Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385477/Gau-97686.inp" -scrdir="/scratch/webmo-1704971/385477/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 97687. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-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; ------------------- CH3Cl chloromethane ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C Cl 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 1.76 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) 1.76 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 17 0 0.000000 0.000000 1.760000 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 Cl 1.760000 0.000000 3 H 1.090000 2.358948 0.000000 4 H 1.090000 2.358948 1.779963 0.000000 5 H 1.090000 2.358948 1.779963 1.779963 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),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 -1.108846 2 17 0 0.000000 0.000000 0.651154 3 1 0 -0.000000 1.027662 -1.472179 4 1 0 0.889981 -0.513831 -1.472179 5 1 0 -0.889981 -0.513831 -1.472179 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742734 13.5752351 13.5752351 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 80 basis functions, 125 primitive gaussians, 84 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.7395328887 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= 80 RedAO= T EigKep= 1.35D-03 NBF= 55 25 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 55 25 ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=19817860. 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) = -500.153820172 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0025 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54450 -10.22820 -9.45901 -7.22371 -7.21367 Alpha occ. eigenvalues -- -7.21367 -0.86299 -0.68124 -0.45563 -0.45563 Alpha occ. eigenvalues -- -0.42517 -0.30262 -0.30262 Alpha virt. eigenvalues -- -0.00581 0.01389 0.04870 0.04870 0.07009 Alpha virt. eigenvalues -- 0.09089 0.09862 0.09862 0.13038 0.13038 Alpha virt. eigenvalues -- 0.17422 0.20184 0.36249 0.36249 0.39145 Alpha virt. eigenvalues -- 0.43212 0.43212 0.45185 0.46653 0.46653 Alpha virt. eigenvalues -- 0.50122 0.50122 0.55735 0.55735 0.60736 Alpha virt. eigenvalues -- 0.72303 0.80638 0.84724 0.84724 1.02993 Alpha virt. eigenvalues -- 1.02993 1.08570 1.23263 1.42273 1.65645 Alpha virt. eigenvalues -- 1.65645 1.82791 2.07229 2.07229 2.15299 Alpha virt. eigenvalues -- 2.15299 2.25021 2.32479 2.32479 2.36592 Alpha virt. eigenvalues -- 2.40146 2.40146 2.54264 2.54264 2.61669 Alpha virt. eigenvalues -- 2.64317 2.64317 2.87920 3.06545 3.06545 Alpha virt. eigenvalues -- 3.27178 3.27178 3.32410 3.62978 4.14480 Alpha virt. eigenvalues -- 4.14480 9.73410 23.86057 25.87255 25.87255 Alpha virt. eigenvalues -- 26.83554 215.72764 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.962051 0.243253 0.398208 0.398208 0.398208 2 Cl 0.243253 16.924307 -0.044513 -0.044513 -0.044513 3 H 0.398208 -0.044513 0.565898 -0.032122 -0.032122 4 H 0.398208 -0.044513 -0.032122 0.565898 -0.032122 5 H 0.398208 -0.044513 -0.032122 -0.032122 0.565898 Mulliken charges: 1 1 C -0.399930 2 Cl -0.034023 3 H 0.144651 4 H 0.144651 5 H 0.144651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.034023 2 Cl -0.034023 Electronic spatial extent (au): = 130.2026 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8898 Tot= 1.8898 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1693 YY= -20.1693 ZZ= -18.2844 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6283 YY= -0.6283 ZZ= 1.2566 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.7871 ZZZ= 2.1291 XYY= 0.0000 XXY= -0.7871 XXZ= -0.9392 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.9392 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9051 YYYY= -29.9051 ZZZZ= -116.1266 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -1.1315 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -9.9684 XXZZ= -24.4930 YYZZ= -24.4930 XXYZ= 1.1315 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.173953288871D+01 E-N=-1.289961433892D+03 KE= 4.988834207526D+02 Symmetry A' KE= 4.510432751859D+02 Symmetry A" KE= 4.784014556673D+01 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 -0.020914665 2 17 -0.000000000 -0.000000000 0.016090345 3 1 -0.001211689 -0.000000000 0.001608107 4 1 0.000605844 0.001049353 0.001608107 5 1 0.000605844 -0.001049353 0.001608107 ------------------------------------------------------------------- Cartesian Forces: Max 0.020914665 RMS 0.006872578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016090345 RMS 0.004396497 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 0.29539 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 --- 0.29539 0.34813 0.34813 0.34813 RFO step: Lambda=-9.45109828D-04 EMin= 5.08565162D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01085671 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00003754 RMS(Int)= 0.00003743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003743 ClnCor: largest displacement from symmetrization is 3.32D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.01609 0.00000 0.05430 0.05430 3.38022 R2 2.05980 -0.00168 0.00000 -0.00481 -0.00479 2.05502 R3 2.05980 -0.00168 0.00000 -0.00481 -0.00479 2.05502 R4 2.05980 -0.00168 0.00000 -0.00481 -0.00479 2.05502 A1 1.91063 -0.00025 0.00000 -0.00677 -0.00679 1.90385 A2 1.91063 -0.00040 0.00000 -0.00687 -0.00679 1.90385 A3 1.91063 -0.00077 0.00000 -0.00698 -0.00679 1.90385 A4 1.91063 0.00010 0.00000 0.00673 0.00674 1.91737 A5 1.91063 0.00062 0.00000 0.00694 0.00674 1.91737 A6 1.91063 0.00070 0.00000 0.00694 0.00674 1.91737 D1 -2.09440 0.00049 0.00000 0.00838 0.00836 -2.08603 D2 2.09440 -0.00040 0.00000 -0.00831 -0.00836 2.08603 D3 -2.09440 0.00053 0.00000 0.00844 0.00836 -2.08603 D4 2.09440 0.00093 0.00000 0.01675 0.01672 2.11112 Item Value Threshold Converged? Maximum Force 0.016090 0.000450 NO RMS Force 0.004396 0.000300 NO Maximum Displacement 0.034495 0.001800 NO RMS Displacement 0.010884 0.001200 NO Predicted change in Energy=-4.745782D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.010479 2 17 0 -0.000000 -0.000000 1.778254 3 1 0 1.027710 -0.000000 -0.366003 4 1 0 -0.513855 -0.890023 -0.366003 5 1 0 -0.513855 0.890023 -0.366003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.788733 0.000000 3 H 1.087467 2.377819 0.000000 4 H 1.087467 2.377819 1.780046 0.000000 5 H 1.087467 2.377819 1.780046 1.780046 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),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 -1.128534 2 17 0 0.000000 0.000000 0.660199 3 1 0 -0.000000 1.027710 -1.484058 4 1 0 0.890023 -0.513855 -1.484058 5 1 0 -0.890023 -0.513855 -1.484058 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2594606 13.2060290 13.2060290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 80 basis functions, 125 primitive gaussians, 84 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 51.1764107369 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= 80 RedAO= T EigKep= 1.42D-03 NBF= 55 25 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 55 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385477/Gau-97687.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=19817860. 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) = -500.154439123 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0026 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 -0.009222089 2 17 -0.000000000 0.000000000 0.004346788 3 1 0.000047085 -0.000000000 0.001625100 4 1 -0.000023542 -0.000040777 0.001625100 5 1 -0.000023542 0.000040777 0.001625100 ------------------------------------------------------------------- Cartesian Forces: Max 0.009222089 RMS 0.002730946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004346788 RMS 0.001358747 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= -6.19D-04 DEPred=-4.75D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.15D-02 DXNew= 5.0454D-01 1.8446D-01 Trust test= 1.30D+00 RLast= 6.15D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.23827 R2 0.00646 0.34740 R3 0.00646 -0.00072 0.34740 R4 0.00646 -0.00072 -0.00072 0.34740 A1 0.02026 -0.00210 -0.00210 -0.00210 0.15876 A2 0.02126 -0.00220 -0.00220 -0.00220 -0.00123 A3 0.02394 -0.00247 -0.00247 -0.00247 -0.00121 A4 -0.01887 0.00196 0.00196 0.00196 0.00124 A5 -0.02257 0.00233 0.00233 0.00233 0.00121 A6 -0.02310 0.00239 0.00239 0.00239 0.00121 D1 -0.00383 0.00039 0.00039 0.00039 -0.00001 D2 0.00333 -0.00034 -0.00034 -0.00034 0.00000 D3 -0.00425 0.00043 0.00043 0.00043 -0.00001 D4 -0.00757 0.00077 0.00077 0.00077 -0.00001 A2 A3 A4 A5 A6 A2 0.15878 A3 -0.00119 0.15888 A4 0.00124 0.00123 0.15877 A5 0.00119 0.00114 -0.00123 0.15884 A6 0.00119 0.00113 -0.00123 -0.00115 0.15887 D1 -0.00002 -0.00006 -0.00001 0.00004 0.00005 D2 0.00002 0.00005 0.00002 -0.00004 -0.00004 D3 -0.00003 -0.00008 -0.00001 0.00005 0.00006 D4 -0.00004 -0.00013 -0.00003 0.00009 0.00010 D1 D2 D3 D4 D1 0.00240 D2 -0.00005 0.00239 D3 0.00006 -0.00005 0.00242 D4 0.00011 -0.00009 0.00012 0.00257 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04438 0.05399 0.08700 0.15464 0.16000 Eigenvalues --- 0.24916 0.34715 0.34813 0.34813 RFO step: Lambda=-1.56203766D-04 EMin= 4.43805805D-02 Quartic linear search produced a step of 0.53802. Iteration 1 RMS(Cart)= 0.00890541 RMS(Int)= 0.00029808 Iteration 2 RMS(Cart)= 0.00016029 RMS(Int)= 0.00024778 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024778 ClnCor: largest displacement from symmetrization is 1.52D-04 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38022 0.00435 0.02921 0.00293 0.03214 3.41235 R2 2.05502 -0.00049 -0.00258 -0.00038 -0.00297 2.05204 R3 2.05502 -0.00049 -0.00258 -0.00038 -0.00297 2.05204 R4 2.05502 -0.00049 -0.00258 -0.00038 -0.00297 2.05204 A1 1.90385 -0.00035 -0.00365 -0.01349 -0.01694 1.88691 A2 1.90385 -0.00054 -0.00365 -0.01335 -0.01694 1.88691 A3 1.90385 -0.00107 -0.00365 -0.01320 -0.01694 1.88691 A4 1.91737 0.00013 0.00362 0.01336 0.01638 1.93375 A5 1.91737 0.00085 0.00362 0.01305 0.01638 1.93375 A6 1.91737 0.00095 0.00362 0.01304 0.01638 1.93375 D1 -2.08603 0.00068 0.00450 0.01659 0.02130 -2.06473 D2 2.08603 -0.00057 -0.00450 -0.01669 -0.02130 2.06473 D3 -2.08603 0.00074 0.00450 0.01652 0.02130 -2.06473 D4 2.11112 0.00131 0.00900 0.03321 0.04260 2.15372 Item Value Threshold Converged? Maximum Force 0.004347 0.000450 NO RMS Force 0.001359 0.000300 NO Maximum Displacement 0.026724 0.001800 NO RMS Displacement 0.008879 0.001200 NO Predicted change in Energy=-1.393460D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 -0.000000 -0.024621 2 17 0 -0.000000 -0.000000 1.781120 3 1 0 1.032087 -0.000000 -0.362201 4 1 0 -0.516043 -0.893813 -0.362201 5 1 0 -0.516043 0.893813 -0.362201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.805740 0.000000 3 H 1.085893 2.378871 0.000000 4 H 1.085893 2.378871 1.787627 0.000000 5 H 1.085893 2.378871 1.787627 1.787627 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),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 -1.141725 2 17 0 0.000000 0.000000 0.664015 3 1 0 0.000000 1.032087 -1.479305 4 1 0 0.893813 -0.516043 -1.479305 5 1 0 -0.893813 -0.516043 -1.479305 --------------------------------------------------------------------- Rotational constants (GHZ): 156.9199829 13.0326033 13.0326033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 80 basis functions, 125 primitive gaussians, 84 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8961023586 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= 80 RedAO= T EigKep= 1.46D-03 NBF= 55 25 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 55 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385477/Gau-97687.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) ExpMin= 4.38D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+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=19817860. 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) = -500.154593900 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 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 -0.000193456 2 17 0.000000000 -0.000000000 0.000019384 3 1 0.000018821 -0.000000000 0.000058024 4 1 -0.000009410 -0.000016299 0.000058024 5 1 -0.000009410 0.000016299 0.000058024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193456 RMS 0.000057134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052178 RMS 0.000026377 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= -1.55D-04 DEPred=-1.39D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 7.68D-02 DXNew= 5.0454D-01 2.3045D-01 Trust test= 1.11D+00 RLast= 7.68D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.23095 R2 0.00716 0.34734 R3 0.00716 -0.00079 0.34734 R4 0.00716 -0.00079 -0.00079 0.34734 A1 0.04962 -0.00526 -0.00526 -0.00526 0.15210 A2 0.04653 -0.00491 -0.00491 -0.00491 -0.00781 A3 0.03837 -0.00401 -0.00401 -0.00401 -0.00756 A4 -0.05125 0.00544 0.00544 0.00544 0.00772 A5 -0.04004 0.00420 0.00420 0.00420 0.00738 A6 -0.03836 0.00402 0.00402 0.00402 0.00733 D1 0.00956 -0.00106 -0.00106 -0.00106 -0.00018 D2 -0.00774 0.00086 0.00086 0.00086 0.00014 D3 0.01051 -0.00117 -0.00117 -0.00117 -0.00022 D4 0.01825 -0.00203 -0.00203 -0.00203 -0.00036 A2 A3 A4 A5 A6 A2 0.15241 A3 -0.00702 0.15440 A4 0.00776 0.00785 0.15257 A5 0.00697 0.00590 -0.00755 0.15394 A6 0.00686 0.00561 -0.00757 -0.00585 0.15441 D1 -0.00059 -0.00169 -0.00025 0.00125 0.00147 D2 0.00048 0.00139 0.00022 -0.00103 -0.00121 D3 -0.00068 -0.00187 -0.00025 0.00139 0.00164 D4 -0.00116 -0.00326 -0.00047 0.00242 0.00285 D1 D2 D3 D4 D1 0.00376 D2 -0.00117 0.00332 D3 0.00154 -0.00128 0.00403 D4 0.00271 -0.00225 0.00297 0.00757 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03964 0.05456 0.08892 0.15471 0.16000 Eigenvalues --- 0.24316 0.34712 0.34813 0.34813 RFO step: Lambda=-4.52890746D-08 EMin= 3.96421042D-02 Quartic linear search produced a step of 0.02421. Iteration 1 RMS(Cart)= 0.00029296 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000578 ClnCor: largest displacement from symmetrization is 2.56D-06 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41235 0.00002 0.00078 -0.00026 0.00051 3.41287 R2 2.05204 -0.00000 -0.00007 0.00003 -0.00004 2.05200 R3 2.05204 -0.00000 -0.00007 0.00003 -0.00004 2.05200 R4 2.05204 -0.00000 -0.00007 0.00003 -0.00004 2.05200 A1 1.88691 -0.00001 -0.00041 -0.00014 -0.00054 1.88637 A2 1.88691 -0.00002 -0.00041 -0.00013 -0.00054 1.88637 A3 1.88691 -0.00004 -0.00041 -0.00013 -0.00054 1.88637 A4 1.93375 0.00000 0.00040 0.00013 0.00051 1.93426 A5 1.93375 0.00003 0.00040 0.00012 0.00051 1.93426 A6 1.93375 0.00004 0.00040 0.00012 0.00051 1.93426 D1 -2.06473 0.00003 0.00052 0.00017 0.00069 -2.06404 D2 2.06473 -0.00002 -0.00052 -0.00017 -0.00069 2.06404 D3 -2.06473 0.00003 0.00052 0.00017 0.00069 -2.06404 D4 2.15372 0.00005 0.00103 0.00034 0.00138 2.15510 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000743 0.001800 YES RMS Displacement 0.000293 0.001200 YES Predicted change in Energy=-1.025017D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1121 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1121 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.1121 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7954 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7954 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7954 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.3005 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.3005 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.3005 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 123.399 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.000000 -0.024621 2 17 0 -0.000000 0.000000 1.781120 3 1 0 1.032087 -0.000000 -0.362201 4 1 0 -0.516043 -0.893813 -0.362201 5 1 0 -0.516043 0.893813 -0.362201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.805740 0.000000 3 H 1.085893 2.378871 0.000000 4 H 1.085893 2.378871 1.787627 0.000000 5 H 1.085893 2.378871 1.787627 1.787627 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),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 -1.141725 2 17 0 0.000000 0.000000 0.664015 3 1 0 -0.000000 1.032087 -1.479305 4 1 0 0.893813 -0.516043 -1.479305 5 1 0 -0.893813 -0.516043 -1.479305 --------------------------------------------------------------------- Rotational constants (GHZ): 156.9199829 13.0326033 13.0326033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54360 -10.23133 -9.45738 -7.22214 -7.21210 Alpha occ. eigenvalues -- -7.21210 -0.85301 -0.68500 -0.45696 -0.45696 Alpha occ. eigenvalues -- -0.41699 -0.30312 -0.30312 Alpha virt. eigenvalues -- -0.01100 0.01100 0.04877 0.04877 0.06818 Alpha virt. eigenvalues -- 0.08545 0.09863 0.09863 0.13073 0.13073 Alpha virt. eigenvalues -- 0.17259 0.20139 0.36069 0.36069 0.39234 Alpha virt. eigenvalues -- 0.43551 0.43551 0.45119 0.46848 0.46848 Alpha virt. eigenvalues -- 0.49749 0.49749 0.55687 0.55687 0.60849 Alpha virt. eigenvalues -- 0.71146 0.79816 0.84021 0.84021 1.02650 Alpha virt. eigenvalues -- 1.02650 1.07291 1.23660 1.41522 1.65618 Alpha virt. eigenvalues -- 1.65618 1.80815 2.08590 2.08590 2.14716 Alpha virt. eigenvalues -- 2.14716 2.24982 2.32042 2.32042 2.35665 Alpha virt. eigenvalues -- 2.39963 2.39963 2.53913 2.53913 2.60238 Alpha virt. eigenvalues -- 2.63601 2.63601 2.85587 3.05528 3.05528 Alpha virt. eigenvalues -- 3.27390 3.27390 3.32300 3.63554 4.14614 Alpha virt. eigenvalues -- 4.14614 9.72873 23.86511 25.86498 25.86498 Alpha virt. eigenvalues -- 26.78636 215.72086 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.960875 0.245481 0.397492 0.397492 0.397492 2 Cl 0.245481 16.927782 -0.042586 -0.042586 -0.042586 3 H 0.397492 -0.042586 0.557742 -0.030380 -0.030380 4 H 0.397492 -0.042586 -0.030380 0.557742 -0.030380 5 H 0.397492 -0.042586 -0.030380 -0.030380 0.557742 Mulliken charges: 1 1 C -0.398833 2 Cl -0.045506 3 H 0.148113 4 H 0.148113 5 H 0.148113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045506 2 Cl -0.045506 Electronic spatial extent (au): = 133.0732 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.0157 Tot= 2.0157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1739 YY= -20.1739 ZZ= -18.1883 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6619 YY= -0.6619 ZZ= 1.3238 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8274 ZZZ= 1.8964 XYY= 0.0000 XXY= -0.8274 XXZ= -1.0664 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0664 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9203 YYYY= -29.9203 ZZZZ= -119.6563 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -1.1973 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -9.9734 XXZZ= -25.0136 YYZZ= -25.0136 XXYZ= 1.1973 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 5.089610235864D+01 E-N=-1.288267303205D+03 KE= 4.988390225583D+02 Symmetry A' KE= 4.510013052395D+02 Symmetry A" KE= 4.783771731884D+01 B after Tr= 0.000000 -0.000000 -0.015605 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C Cl,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=1.80574033 B2=1.08589299 B3=1.08589299 B4=1.08589299 A1=108.11213069 A2=108.11213069 A3=108.11213069 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)\C1H3Cl1\ESSELMAN\07-Jun -2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH3Cl chloromethane\\0,1\C,0 .,0.,-0.0246207619\Cl,0.,0.,1.7811195654\H,1.0320869217,0.,-0.36220064 09\H,-0.5160434608,-0.8938134931,-0.3622006409\H,-0.5160434608,0.89381 34931,-0.3622006409\\Version=ES64L-G16RevC.01\State=1-A1\HF=-500.15459 39\RMSD=3.242e-09\RMSF=5.713e-05\Dipole=0.,0.,-0.7930259\Quadrupole=-0 .4920884,-0.4920884,0.9841767,0.,0.,0.\PG=C03V [C3(C1Cl1),3SGV(H1)]\\@ The archive entry for this job was punched. "TIGER, TIGER BURNING BRIGHT IN THE FOREST OF THE NIGHT. WHAT IMMORTAL HAND OR EYE CAN FRAME THY FEARFUL SYMMETRYE?" - WILLIAM BLAKE Job cpu time: 0 days 0 hours 1 minutes 33.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 17:47:03 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-1704971/385477/Gau-97687.chk" ------------------- CH3Cl chloromethane ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,-0.0246207619 Cl,0,0.,0.,1.7811195654 H,0,1.0320869217,0.,-0.3622006409 H,0,-0.5160434608,-0.8938134931,-0.3622006409 H,0,-0.5160434608,0.8938134931,-0.3622006409 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0859 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0859 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0859 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1121 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.1121 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 108.1121 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 110.7954 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 110.7954 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 110.7954 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -118.3005 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 118.3005 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -118.3005 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 123.399 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 -0.024621 2 17 0 -0.000000 0.000000 1.781120 3 1 0 1.032087 -0.000000 -0.362201 4 1 0 -0.516043 -0.893813 -0.362201 5 1 0 -0.516043 0.893813 -0.362201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 Cl 1.805740 0.000000 3 H 1.085893 2.378871 0.000000 4 H 1.085893 2.378871 1.787627 0.000000 5 H 1.085893 2.378871 1.787627 1.787627 0.000000 Stoichiometry CH3Cl Framework group C3V[C3(CCl),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 -1.141725 2 17 0 0.000000 0.000000 0.664015 3 1 0 -0.000000 1.032087 -1.479305 4 1 0 0.893813 -0.516043 -1.479305 5 1 0 -0.893813 -0.516043 -1.479305 --------------------------------------------------------------------- Rotational constants (GHZ): 156.9199829 13.0326033 13.0326033 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 59 symmetry adapted cartesian basis functions of A' symmetry. There are 25 symmetry adapted cartesian basis functions of A" symmetry. There are 55 symmetry adapted basis functions of A' symmetry. There are 25 symmetry adapted basis functions of A" symmetry. 80 basis functions, 125 primitive gaussians, 84 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 50.8961023586 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= 80 RedAO= T EigKep= 1.46D-03 NBF= 55 25 NBsUse= 80 1.00D-06 EigRej= -1.00D+00 NBFU= 55 25 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385477/Gau-97687.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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=19817860. 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) = -500.154593900 A.U. after 1 cycles NFock= 1 Conv=0.61D-09 -V/T= 2.0026 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 80 NBasis= 80 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 80 NOA= 13 NOB= 13 NVA= 67 NVB= 67 **** Warning!!: The largest alpha MO coefficient is 0.12583431D+02 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=19766517. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 7.26D-15 8.33D-09 XBig12= 2.40D+01 3.25D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 7.26D-15 8.33D-09 XBig12= 3.56D+00 5.66D-01. 12 vectors produced by pass 2 Test12= 7.26D-15 8.33D-09 XBig12= 4.33D-02 8.56D-02. 12 vectors produced by pass 3 Test12= 7.26D-15 8.33D-09 XBig12= 1.09D-04 2.61D-03. 12 vectors produced by pass 4 Test12= 7.26D-15 8.33D-09 XBig12= 5.81D-07 2.10D-04. 9 vectors produced by pass 5 Test12= 7.26D-15 8.33D-09 XBig12= 2.14D-09 1.57D-05. 3 vectors produced by pass 6 Test12= 7.26D-15 8.33D-09 XBig12= 1.78D-12 3.35D-07. 1 vectors produced by pass 7 Test12= 7.26D-15 8.33D-09 XBig12= 2.05D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 73 with 12 vectors. Isotropic polarizability for W= 0.000000 26.08 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) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.54360 -10.23133 -9.45738 -7.22214 -7.21210 Alpha occ. eigenvalues -- -7.21210 -0.85301 -0.68500 -0.45696 -0.45696 Alpha occ. eigenvalues -- -0.41699 -0.30312 -0.30312 Alpha virt. eigenvalues -- -0.01100 0.01100 0.04877 0.04877 0.06818 Alpha virt. eigenvalues -- 0.08545 0.09863 0.09863 0.13073 0.13073 Alpha virt. eigenvalues -- 0.17259 0.20139 0.36069 0.36069 0.39234 Alpha virt. eigenvalues -- 0.43551 0.43551 0.45119 0.46848 0.46848 Alpha virt. eigenvalues -- 0.49749 0.49749 0.55687 0.55687 0.60849 Alpha virt. eigenvalues -- 0.71146 0.79816 0.84021 0.84021 1.02650 Alpha virt. eigenvalues -- 1.02650 1.07291 1.23660 1.41522 1.65618 Alpha virt. eigenvalues -- 1.65618 1.80815 2.08590 2.08590 2.14716 Alpha virt. eigenvalues -- 2.14716 2.24982 2.32042 2.32042 2.35665 Alpha virt. eigenvalues -- 2.39963 2.39963 2.53913 2.53913 2.60238 Alpha virt. eigenvalues -- 2.63601 2.63601 2.85587 3.05528 3.05528 Alpha virt. eigenvalues -- 3.27390 3.27390 3.32300 3.63554 4.14614 Alpha virt. eigenvalues -- 4.14614 9.72873 23.86511 25.86498 25.86498 Alpha virt. eigenvalues -- 26.78636 215.72086 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.960875 0.245481 0.397492 0.397492 0.397492 2 Cl 0.245481 16.927782 -0.042586 -0.042586 -0.042586 3 H 0.397492 -0.042586 0.557742 -0.030380 -0.030380 4 H 0.397492 -0.042586 -0.030380 0.557742 -0.030380 5 H 0.397492 -0.042586 -0.030380 -0.030380 0.557742 Mulliken charges: 1 1 C -0.398833 2 Cl -0.045506 3 H 0.148113 4 H 0.148113 5 H 0.148113 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.045506 2 Cl -0.045506 APT charges: 1 1 C 0.289481 2 Cl -0.287169 3 H -0.000770 4 H -0.000771 5 H -0.000771 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.287170 2 Cl -0.287169 Electronic spatial extent (au): = 133.0732 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.0157 Tot= 2.0157 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.1739 YY= -20.1739 ZZ= -18.1883 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6619 YY= -0.6619 ZZ= 1.3238 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8274 ZZZ= 1.8964 XYY= 0.0000 XXY= -0.8274 XXZ= -1.0664 XZZ= 0.0000 YZZ= 0.0000 YYZ= -1.0664 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -29.9203 YYYY= -29.9203 ZZZZ= -119.6563 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -1.1973 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -9.9734 XXZZ= -25.0136 YYZZ= -25.0136 XXYZ= 1.1973 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 5.089610235864D+01 E-N=-1.288267304339D+03 KE= 4.988390230092D+02 Symmetry A' KE= 4.510013055731D+02 Symmetry A" KE= 4.783771743616D+01 Exact polarizability: 22.557 0.000 22.557 -0.000 0.000 33.137 Approx polarizability: 31.343 -0.000 31.343 -0.000 0.000 46.497 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 --- -16.8566 -0.0160 -0.0024 0.0112 3.4900 3.4933 Low frequencies --- 705.9169 1025.0429 1025.0430 Diagonal vibrational polarizability: 0.1754874 0.1754847 1.7853851 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 -- 705.9169 1025.0429 1025.0430 Red. masses -- 7.4776 1.1650 1.1650 Frc consts -- 2.1954 0.7212 0.7212 IR Inten -- 28.4031 3.4215 3.4213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.63 -0.11 0.00 -0.00 -0.00 -0.11 0.00 2 17 -0.00 -0.00 -0.25 0.02 -0.00 0.00 0.00 0.02 -0.00 3 1 -0.00 -0.06 0.42 0.27 -0.00 -0.00 0.00 0.13 0.76 4 1 -0.05 0.03 0.42 0.16 0.06 0.65 0.06 0.23 -0.38 5 1 0.05 0.03 0.42 0.16 -0.06 -0.65 -0.06 0.23 -0.38 4 5 6 A1 E E Frequencies -- 1376.0930 1481.5056 1481.5056 Red. masses -- 1.1262 1.0566 1.0566 Frc consts -- 1.2565 1.3664 1.3664 IR Inten -- 13.2112 6.2575 6.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.10 -0.00 -0.07 -0.00 -0.07 0.00 0.00 2 17 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 1 -0.00 0.19 0.54 0.00 -0.14 -0.31 0.74 0.00 0.00 4 1 0.16 -0.09 0.54 0.38 0.52 0.16 0.08 0.38 -0.27 5 1 -0.16 -0.09 0.54 -0.38 0.52 0.16 0.08 -0.38 0.27 7 8 9 A1 E E Frequencies -- 3072.1032 3168.9271 3168.9271 Red. masses -- 1.0260 1.1093 1.1093 Frc consts -- 5.7050 6.5635 6.5635 IR Inten -- 22.3586 4.1545 4.1547 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 17 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.00 0.55 -0.16 0.00 0.78 -0.24 -0.02 0.00 -0.00 4 1 0.48 -0.28 -0.16 -0.35 0.18 0.12 0.58 -0.34 -0.21 5 1 -0.48 -0.28 -0.16 0.34 0.18 0.12 0.58 0.34 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 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 Molecular mass: 49.99233 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.501029 138.478949 138.478949 X 0.000000 0.200316 0.979731 Y 0.000000 0.979731 -0.200316 Z 1.000000 -0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.53097 0.62547 0.62547 Rotational constants (GHZ): 156.91998 13.03260 13.03260 Zero-point vibrational energy 98722.2 (Joules/Mol) 23.59517 (Kcal/Mol) Vibrational temperatures: 1015.66 1474.81 1474.81 1979.89 2131.56 (Kelvin) 2131.56 4420.07 4559.38 4559.38 Zero-point correction= 0.037601 (Hartree/Particle) Thermal correction to Energy= 0.040630 Thermal correction to Enthalpy= 0.041574 Thermal correction to Gibbs Free Energy= 0.014962 Sum of electronic and zero-point Energies= -500.116993 Sum of electronic and thermal Energies= -500.113964 Sum of electronic and thermal Enthalpies= -500.113020 Sum of electronic and thermal Free Energies= -500.139632 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 25.496 7.756 56.010 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.651 Rotational 0.889 2.981 17.845 Vibrational 23.718 1.794 0.514 Q Log10(Q) Ln(Q) Total Bot 0.131218D-06 -6.882008 -15.846409 Total V=0 0.259045D+11 10.413375 23.977683 Vib (Bot) 0.532975D-17 -17.273293 -39.773228 Vib (V=0) 0.105218D+01 0.022090 0.050864 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.138934D+08 7.142809 16.446925 Rotational 0.177205D+04 3.248476 7.479893 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000193463 2 17 0.000000000 -0.000000000 0.000019383 3 1 0.000018820 -0.000000000 0.000058026 4 1 -0.000009410 -0.000016299 0.000058026 5 1 -0.000009410 0.000016299 0.000058026 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193463 RMS 0.000057136 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000052180 RMS 0.000026378 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 0.20647 R2 0.00493 0.34786 R3 0.00493 0.00256 0.34786 R4 0.00493 0.00256 0.00256 0.34786 A1 0.00516 -0.00257 0.00046 -0.00028 0.02220 A2 0.00816 0.00109 -0.00290 -0.00197 -0.00852 A3 0.01612 -0.00153 -0.00104 -0.00492 -0.01628 A4 -0.00147 0.00427 0.00394 -0.00752 -0.00857 A5 -0.01244 0.00689 -0.00783 0.00671 -0.01161 A6 -0.01401 -0.00830 0.00720 0.00760 0.02263 D1 -0.01039 0.00001 -0.00106 0.00587 -0.01687 D2 0.00890 -0.00009 -0.00459 0.00054 0.01040 D3 -0.01163 0.00439 0.00001 0.00100 0.00720 D4 -0.02054 0.00447 0.00460 0.00046 -0.00320 A2 A3 A4 A5 A6 A2 0.04257 A3 -0.02874 0.08390 A4 -0.00142 0.02430 0.03919 A5 0.02353 -0.03532 -0.02351 0.07172 A6 -0.02715 -0.02585 -0.02925 -0.02602 0.08405 D1 -0.01470 0.02324 -0.01130 0.01335 0.00584 D2 -0.01425 0.01084 -0.00919 0.00575 -0.00319 D3 -0.01862 -0.00116 0.00381 0.00786 0.00027 D4 -0.00437 -0.01200 0.01300 0.00211 0.00346 D1 D2 D3 D4 D1 0.03592 D2 0.00131 0.02253 D3 0.00037 0.01257 0.02318 D4 -0.00094 -0.00997 0.01061 0.02058 ITU= 0 Eigenvalues --- 0.03760 0.05150 0.07796 0.12674 0.13848 Eigenvalues --- 0.21723 0.34621 0.34645 0.35373 Angle between quadratic step and forces= 19.87 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029701 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000024 ClnCor: largest displacement from symmetrization is 1.46D-07 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41235 0.00002 0.00000 0.00049 0.00049 3.41284 R2 2.05204 -0.00000 0.00000 -0.00004 -0.00004 2.05200 R3 2.05204 -0.00000 0.00000 -0.00004 -0.00004 2.05200 R4 2.05204 -0.00000 0.00000 -0.00004 -0.00004 2.05200 A1 1.88691 -0.00001 0.00000 -0.00055 -0.00055 1.88637 A2 1.88691 -0.00002 0.00000 -0.00055 -0.00055 1.88637 A3 1.88691 -0.00004 0.00000 -0.00055 -0.00055 1.88637 A4 1.93375 0.00000 0.00000 0.00052 0.00052 1.93426 A5 1.93375 0.00003 0.00000 0.00052 0.00052 1.93426 A6 1.93375 0.00004 0.00000 0.00052 0.00052 1.93426 D1 -2.06473 0.00003 0.00000 0.00070 0.00070 -2.06404 D2 2.06473 -0.00002 0.00000 -0.00070 -0.00070 2.06404 D3 -2.06473 0.00003 0.00000 0.00070 0.00070 -2.06404 D4 2.15372 0.00005 0.00000 0.00139 0.00139 2.15511 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000744 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.071384D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.8057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0859 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0859 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1121 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1121 -DE/DX = 0.0 ! ! A3 A(2,1,5) 108.1121 -DE/DX = 0.0 ! ! A4 A(3,1,4) 110.7954 -DE/DX = 0.0 ! ! A5 A(3,1,5) 110.7954 -DE/DX = 0.0 ! ! A6 A(4,1,5) 110.7954 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -118.3005 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 118.3005 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -118.3005 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 123.399 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.793026D+00 0.201567D+01 0.672356D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.793026D+00 -0.201567D+01 -0.672356D+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 0.260837D+02 0.386520D+01 0.430061D+01 aniso 0.105805D+02 0.156787D+01 0.174449D+01 xx 0.225570D+02 0.334261D+01 0.371915D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.225566D+02 0.334255D+01 0.371909D+01 zx 0.189228D-03 0.280406D-04 0.311994D-04 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.331373D+02 0.491045D+01 0.546361D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000000 -0.00000000 0.04652650 17 0.00000000 0.00000000 -3.36582817 1 1.95036162 0.00000000 0.68446001 1 -0.97518081 1.68906271 0.68446001 1 -0.97518081 -1.68906271 0.68446001 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.793026D+00 0.201567D+01 0.672356D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.793026D+00 0.201567D+01 0.672356D+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 0.260837D+02 0.386520D+01 0.430061D+01 aniso 0.105805D+02 0.156787D+01 0.174449D+01 xx 0.225570D+02 0.334261D+01 0.371915D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.225566D+02 0.334255D+01 0.371909D+01 zx -0.189228D-03 -0.280406D-04 -0.311994D-04 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.331373D+02 0.491045D+01 0.546361D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H3Cl1\ESSELMAN\07-Jun -2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\CH3Cl chloromethane\\0,1\C,0.,0.,-0.0246207619\Cl,0.,0., 1.7811195654\H,1.0320869217,0.,-0.3622006409\H,-0.5160434608,-0.893813 4931,-0.3622006409\H,-0.5160434608,0.8938134931,-0.3622006409\\Version =ES64L-G16RevC.01\State=1-A1\HF=-500.1545939\RMSD=6.100e-10\RMSF=5.714 e-05\ZeroPoint=0.0376013\Thermal=0.0406299\ETot=-500.113964\HTot=-500. 1130199\GTot=-500.139632\Dipole=0.,0.,-0.7930261\DipoleDeriv=0.0961239 ,0.,0.0000044,0.,0.0961227,0.,0.0000108,0.,0.6761979,-0.1796195,0.,0., 0.,-0.1796131,0.,-0.0000017,0.,-0.5022756,-0.0354926,0.,0.0588173,0.,0 .0911562,0.,0.043338,0.,-0.0579746,0.0594941,-0.0548409,-0.0294098,-0. 0548413,-0.0038316,-0.0509397,-0.0216713,-0.0375345,-0.0579742,0.05949 41,0.0548409,-0.0294098,0.0548413,-0.0038316,0.0509397,-0.0216713,0.03 75345,-0.0579742\Polar=22.5570196,0.,22.5566286,0.0001892,0.,33.137326 \Quadrupole=-0.4920884,-0.4920884,0.9841768,0.,0.,0.\PG=C03V [C3(C1Cl1 ),3SGV(H1)]\NImag=0\\0.56845000,0.,0.56844990,-0.00000011,0.,0.3200405 3,-0.03211629,0.,0.00000015,0.02076402,0.,-0.03211622,0.,0.,0.02076413 ,-0.00000009,0.,-0.13340654,0.,0.,0.20646551,-0.30611906,0.,0.07874863 ,0.00663098,0.,-0.00277486,0.32270115,0.,-0.05143695,0.,0.,0.00093718, 0.,0.,0.04610877,0.07942900,0.,-0.06221113,0.02174280,0.,-0.02435311,- 0.08287363,0.,0.07626944,-0.11510740,-0.11028059,-0.03937432,0.0023606 4,0.00246546,0.00138745,-0.01160653,-0.02535960,-0.00914909,0.11525687 ,-0.11028051,-0.24244845,-0.06819834,0.00246546,0.00520749,0.00240316, 0.00145378,0.00219550,0.00129858,0.11976801,0.25355306,-0.03971445,-0. 06878753,-0.06221128,-0.01087144,-0.01882988,-0.02435302,0.00344994,0. 00857263,0.00514740,0.04143681,0.07177067,0.07626944,-0.11510740,0.110 28059,-0.03937432,0.00236064,-0.00246546,0.00138745,-0.01160653,0.0253 5960,-0.00914909,0.00909651,-0.01340669,0.00569915,0.11525687,0.110280 51,-0.24244845,0.06819834,-0.00246546,0.00520749,-0.00240316,-0.001453 78,0.00219550,-0.00129858,0.01340669,-0.01850755,0.00727405,-0.1197680 1,0.25355306,-0.03971445,0.06878753,-0.06221128,-0.01087144,0.01882988 ,-0.02435302,0.00344994,-0.00857263,0.00514740,0.00569915,-0.00727405, 0.00514740,0.04143681,-0.07177067,0.07626944\\0.,0.,0.00019346,0.,0.,- 0.00001938,-0.00001882,0.,-0.00005803,0.00000941,0.00001630,-0.0000580 3,0.00000941,-0.00001630,-0.00005803\\\@ The archive entry for this job was punched. In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 1 minutes 11.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 17:47:09 2026.