Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385906/Gau-1057531.inp" -scrdir="/scratch/webmo-1704971/385906/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1057532. 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 17-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; --- CH4 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 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 1.09 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) 1.09 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 1 0 0.000000 0.000000 1.090000 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 H 1.090000 0.000000 3 H 1.090000 1.779963 0.000000 4 H 1.090000 1.779963 1.779963 0.000000 5 H 1.090000 1.779963 1.779963 1.779963 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.629312 0.629312 0.629312 3 1 0 -0.629312 -0.629312 0.629312 4 1 0 0.629312 -0.629312 -0.629312 5 1 0 -0.629312 0.629312 -0.629312 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742734 158.2742734 158.2742734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4353892546 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 9.12D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14914157. 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) = -40.5348912260 A.U. after 7 cycles NFock= 7 Conv=0.14D-08 -V/T= 2.0061 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.15212 -0.69681 -0.39565 -0.39565 -0.39565 Alpha virt. eigenvalues -- 0.00957 0.05685 0.05685 0.05685 0.14592 Alpha virt. eigenvalues -- 0.14592 0.14592 0.21077 0.39799 0.39799 Alpha virt. eigenvalues -- 0.39799 0.57821 0.57821 0.57821 0.58483 Alpha virt. eigenvalues -- 0.58483 0.60481 0.82422 1.02848 1.02848 Alpha virt. eigenvalues -- 1.02848 1.45487 1.45487 1.45487 1.83299 Alpha virt. eigenvalues -- 1.83299 1.83299 2.15506 2.15506 2.15506 Alpha virt. eigenvalues -- 2.27837 2.31846 2.31846 2.62068 2.62068 Alpha virt. eigenvalues -- 2.62068 2.87498 3.11974 3.11974 3.11974 Alpha virt. eigenvalues -- 3.24420 3.24420 4.20028 4.20028 4.20028 Alpha virt. eigenvalues -- 24.02229 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.841669 0.401652 0.401652 0.401652 0.401652 2 H 0.401652 0.560468 -0.024730 -0.024730 -0.024730 3 H 0.401652 -0.024730 0.560468 -0.024730 -0.024730 4 H 0.401652 -0.024730 -0.024730 0.560468 -0.024730 5 H 0.401652 -0.024730 -0.024730 -0.024730 0.560468 Mulliken charges: 1 1 C -0.448278 2 H 0.112069 3 H 0.112069 4 H 0.112069 5 H 0.112069 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 Electronic spatial extent (au): = 35.9140 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4929 YY= -8.4929 ZZ= -8.4929 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= 0.0000 ZZ= 0.0000 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.7327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3039 YYYY= -17.3039 ZZZZ= -17.3039 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.2555 XXZZ= -5.2555 YYZZ= -5.2555 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.343538925456D+01 E-N=-1.201305201632D+02 KE= 4.028841866043D+01 Symmetry A KE= 3.444167647957D+01 Symmetry B1 KE= 1.948914060287D+00 Symmetry B2 KE= 1.948914060287D+00 Symmetry B3 KE= 1.948914060287D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 -0.000000000 -0.000000000 2 1 0.000000000 0.000000000 -0.000060481 3 1 -0.000057022 0.000000000 0.000020160 4 1 0.000028511 -0.000049382 0.000020160 5 1 0.000028511 0.000049382 0.000020160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060481 RMS 0.000031232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060481 RMS 0.000032328 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34813 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 --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-4.20297574D-08 EMin= 5.08565162D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009286 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.54D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 R2 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 R3 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 R4 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.101488D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.09 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 -0.000000 1.090000 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 H 1.090000 0.000000 3 H 1.090000 1.779963 0.000000 4 H 1.090000 1.779963 1.779963 0.000000 5 H 1.090000 1.779963 1.779963 1.779963 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.629312 0.629312 0.629312 3 1 0 -0.629312 -0.629312 0.629312 4 1 0 0.629312 -0.629312 -0.629312 5 1 0 -0.629312 0.629312 -0.629312 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742734 158.2742734 158.2742734 B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C H,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=1.09 B2=1.09 B3=1.09 B4=1.09 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=-120. D2=120. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C1H4\ESSELMAN\17-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\CH4\\0,1\C,0.,0.,0.\H,0.,0.,1.0 9\H,1.0276618553,0.,-0.3633333333\H,-0.5138309277,0.8899812732,-0.3633 333333\H,-0.5138309277,-0.8899812732,-0.3633333333\\Version=ES64L-G16R evC.01\State=1-A1\HF=-40.5348912\RMSD=1.354e-09\RMSF=3.123e-05\Dipole= 0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\\@ The archive entry for this job was punched. SEEN ON A WALL AT THE UNIVERSITY OF ILLINOIS AT CHICAGO CIRCLE: TO DO IS TO BE -- SOCRATES TO BE IS TO DO -- SARTRE OO BE DO BE DO -- SINATRA Job cpu time: 0 days 0 hours 0 minutes 32.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 19:44:39 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-1704971/385906/Gau-1057532.chk" --- CH4 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. H,0,0.,0.,1.09 H,0,1.0276618553,0.,-0.3633333333 H,0,-0.5138309277,0.8899812732,-0.3633333333 H,0,-0.5138309277,-0.8899812732,-0.3633333333 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.09 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.09 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) -120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) 120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) -120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.000000 -0.000000 2 1 0 0.000000 0.000000 1.090000 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 H 1.090000 0.000000 3 H 1.090000 1.779963 0.000000 4 H 1.090000 1.779963 1.779963 0.000000 5 H 1.090000 1.779963 1.779963 1.779963 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.629312 0.629312 0.629312 3 1 0 -0.629312 -0.629312 0.629312 4 1 0 0.629312 -0.629312 -0.629312 5 1 0 -0.629312 0.629312 -0.629312 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742734 158.2742734 158.2742734 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4353892546 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 9.12D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385906/Gau-1057532.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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14914157. 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) = -40.5348912260 A.U. after 1 cycles NFock= 1 Conv=0.99D-10 -V/T= 2.0061 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 51 NOA= 5 NOB= 5 NVA= 46 NVB= 46 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=14862824. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.56D-15 1.11D-08 XBig12= 7.88D+00 1.49D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.56D-15 1.11D-08 XBig12= 2.40D-01 2.36D-01. 9 vectors produced by pass 2 Test12= 2.56D-15 1.11D-08 XBig12= 1.63D-03 1.71D-02. 9 vectors produced by pass 3 Test12= 2.56D-15 1.11D-08 XBig12= 5.50D-06 1.08D-03. 9 vectors produced by pass 4 Test12= 2.56D-15 1.11D-08 XBig12= 2.35D-09 1.74D-05. 4 vectors produced by pass 5 Test12= 2.56D-15 1.11D-08 XBig12= 8.01D-13 3.09D-07. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 14.94 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.15212 -0.69681 -0.39565 -0.39565 -0.39565 Alpha virt. eigenvalues -- 0.00957 0.05685 0.05685 0.05685 0.14592 Alpha virt. eigenvalues -- 0.14592 0.14592 0.21077 0.39799 0.39799 Alpha virt. eigenvalues -- 0.39799 0.57821 0.57821 0.57821 0.58483 Alpha virt. eigenvalues -- 0.58483 0.60481 0.82422 1.02848 1.02848 Alpha virt. eigenvalues -- 1.02848 1.45487 1.45487 1.45487 1.83299 Alpha virt. eigenvalues -- 1.83299 1.83299 2.15506 2.15506 2.15506 Alpha virt. eigenvalues -- 2.27837 2.31846 2.31846 2.62068 2.62068 Alpha virt. eigenvalues -- 2.62068 2.87498 3.11974 3.11974 3.11974 Alpha virt. eigenvalues -- 3.24420 3.24420 4.20028 4.20028 4.20028 Alpha virt. eigenvalues -- 24.02229 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.841669 0.401652 0.401652 0.401652 0.401652 2 H 0.401652 0.560468 -0.024730 -0.024730 -0.024730 3 H 0.401652 -0.024730 0.560468 -0.024730 -0.024730 4 H 0.401652 -0.024730 -0.024730 0.560468 -0.024730 5 H 0.401652 -0.024730 -0.024730 -0.024730 0.560468 Mulliken charges: 1 1 C -0.448278 2 H 0.112069 3 H 0.112069 4 H 0.112069 5 H 0.112069 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 APT charges: 1 1 C -0.012374 2 H 0.003093 3 H 0.003093 4 H 0.003093 5 H 0.003093 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 Electronic spatial extent (au): = 35.9140 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.4929 YY= -8.4929 ZZ= -8.4929 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.7327 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.3039 YYYY= -17.3039 ZZZZ= -17.3039 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -5.2555 XXZZ= -5.2555 YYZZ= -5.2555 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.343538925456D+01 E-N=-1.201305201894D+02 KE= 4.028841867196D+01 Symmetry A KE= 3.444167648499D+01 Symmetry B1 KE= 1.948914062326D+00 Symmetry B2 KE= 1.948914062326D+00 Symmetry B3 KE= 1.948914062326D+00 Exact polarizability: 14.943 0.000 14.943 0.000 0.000 14.943 Approx polarizability: 18.612 0.000 18.612 -0.000 0.000 18.612 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 --- -0.0004 -0.0002 0.0002 30.3410 30.3410 30.3410 Low frequencies --- 1340.2938 1340.2938 1340.2938 Diagonal vibrational polarizability: 0.2973564 0.2973564 0.2973564 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 T2 T2 T2 Frequencies -- 1340.2938 1340.2938 1340.2938 Red. masses -- 1.1798 1.1798 1.1798 Frc consts -- 1.2487 1.2487 1.2487 IR Inten -- 15.5881 15.5881 15.5881 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.07 -0.07 0.00 -0.09 0.09 -0.11 0.05 0.05 2 1 -0.08 -0.04 -0.04 -0.00 0.43 -0.43 0.49 -0.25 -0.25 3 1 0.20 0.24 0.49 -0.33 0.10 -0.10 0.31 -0.42 -0.03 4 1 0.48 0.21 0.21 -0.00 0.43 -0.43 0.14 0.15 0.14 5 1 0.20 0.48 0.24 0.33 0.10 -0.10 0.32 -0.03 -0.43 4 5 6 E E A1 Frequencies -- 1557.2827 1557.2827 3025.1902 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.4400 1.4400 5.4343 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 2 1 0.41 -0.18 -0.23 -0.03 0.37 -0.34 0.29 0.29 0.29 3 1 -0.41 0.18 -0.23 0.03 -0.37 -0.34 -0.29 -0.29 0.29 4 1 0.41 0.18 0.23 -0.03 -0.37 0.34 0.29 -0.29 -0.29 5 1 -0.41 -0.18 0.23 0.03 0.37 0.34 -0.29 0.29 -0.29 7 8 9 T2 T2 T2 Frequencies -- 3126.7132 3126.7132 3126.7132 Red. masses -- 1.1010 1.1010 1.1010 Frc consts -- 6.3415 6.3415 6.3415 IR Inten -- 23.1904 23.1904 23.1904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.07 0.07 -0.01 0.07 0.06 -0.09 -0.00 -0.00 2 1 -0.00 -0.01 0.01 -0.40 -0.38 -0.38 0.30 0.32 0.32 3 1 0.42 0.40 -0.40 0.02 0.03 -0.00 0.27 0.29 -0.29 4 1 0.00 -0.01 0.01 0.43 -0.42 -0.42 0.25 -0.27 -0.27 5 1 -0.42 0.40 -0.40 0.02 -0.00 0.03 0.27 -0.29 0.29 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 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: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.402619 11.402619 11.402619 X -0.210222 0.976749 0.042053 Y 0.977120 0.211334 -0.023971 Z 0.032301 -0.036051 0.998828 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 7.59597 7.59597 7.59597 Rotational constants (GHZ): 158.27427 158.27427 158.27427 Zero-point vibrational energy 116879.8 (Joules/Mol) 27.93494 (Kcal/Mol) Vibrational temperatures: 1928.38 1928.38 1928.38 2240.58 2240.58 (Kelvin) 4352.57 4498.64 4498.64 4498.64 Zero-point correction= 0.044517 (Hartree/Particle) Thermal correction to Energy= 0.047386 Thermal correction to Enthalpy= 0.048330 Thermal correction to Gibbs Free Energy= 0.027202 Sum of electronic and zero-point Energies= -40.490374 Sum of electronic and thermal Energies= -40.487505 Sum of electronic and thermal Enthalpies= -40.486561 Sum of electronic and thermal Free Energies= -40.507690 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 29.735 6.473 44.469 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.120 Vibrational 27.958 0.511 0.088 Q Log10(Q) Ln(Q) Total Bot 0.307695D-12 -12.511880 -28.809667 Total V=0 0.921673D+08 7.964577 18.339115 Vib (Bot) 0.335770D-20 -20.473958 -47.143030 Vib (V=0) 0.100577D+01 0.002498 0.005753 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252294D+07 6.401907 14.740936 Rotational 0.363221D+02 1.560171 3.592427 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000000 0.000000000 -0.000000000 2 1 0.000000000 0.000000000 -0.000060481 3 1 -0.000057022 -0.000000000 0.000020160 4 1 0.000028511 -0.000049382 0.000020160 5 1 0.000028511 0.000049382 0.000020160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060481 RMS 0.000031232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000060481 RMS 0.000032328 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 0.34130 R2 0.00258 0.34130 R3 0.00258 0.00258 0.34130 R4 0.00258 0.00258 0.00258 0.34130 A1 0.00195 0.00195 -0.00122 -0.00267 0.01939 A2 0.00305 -0.00079 0.00340 -0.00566 -0.00860 A3 0.00597 -0.00479 -0.00530 0.00412 -0.01285 A4 -0.00079 0.00305 0.00340 -0.00566 -0.00860 A5 -0.00479 0.00597 -0.00530 0.00412 -0.01285 A6 -0.00539 -0.00539 0.00503 0.00575 0.02350 D1 0.00377 0.00377 0.00266 -0.01021 0.01322 D2 -0.00311 -0.00311 0.00799 -0.00178 -0.00801 D3 0.00409 -0.00720 0.00400 -0.00089 -0.00401 D4 0.00720 -0.00409 -0.00400 0.00089 0.00401 A2 A3 A4 A5 A6 A2 0.03657 A3 -0.02222 0.07144 A4 -0.00202 0.02437 0.03657 A5 0.02437 -0.03463 -0.02222 0.07144 A6 -0.02810 -0.02611 -0.02810 -0.02611 0.08492 D1 0.01062 -0.01442 0.01062 -0.01442 -0.00563 D2 0.00921 -0.00680 0.00921 -0.00680 0.00320 D3 0.01397 0.00054 -0.00476 -0.00735 0.00160 D4 0.00476 0.00735 -0.01397 -0.00054 -0.00160 D1 D2 D3 D4 D1 0.02920 D2 0.00147 0.01815 D3 0.00073 0.00907 0.01843 D4 -0.00073 -0.00907 0.00935 0.01843 ITU= 0 Eigenvalues --- 0.03718 0.04189 0.06365 0.12909 0.12960 Eigenvalues --- 0.33966 0.33967 0.33996 0.34905 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009262 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.09D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 R2 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 R3 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 R4 2.05980 -0.00006 0.00000 -0.00017 -0.00017 2.05963 A1 1.91063 -0.00000 0.00000 -0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 -0.00000 0.00000 1.91063 A5 1.91063 -0.00000 0.00000 0.00000 -0.00000 1.91063 A6 1.91063 -0.00000 0.00000 -0.00000 -0.00000 1.91063 D1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 D2 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D3 2.09440 -0.00000 0.00000 0.00000 0.00000 2.09440 D4 -2.09440 -0.00000 0.00000 -0.00000 0.00000 -2.09440 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000173 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.095955D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.09 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) -120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) 120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) -120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.149425D+02 0.221425D+01 0.246369D+01 aniso 0.000000D+00 0.000000D+00 0.000000D+00 xx 0.149425D+02 0.221425D+01 0.246369D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.149425D+02 0.221425D+01 0.246369D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.149425D+02 0.221425D+01 0.246369D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C1H4\ESSELMAN\17-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\CH4\\0,1\C,0.,0.,0.\H,0.,0.,1.09\H,1.0276618553,0.,-0.36333 33333\H,-0.5138309277,0.8899812732,-0.3633333333\H,-0.5138309277,-0.88 99812732,-0.3633333333\\Version=ES64L-G16RevC.01\State=1-A1\HF=-40.534 8912\RMSD=9.897e-11\RMSF=3.123e-05\ZeroPoint=0.0445172\Thermal=0.04738 6\ETot=-40.4875053\HTot=-40.4865611\GTot=-40.5076896\Dipole=0.,0.,0.\D ipoleDeriv=-0.0123736,0.,0.,0.,-0.0123736,0.,0.,0.,-0.0123736,0.073837 5,0.,0.,0.,0.0738375,0.,0.,0.,-0.1383947,-0.1148134,0.,0.0666981,0.,0. 0738375,0.,0.0666981,0.,0.0502561,0.0266748,0.0816882,-0.0333491,0.081 6882,-0.0676507,0.0577623,-0.0333491,0.0577623,0.0502561,0.0266748,-0. 0816882,-0.0333491,-0.0816882,-0.0676507,-0.0577623,-0.0333491,-0.0577 623,0.0502561\Polar=14.9425057,0.,14.9425057,0.,0.,14.9425057\Quadrupo le=0.,0.,0.,0.,0.,0.\PG=TD [O(C1),4C3(H1)]\NImag=0\\0.53978482,0.,0.53 978482,0.,0.,0.53978482,-0.04519105,0.,0.,0.04463293,0.,-0.04519105,0. ,0.,0.04463293,0.,0.,-0.31445653,0.,0.,0.34130268,-0.28453814,0.,0.084 62198,0.00200348,0.,-0.00042638,0.30833938,0.,-0.04519105,0.,0.,-0.001 63141,0.,0.,0.04463293,0.08462198,0.,-0.07510943,0.03140387,0.,-0.0089 4872,-0.09323431,0.,0.07759624,-0.10502782,0.10364033,-0.04231099,-0.0 0072268,-0.00157395,0.00021319,-0.01290236,0.02511650,-0.01139577,0.11 055954,0.10364033,-0.22470137,0.07328478,-0.00157395,0.00109476,-0.000 36925,-0.00087279,0.00109476,-0.00136085,-0.11418824,0.24241277,-0.042 31099,0.07328478,-0.07510943,-0.01570194,0.02719655,-0.00894872,0.0045 1935,-0.01054945,0.00323096,0.04661715,-0.08074328,0.07759624,-0.10502 782,-0.10364033,-0.04231099,-0.00072268,0.00157395,0.00021319,-0.01290 236,-0.02511651,-0.01139577,0.00809332,0.01299465,0.00687642,0.1105595 4,-0.10364033,-0.22470137,-0.07328478,0.00157395,0.00109476,0.00036925 ,0.00087279,0.00109476,0.00136085,-0.01299465,-0.01990092,-0.00918860, 0.11418824,0.24241277,-0.04231099,-0.07328478,-0.07510943,-0.01570194, -0.02719655,-0.00894872,0.00451935,0.01054945,0.00323096,0.00687642,0. 00918860,0.00323096,0.04661715,0.08074328,0.07759624\\0.,0.,0.,0.,0.,0 .00006048,0.00005702,0.,-0.00002016,-0.00002851,0.00004938,-0.00002016 ,-0.00002851,-0.00004938,-0.00002016\\\@ The archive entry for this job was punched. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 0 minutes 42.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 19:44:43 2026.