1 ints in memory in canonical form, NReq=12834734. 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) = -600.005848324 A.U. after 1 cycles NFock= 1 Conv=0.55D-08 -V/T= 2.0041 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 64 NOA= 18 NOB= 18 NVA= 46 NVB= 46 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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 canonical form, NReq=12798247. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 18 vectors produced by pass 0 Test12= 3.94D-15 4.76D-09 XBig12= 1.86D+01 2.85D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 3.94D-15 4.76D-09 XBig12= 1.70D+00 4.05D-01. 18 vectors produced by pass 2 Test12= 3.94D-15 4.76D-09 XBig12= 3.82D-02 6.05D-02. 18 vectors produced by pass 3 Test12= 3.94D-15 4.76D-09 XBig12= 1.01D-03 8.61D-03. 18 vectors produced by pass 4 Test12= 3.94D-15 4.76D-09 XBig12= 1.50D-06 4.66D-04. 7 vectors produced by pass 5 Test12= 3.94D-15 4.76D-09 XBig12= 1.45D-09 1.31D-05. 4 vectors produced by pass 6 Test12= 3.94D-15 4.76D-09 XBig12= 8.78D-13 2.63D-07. 1 vectors produced by pass 7 Test12= 3.94D-15 4.76D-09 XBig12= 1.17D-15 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 102 with 21 vectors. Isotropic polarizability for W= 0.000000 23.01 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.20924 -24.51712 -10.08891 -9.12110 -6.87931 Alpha occ. eigenvalues -- -6.87896 -6.87896 -1.01784 -0.53270 -0.46033 Alpha occ. eigenvalues -- -0.31845 -0.31037 -0.31036 -0.18165 -0.18164 Alpha occ. eigenvalues -- -0.01017 -0.00812 -0.00812 Alpha virt. eigenvalues -- 0.26523 0.29901 0.33133 0.33134 0.61229 Alpha virt. eigenvalues -- 0.68961 0.68963 0.69110 0.73082 0.73082 Alpha virt. eigenvalues -- 0.81008 0.99950 0.99952 1.08211 1.11560 Alpha virt. eigenvalues -- 1.20099 1.20099 1.20417 1.20418 1.24697 Alpha virt. eigenvalues -- 1.31503 1.35179 1.35180 1.58030 1.58031 Alpha virt. eigenvalues -- 1.92276 1.97266 1.97267 2.12867 2.12869 Alpha virt. eigenvalues -- 2.17510 2.19198 2.23399 2.23403 2.73216 Alpha virt. eigenvalues -- 2.73222 2.83469 3.02701 3.02706 3.13319 Alpha virt. eigenvalues -- 3.33016 3.56890 3.56891 4.25974 4.53990 Alpha virt. eigenvalues -- 4.59145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.667852 -0.008237 0.376415 0.376416 0.376425 0.215086 2 Cl -0.008237 17.938277 0.007816 0.007817 0.007815 0.000324 3 H 0.376415 0.007816 0.611612 -0.039022 -0.039013 -0.028344 4 H 0.376416 0.007817 -0.039022 0.611604 -0.039012 -0.028344 5 H 0.376425 0.007815 -0.039013 -0.039012 0.611590 -0.028347 6 F 0.215086 0.000324 -0.028344 -0.028344 -0.028347 9.243478 Mulliken charges: 1 1 C -0.003955 2 Cl -0.953812 3 H 0.110537 4 H 0.110541 5 H 0.110542 6 F -0.373853 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.327665 2 Cl -0.953812 6 F -0.373853 APT charges: 1 1 C 0.606471 2 Cl -0.980290 3 H -0.012566 4 H -0.012558 5 H -0.012567 6 F -0.588491 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.568781 2 Cl -0.980290 6 F -0.588491 Electronic spatial extent (au): = 600.5570 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.5038 Y= -0.0000 Z= 0.0000 Tot= 6.5038 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.5760 YY= -27.2940 ZZ= -27.2944 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.1879 YY= 9.0941 ZZ= 9.0937 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 39.1576 YYY= 0.4748 ZZZ= 0.0731 XYY= 10.0927 XXY= 0.0001 XXZ= 0.0001 XZZ= 10.0924 YZZ= -0.4747 YYZ= -0.0732 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -794.1596 YYYY= -35.5136 ZZZZ= -35.5135 XXXY= 0.0001 XXXZ= -0.0000 YYYX= 0.3277 YYYZ= 0.0000 ZZZX= 0.0503 ZZZY= -0.0000 XXYY= -115.6242 XXZZ= -115.6245 YYZZ= -11.8378 XXYZ= -0.0000 YYXZ= -0.0505 ZZXY= -0.3276 N-N= 7.982469013748D+01 E-N=-1.593191319777D+03 KE= 5.975434888116D+02 Exact polarizability: 30.861 0.000 19.079 -0.000 -0.000 19.078 Approx polarizability: 36.425 0.000 23.606 -0.000 0.000 23.605 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.3547 -0.0039 -0.0012 0.0022 1.7091 7.3806 Low frequencies --- 82.1933 82.5574 116.0573 Diagonal vibrational polarizability: 48.0550009 29.2593921 29.5044904 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 82.1924 82.5571 116.0572 Red. masses -- 2.8152 2.8158 11.2487 Frc consts -- 0.0112 0.0113 0.0893 IR Inten -- 7.3544 7.3569 21.5479 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.32 -0.00 0.32 0.03 -0.41 -0.00 0.00 2 17 -0.00 0.01 -0.05 0.00 -0.05 -0.01 0.40 0.00 -0.00 3 1 0.37 -0.05 0.46 -0.14 0.45 0.04 -0.41 -0.00 0.00 4 1 -0.31 -0.04 0.46 -0.25 0.45 0.06 -0.41 -0.00 0.00 5 1 -0.06 -0.05 0.45 0.39 0.47 0.04 -0.41 -0.01 0.00 6 9 0.00 0.02 -0.18 -0.00 -0.18 -0.02 -0.41 0.00 -0.00 4 5 6 A A A Frequencies -- 999.4940 1142.8398 1143.0146 Red. masses -- 8.1897 1.2599 1.2598 Frc consts -- 4.8203 0.9695 0.9697 IR Inten -- 183.7544 3.3221 3.3210 Atom AN X Y Z X Y Z X Y Z 1 6 0.59 0.00 -0.00 -0.00 0.01 -0.13 0.00 -0.13 -0.01 2 17 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 3 1 0.39 0.02 -0.04 0.70 0.02 0.15 -0.29 0.22 0.05 4 1 0.39 0.02 0.04 -0.60 -0.06 0.17 -0.47 0.20 -0.03 5 1 0.39 -0.05 0.00 -0.10 -0.01 0.23 0.75 0.13 0.03 6 9 -0.44 -0.00 0.00 0.00 -0.00 0.05 -0.00 0.05 0.00 7 8 9 A A A Frequencies -- 1451.5439 1487.8665 1487.9104 Red. masses -- 1.1378 1.0562 1.0562 Frc consts -- 1.4125 1.3776 1.3777 IR Inten -- 0.2975 4.2338 4.2334 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.00 -0.00 0.00 -0.02 -0.06 0.00 -0.06 0.02 2 17 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 3 1 0.53 -0.10 0.19 -0.20 0.52 0.16 0.21 0.42 0.33 4 1 0.53 -0.12 -0.18 0.28 -0.23 -0.02 0.07 0.59 -0.42 5 1 0.53 0.21 -0.01 -0.08 -0.00 0.72 -0.28 -0.15 -0.20 6 9 -0.02 0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 3080.7702 3171.7581 3171.9049 Red. masses -- 1.0286 1.1083 1.1083 Frc consts -- 5.7520 6.5693 6.5700 IR Inten -- 16.2083 34.1445 34.1266 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 -0.00 -0.00 -0.01 -0.10 0.00 -0.10 0.01 2 17 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 -0.18 -0.25 0.49 -0.22 -0.31 0.58 0.14 0.16 -0.36 4 1 -0.18 -0.30 -0.46 0.23 0.38 0.56 0.13 0.18 0.32 5 1 -0.18 0.55 -0.03 -0.01 0.02 -0.03 -0.26 0.77 -0.04 6 9 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 17 and mass 34.96885 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 Atom 6 has atomic number 9 and mass 18.99840 Molecular mass: 68.99073 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.335011052.643621052.64445 X 1.00000 -0.00000 0.00000 Y 0.00000 1.00000 -0.00000 Z -0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.64127 0.08228 0.08228 Rotational constants (GHZ): 159.21832 1.71448 1.71448 Zero-point vibrational energy 104182.2 (Joules/Mol) 24.90015 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 118.26 118.78 166.98 1438.05 1644.29 (Kelvin) 1644.54 2088.45 2140.71 2140.77 4432.54 4563.45 4563.66 Zero-point correction= 0.039681 (Hartree/Particle) Thermal correction to Energy= 0.044851 Thermal correction to Enthalpy= 0.045795 Thermal correction to Gibbs Free Energy= 0.010766 Sum of electronic and zero-point Energies= -599.966167 Sum of electronic and thermal Energies= -599.960997 Sum of electronic and thermal Enthalpies= -599.960053 Sum of electronic and thermal Free Energies= -599.995082 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 28.144 12.934 73.725 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.612 Rotational 0.889 2.981 24.044 Vibrational 26.367 6.972 11.070 Vibration 1 0.600 1.961 3.838 Vibration 2 0.600 1.961 3.829 Vibration 3 0.608 1.936 3.165 Q Log10(Q) Ln(Q) Total Bot 0.111699D-04 -4.951949 -11.402285 Total V=0 0.199521D+14 13.299989 30.624357 Vib (Bot) 0.123615D-16 -16.907927 -38.931942 Vib (Bot) 1 0.250476D+01 0.398767 0.918194 Vib (Bot) 2 0.249355D+01 0.396819 0.913709 Vib (Bot) 3 0.176241D+01 0.246108 0.566684 Vib (V=0) 0.220806D+02 1.344011 3.094700 Vib (V=0) 1 0.305418D+01 0.484895 1.116511 Vib (V=0) 2 0.304319D+01 0.483329 1.112906 Vib (V=0) 3 0.233197D+01 0.367722 0.846712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.225237D+08 7.352640 16.930079 Rotational 0.401179D+05 4.603338 10.599578 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005120 -0.000017666 0.000002370 2 17 0.000009251 0.000003395 -0.000001232 3 1 -0.000001909 0.000007079 0.000001947 4 1 -0.000001421 0.000007598 -0.000002273 5 1 -0.000009992 0.000001536 -0.000000504 6 9 -0.000001049 -0.000001941 -0.000000308 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017666 RMS 0.000006112 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006750 RMS 0.000002292 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. ITU= 0 Eigenvalues --- 0.00078 0.00079 0.00313 0.04457 0.05637 Eigenvalues --- 0.05637 0.10331 0.10332 0.29309 0.29313 Eigenvalues --- 0.30160 0.35077 Angle between quadratic step and forces= 65.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040237 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06186 -0.00000 0.00000 -0.00000 -0.00000 2.06186 R2 2.06186 -0.00000 0.00000 -0.00001 -0.00001 2.06185 R3 2.06183 0.00000 0.00000 0.00001 0.00001 2.06184 R4 2.66650 -0.00000 0.00000 0.00001 0.00001 2.66651 R5 5.73868 -0.00000 0.00000 0.00006 0.00006 5.73874 R6 5.73860 -0.00000 0.00000 -0.00067 -0.00067 5.73792 R7 5.73873 -0.00001 0.00000 -0.00250 -0.00250 5.73623 A1 1.89937 0.00001 0.00000 0.00010 0.00010 1.89947 A2 1.89953 -0.00000 0.00000 -0.00008 -0.00008 1.89945 A3 1.92166 0.00000 0.00000 -0.00002 -0.00002 1.92165 A4 1.89954 -0.00000 0.00000 -0.00010 -0.00010 1.89944 A5 1.92168 -0.00000 0.00000 0.00000 0.00000 1.92168 A6 1.92164 0.00000 0.00000 0.00009 0.00009 1.92174 A7 0.59303 0.00000 0.00000 0.00005 0.00005 0.59308 A8 0.59305 0.00000 0.00000 0.00011 0.00011 0.59317 A9 0.59306 0.00000 0.00000 0.00015 0.00015 0.59321 A10 1.57750 -0.00000 0.00000 -0.00057 -0.00057 1.57693 A11 1.57754 -0.00000 0.00000 -0.00021 -0.00021 1.57733 A12 1.57748 0.00000 0.00000 0.00068 0.00068 1.57815 D1 -1.03385 0.00000 0.00000 -0.00043 -0.00043 -1.03429 D2 1.03383 -0.00000 0.00000 -0.00054 -0.00054 1.03329 D3 -3.14157 -0.00000 0.00000 -0.00049 -0.00049 3.14112 D4 1.03388 -0.00000 0.00000 0.00065 0.00065 1.03453 D5 -1.03380 0.00000 0.00000 0.00075 0.00075 -1.03305 D6 3.14159 0.00000 0.00000 0.00070 0.00070 -3.14090 D7 -1.03382 -0.00000 0.00000 -0.00022 -0.00022 -1.03404 D8 1.03376 0.00000 0.00000 -0.00020 -0.00020 1.03356 D9 3.14157 -0.00000 0.00000 -0.00021 -0.00021 3.14137 D10 0.55021 -0.00000 0.00000 0.00016 0.00016 0.55037 D11 -0.55013 -0.00000 0.00000 0.00002 0.00002 -0.55011 D12 -0.55021 0.00000 0.00000 -0.00016 -0.00016 -0.55038 D13 0.55010 0.00000 0.00000 -0.00011 -0.00011 0.54999 D14 0.55014 0.00000 0.00000 -0.00001 -0.00001 0.55012 D15 -0.55011 -0.00000 0.00000 0.00012 0.00012 -0.55000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001166 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-8.879766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0911 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R5 R(2,3) 3.0368 -DE/DX = 0.0 ! ! R6 R(2,4) 3.0367 -DE/DX = 0.0 ! ! R7 R(2,5) 3.0368 -DE/DX = 0.0 ! ! A1 A(3,1,4) 108.8256 -DE/DX = 0.0 ! ! A2 A(3,1,5) 108.8348 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.1033 -DE/DX = 0.0 ! ! A4 A(4,1,5) 108.8358 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.1039 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.1019 -DE/DX = 0.0 ! ! A7 A(3,2,4) 33.9781 -DE/DX = 0.0 ! ! A8 A(3,2,5) 33.9795 -DE/DX = 0.0 ! ! A9 A(4,2,5) 33.98 -DE/DX = 0.0 ! ! A10 A(1,3,2) 90.384 -DE/DX = 0.0 ! ! A11 A(1,4,2) 90.3863 -DE/DX = 0.0 ! ! A12 A(1,5,2) 90.3829 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -59.2355 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 59.2343 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 180.0011 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 59.2369 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -59.2323 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -180.0 -DE/DX = 0.0 ! ! D7 D(3,1,5,2) -59.2334 -DE/DX = 0.0 ! ! D8 D(4,1,5,2) 59.23 -DE/DX = 0.0 ! ! D9 D(6,1,5,2) 179.999 -DE/DX = 0.0 ! ! D10 D(4,2,3,1) 31.525 -DE/DX = 0.0 ! ! D11 D(5,2,3,1) -31.5201 -DE/DX = 0.0 ! ! D12 D(3,2,4,1) -31.525 -DE/DX = 0.0 ! ! D13 D(5,2,4,1) 31.5187 -DE/DX = 0.0 ! ! D14 D(3,2,5,1) 31.5205 -DE/DX = 0.0 ! ! D15 D(4,2,5,1) -31.5191 -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 0.255879D+01 0.650379D+01 0.216943D+02 x 0.255879D+01 0.650379D+01 0.216943D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.230062D+02 0.340917D+01 0.379321D+01 aniso 0.117821D+02 0.174593D+01 0.194261D+01 xx 0.308610D+02 0.457312D+01 0.508829D+01 yx 0.209358D-03 0.310237D-04 0.345185D-04 yy 0.190792D+02 0.282725D+01 0.314574D+01 zx -0.112651D-03 -0.166931D-04 -0.185736D-04 zy -0.335309D-04 -0.496877D-05 -0.552850D-05 zz 0.190785D+02 0.282714D+01 0.314562D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 -0.00000000 0.00000000 17 -0.00000805 -0.00003711 -6.11083571 1 -1.72182767 -0.88564358 -0.70866177 1 1.62774920 -1.04851206 -0.70874433 1 0.09399778 1.93395088 -0.70862461 9 0.00004794 -0.00001473 2.66650183 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.255879D+01 0.650379D+01 0.216943D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.255879D+01 0.650379D+01 0.216943D+02 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 0.230062D+02 0.340917D+01 0.379321D+01 aniso 0.117821D+02 0.174593D+01 0.194261D+01 xx 0.190785D+02 0.282714D+01 0.314562D+01 yx 0.335331D-04 0.496909D-05 0.552886D-05 yy 0.190792D+02 0.282725D+01 0.314574D+01 zx 0.990268D-04 0.146743D-04 0.163273D-04 zy 0.244474D-03 0.362272D-04 0.403082D-04 zz 0.308610D+02 0.457312D+01 0.508829D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-ANTEC12\Freq\RB3LYP\6-31G(d,p)\C1H3Cl1F1(1-)\JACK\23-Jan-2023 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq\\CH3FCl-react-631Gss-b3-optfre\\-1,1\C,0.,0.,0.\Cl,-3.233715,-0.0 0001,0.000008\H,-0.375008,-0.468664,0.911151\H,-0.375054,-0.554845,-0. 861369\H,-0.374985,1.023404,-0.049738\F,1.411052,-0.000012,-0.000027\\ Version=ES64L-G16RevC.01\State=1-A\HF=-600.0058483\RMSD=5.457e-09\RMSF =6.112e-06\ZeroPoint=0.0396809\Thermal=0.044851\ETot=-599.9609973\HTot =-599.9600531\GTot=-599.9950825\Dipole=2.5587889,-0.0000076,-0.000003\ DipoleDeriv=1.1568784,0.0000066,-0.0000211,-0.0000105,0.331258,-0.0000 017,-0.000014,0.0000042,0.3312776,-1.112237,0.0000043,-0.0000015,0.000 0105,-0.9143172,-0.0000009,-0.0000004,-0.0000009,-0.9143149,0.0489639, -0.0018992,0.0037104,-0.0305087,0.0128656,0.0786004,0.0593498,0.078581 2,-0.0995264,0.0489758,-0.002258,-0.0035111,-0.0361278,-0.0033681,-0.0 879671,-0.0561109,-0.0879518,-0.083283,0.0489139,0.0041445,-0.0002018, 0.0666337,-0.1394444,0.0093717,-0.003236,0.0093673,0.0528304,-1.191495 ,0.0000018,0.000025,0.0000029,-0.2869939,-0.0000024,0.0000116,0.,-0.28 69837\Polar=30.8609635,0.0002094,19.0792177,-0.0001127,-0.0000335,19.0 784965\Quadrupole=-13.52223,6.7612556,6.7609744,0.0000268,0.0001461,0. 0000033\PG=C01 [X(C1H3Cl1F1)]\NImag=0\\0.43784752,-0.00000146,0.605402 46,0.00000252,-0.00000568,0.60531550,0.00062220,0.00000003,0.00000014, 0.00882721,-0.00000072,-0.00269525,-0.00000004,0.00001013,0.00035429,0 .00000060,-0.00000015,-0.00269512,-0.00000531,-0.00000009,0.00035262,- 0.06885809,-0.03413342,0.06636604,-0.00061115,-0.00025984,0.00050360,0 .08708636,-0.03640714,-0.10504214,0.10273820,-0.00047167,-0.00034671,- 0.00083753,0.04152940,0.10395191,0.07078561,0.10273686,-0.25193299,0.0 0091565,-0.00083802,0.00085198,-0.08074317,-0.10993383,0.26114178,-0.0 6886245,-0.04041796,-0.06275168,-0.00061875,-0.00030536,-0.00047225,0. 00582309,0.00448990,0.00677352,0.08710175,-0.04311031,-0.12626005,-0.1 1498174,-0.00055899,-0.00017846,0.00093850,0.00381494,0.00858159,0.012 67931,0.04917353,0.12666190,-0.06693089,-0.11497967,-0.23070298,-0.000 86179,0.00093914,0.00067145,-0.00717990,-0.01546942,-0.02006126,0.0763 3982,0.12303170,0.23843193,-0.06886171,0.07455211,-0.00362040,-0.00062 805,0.00055574,-0.00002664,0.00582291,-0.00812214,0.00028707,0.0058194 3,-0.00811439,0.00050340,0.08711449,0.07951864,-0.30420703,0.01224891, 0.00102072,0.00125864,-0.00010076,0.00362033,-0.01168578,-0.00097592,0 .00430981,-0.01410523,0.00237156,-0.09069366,0.31708617,-0.00386130,0. 01224973,-0.05278920,-0.00004871,-0.00010101,-0.00078840,-0.00727840,0 .02717148,0.00021497,0.00689258,-0.02577570,0.00263136,0.00440304,-0.0 1310739,0.04805447,-0.23188746,0.00000070,0.00000337,-0.00759146,0.000 00005,0.,-0.02926311,-0.00101835,0.00198133,-0.02926306,-0.00120478,-0 .00187065,-0.02926707,0.00222416,-0.00010722,0.32727217,0.00000100,-0. 06719799,0.00000035,-0.00000021,0.00160748,0.00000004,-0.01457141,0.00 454113,-0.00366841,-0.01724992,0.00530024,0.00410669,0.03182233,0.0116 5323,-0.00043710,-0.00000179,0.04409590,0.00000346,-0.00000110,-0.0671 9520,0.00000002,0.00000002,0.00160748,0.02833182,-0.00366890,0.0097855 1,-0.02678199,0.00410794,0.00902951,-0.00154647,-0.00043640,0.00267680 ,-0.00000683,-0.00000156,0.04409591\\-0.00000512,0.00001767,-0.0000023 7,-0.00000925,-0.00000339,0.00000123,0.00000191,-0.00000708,-0.0000019 5,0.00000142,-0.00000760,0.00000227,0.00000999,-0.00000154,0.00000050, 0.00000105,0.00000194,0.00000031\\\@ The archive entry for this job was punched. CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 38.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 23 20:03:30 2023.