Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385903/Gau-1054638.inp" -scrdir="/scratch/webmo-1704971/385903/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1054640. 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 D4h ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H 0.07846 1.06712 0. H -0.07846 -1.06712 0. H 1.06712 -0.07846 0. H -1.06712 0.07846 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,5) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 90.0 estimate D2E/DX2 ! ! A4 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A5 L(2,1,3,5,-1) 180.0 estimate D2E/DX2 ! ! A6 L(4,1,5,3,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,3,5,-2) 180.0 estimate D2E/DX2 ! ! A8 L(4,1,5,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(1,2,4,3) 0.0 estimate D2E/DX2 ! ! D2 D(1,2,5,3) 0.0 estimate D2E/DX2 ! ! D3 D(1,2,5,4) 0.0 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= 25 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 0.078465 1.067119 0.000000 3 1 0 -0.078465 -1.067119 0.000000 4 1 0 1.067119 -0.078465 0.000000 5 1 0 -1.067119 0.078465 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 2.140000 0.000000 4 H 1.070000 1.513209 1.513209 0.000000 5 H 1.070000 1.513209 1.513209 2.140000 0.000000 Stoichiometry CH4 Framework group D4H[O(C),2C2'(H.H)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 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 -0.000000 1.070000 0.000000 3 1 0 -0.000000 -1.070000 0.000000 4 1 0 1.070000 -0.000000 0.000000 5 1 0 -1.070000 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 218.9951541 218.9951541 109.4975771 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.7627751788 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= 5.13D-03 NBF= 17 4 3 3 0 6 9 9 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 3 3 0 6 9 9 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 (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (B2G) (A2U) (EG) (EG) (EU) (EU) (A1G) (EU) (EU) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (A1G) (B1G) (B2G) (A2U) (B1G) (EU) (EU) (B2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=14917281. 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) = -40.3196983509 A.U. after 9 cycles NFock= 9 Conv=0.35D-09 -V/T= 2.0033 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (B2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (B2G) (B1G) (A1G) (B1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.12263 -0.73352 -0.48362 -0.48362 -0.18413 Alpha virt. eigenvalues -- -0.05909 0.00407 0.04177 0.04177 0.07583 Alpha virt. eigenvalues -- 0.14714 0.23577 0.23577 0.29344 0.43330 Alpha virt. eigenvalues -- 0.50514 0.56579 0.56579 0.56685 0.59899 Alpha virt. eigenvalues -- 0.59899 0.65704 0.70171 0.70171 1.11438 Alpha virt. eigenvalues -- 1.14487 1.42768 1.59674 1.59674 1.61766 Alpha virt. eigenvalues -- 1.81635 2.03604 2.03604 2.26395 2.26395 Alpha virt. eigenvalues -- 2.28414 2.45375 2.46246 2.48406 2.74460 Alpha virt. eigenvalues -- 2.77123 2.77123 2.80384 3.24408 3.25949 Alpha virt. eigenvalues -- 3.25949 3.48542 3.48542 3.73044 4.53433 Alpha virt. eigenvalues -- 24.32743 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.664402 0.334663 0.334663 0.334663 0.334663 2 H 0.334663 0.407912 -0.025390 0.016025 0.016025 3 H 0.334663 -0.025390 0.407912 0.016025 0.016025 4 H 0.334663 0.016025 0.016025 0.407912 -0.025390 5 H 0.334663 0.016025 0.016025 -0.025390 0.407912 Mulliken charges: 1 1 C -1.003056 2 H 0.250764 3 H 0.250764 4 H 0.250764 5 H 0.250764 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 36.7478 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= -6.5901 YY= -6.5901 ZZ= -14.2500 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5533 YY= 2.5533 ZZ= -5.1066 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= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.7348 YYYY= -14.7348 ZZZZ= -31.0903 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -6.8851 XXZZ= -8.6401 YYZZ= -8.6401 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.376277517884D+01 E-N=-1.203541227343D+02 KE= 4.018622170433D+01 Symmetry AG KE= 3.436638074862D+01 Symmetry B1G KE= 1.426689837356D-31 Symmetry B2G KE= 3.413251825465D-33 Symmetry B3G KE= 2.387884528673D-33 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.912954179948D+00 Symmetry B2U KE= 1.953443387882D+00 Symmetry B3U KE= 1.953443387882D+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 0.000965150 0.013126042 0.000000000 3 1 -0.000965150 -0.013126042 -0.000000000 4 1 0.013126042 -0.000965150 0.000000000 5 1 -0.013126042 0.000965150 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013126042 RMS 0.006796558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013161477 RMS 0.006796558 Search for a local minimum. Step number 1 out of a maximum of 25 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 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 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 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 0.00499 A6 0.00000 0.00000 0.00000 0.00000 0.00499 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 A7 A8 D1 D2 D3 A7 0.00499 A8 0.00000 0.00499 D1 0.00000 0.00000 0.00230 D2 0.00000 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00365 0.00410 0.08250 0.08250 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-1.85191113D-03 EMin= 3.64695886D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01816519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.10D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01316 0.00000 0.03518 0.03518 2.05718 R2 2.02201 0.01316 0.00000 0.03518 0.03518 2.05718 R3 2.02201 0.01316 0.00000 0.03518 0.03518 2.05718 R4 2.02201 0.01316 0.00000 0.03518 0.03518 2.05718 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.013161 0.000450 NO RMS Force 0.006797 0.000300 NO Maximum Displacement 0.035082 0.001800 NO RMS Displacement 0.018165 0.001200 NO Predicted change in Energy=-9.305386D-04 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 0.079830 1.085684 0.000000 3 1 0 -0.079830 -1.085684 0.000000 4 1 0 1.085684 -0.079830 0.000000 5 1 0 -1.085684 0.079830 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088615 0.000000 3 H 1.088615 2.177229 0.000000 4 H 1.088615 1.539534 1.539534 0.000000 5 H 1.088615 1.539534 1.539534 2.177229 0.000000 Stoichiometry CH4 Framework group D4H[O(C),2C2'(H.H)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 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 -0.000000 1.088615 0.000000 3 1 0 -0.000000 -1.088615 0.000000 4 1 0 1.088615 -0.000000 0.000000 5 1 0 -1.088615 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.5697888 211.5697888 105.7848944 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5274391592 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= 5.47D-03 NBF= 17 4 3 3 0 6 9 9 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 3 3 0 6 9 9 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385903/Gau-1054640.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 (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (B2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (B2G) (B1G) (A1G) (B1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) 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. Keep R1 ints in memory in symmetry-blocked form, NReq=14917281. 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) = -40.3206570326 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0058 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 0.000049782 0.000677039 0.000000000 3 1 -0.000049782 -0.000677039 -0.000000000 4 1 0.000677039 -0.000049782 0.000000000 5 1 -0.000677039 0.000049782 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677039 RMS 0.000350565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000678866 RMS 0.000350565 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.59D-04 DEPred=-9.31D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 5.0454D-01 2.1106D-01 Trust test= 1.03D+00 RLast= 7.04D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36794 R2 -0.00436 0.36794 R3 -0.00436 -0.00436 0.36794 R4 -0.00436 -0.00436 -0.00436 0.36794 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 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 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 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 0.00499 A6 -0.00000 0.00000 -0.00000 -0.00000 0.00499 A7 0.00000 -0.00000 0.00000 0.00000 -0.00000 A8 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 A7 A8 D1 D2 D3 A7 0.00499 A8 0.00000 0.00499 D1 -0.00000 -0.00000 0.00230 D2 0.00000 0.00000 -0.00000 0.00230 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00365 0.00410 0.08250 0.08250 0.16000 Eigenvalues --- 0.35485 0.37230 0.37230 0.37230 RFO step: Lambda= 0.00000000D+00 EMin= 3.64695886D-03 Quartic linear search produced a step of 0.05748. Iteration 1 RMS(Cart)= 0.00104408 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.91D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05718 0.00068 0.00202 0.00000 0.00202 2.05921 R2 2.05718 0.00068 0.00202 0.00000 0.00202 2.05921 R3 2.05718 0.00068 0.00202 -0.00000 0.00202 2.05921 R4 2.05718 0.00068 0.00202 -0.00000 0.00202 2.05921 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 -0.00000 0.00000 1.57080 A3 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000679 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.002016 0.001800 NO RMS Displacement 0.001044 0.001200 YES Predicted change in Energy=-2.589063D-06 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 0.079908 1.086751 0.000000 3 1 0 -0.079908 -1.086751 0.000000 4 1 0 1.086751 -0.079908 0.000000 5 1 0 -1.086751 0.079908 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089685 0.000000 3 H 1.089685 2.179369 0.000000 4 H 1.089685 1.541047 1.541047 0.000000 5 H 1.089685 1.541047 1.541047 2.179369 0.000000 Stoichiometry CH4 Framework group D4H[O(C),2C2'(H.H)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 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 0.000000 1.089685 -0.000000 3 1 0 -0.000000 -1.089685 -0.000000 4 1 0 1.089685 -0.000000 -0.000000 5 1 0 -1.089685 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.1545304 211.1545304 105.5772652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5141571530 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= 5.49D-03 NBF= 17 4 3 3 0 6 9 9 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 3 3 0 6 9 9 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385903/Gau-1054640.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 (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (B2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) (B2G) (B1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=14917281. 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) = -40.3206597738 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0059 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 -0.000000021 -0.000000291 0.000000000 3 1 0.000000021 0.000000291 -0.000000000 4 1 -0.000000291 0.000000021 0.000000000 5 1 0.000000291 -0.000000021 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000291 RMS 0.000000151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000291 RMS 0.000000151 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.74D-06 DEPred=-2.59D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-03 DXNew= 5.0454D-01 1.2131D-02 Trust test= 1.06D+00 RLast= 4.04D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36320 R2 -0.00910 0.36320 R3 -0.00910 -0.00910 0.36320 R4 -0.00910 -0.00910 -0.00910 0.36320 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 A7 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A8 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 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 0.00499 A6 -0.00000 0.00000 -0.00000 -0.00000 0.00499 A7 0.00000 -0.00000 0.00000 0.00000 -0.00000 A8 -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 A7 A8 D1 D2 D3 A7 0.00499 A8 -0.00000 0.00499 D1 -0.00000 0.00000 0.00230 D2 0.00000 -0.00000 -0.00000 0.00230 D3 0.00000 -0.00000 -0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00365 0.00410 0.08250 0.08250 0.16000 Eigenvalues --- 0.33591 0.37230 0.37230 0.37230 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.88939435D-13. DidBck=F Rises=F RFO-DIIS coefs: 0.99957 0.00043 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.37D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 -0.00000 -0.00000 0.00000 -0.00000 2.05920 R2 2.05921 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R3 2.05921 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 R4 2.05921 -0.00000 -0.00000 -0.00000 -0.00000 2.05920 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.058032D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(4,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,4) 0.0 -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 0.079908 1.086751 -0.000000 3 1 0 -0.079908 -1.086751 -0.000000 4 1 0 1.086751 -0.079908 -0.000000 5 1 0 -1.086751 0.079908 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089685 0.000000 3 H 1.089685 2.179369 0.000000 4 H 1.089685 1.541047 1.541047 0.000000 5 H 1.089685 1.541047 1.541047 2.179369 0.000000 Stoichiometry CH4 Framework group D4H[O(C),2C2'(H.H)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 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 0.000000 1.089685 -0.000000 3 1 0 -0.000000 -1.089685 -0.000000 4 1 0 1.089685 -0.000000 -0.000000 5 1 0 -1.089685 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.1545304 211.1545304 105.5772652 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (B2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) (B2G) (B1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.12798 -0.72530 -0.47733 -0.47733 -0.18282 Alpha virt. eigenvalues -- -0.06590 0.00327 0.04163 0.04163 0.07592 Alpha virt. eigenvalues -- 0.14146 0.23333 0.23333 0.29183 0.43687 Alpha virt. eigenvalues -- 0.50667 0.56093 0.56093 0.56704 0.59972 Alpha virt. eigenvalues -- 0.59972 0.64978 0.68925 0.68925 1.11436 Alpha virt. eigenvalues -- 1.13757 1.41485 1.59176 1.59176 1.60717 Alpha virt. eigenvalues -- 1.78561 2.01824 2.01824 2.23349 2.23349 Alpha virt. eigenvalues -- 2.28970 2.44655 2.46978 2.48252 2.74127 Alpha virt. eigenvalues -- 2.75884 2.75884 2.79901 3.22119 3.25817 Alpha virt. eigenvalues -- 3.25817 3.47968 3.47968 3.69402 4.46064 Alpha virt. eigenvalues -- 24.26164 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.689812 0.332060 0.332060 0.332060 0.332060 2 H 0.332060 0.407431 -0.024359 0.015178 0.015178 3 H 0.332060 -0.024359 0.407431 0.015178 0.015178 4 H 0.332060 0.015178 0.015178 0.407431 -0.024359 5 H 0.332060 0.015178 0.015178 -0.024359 0.407431 Mulliken charges: 1 1 C -1.018051 2 H 0.254513 3 H 0.254513 4 H 0.254513 5 H 0.254513 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 37.4338 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= -6.5687 YY= -6.5687 ZZ= -14.3988 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6100 YY= 2.6100 ZZ= -5.2201 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= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0199 YYYY= -15.0199 ZZZZ= -31.6486 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -7.1239 XXZZ= -8.8521 YYZZ= -8.8521 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.351415715303D+01 E-N=-1.198059768000D+02 KE= 4.008452169715D+01 Symmetry AG KE= 3.434283979341D+01 Symmetry B1G KE= 9.708656308767D-31 Symmetry B2G KE= 3.196358121675D-33 Symmetry B3G KE= 2.556033256864D-33 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.908521957746D+00 Symmetry B2U KE= 1.916579972995D+00 Symmetry B3U KE= 1.916579972995D+00 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 D4h\\0,1\C,0.,0.,0.\H,0.079 9081428,1.0867507993,0.\H,-0.0799081428,-1.0867507993,0.\H,1.086750799 3,-0.0799081428,0.\H,-1.0867507993,0.0799081428,0.\\Version=ES64L-G16R evC.01\State=1-A1G\HF=-40.3206598\RMSD=1.336e-09\RMSF=1.505e-07\Dipole =0.,0.,0.\Quadrupole=1.9404985,1.9404985,-3.8809971,0.,0.,0.\PG=D04H [ O(C1),2C2'(H1.H1)]\\@ The archive entry for this job was punched. We make a living by what we get, we make a life by what we give. -- Sir Winston Churchill Job cpu time: 0 days 0 hours 0 minutes 59.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 19:27:47 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385903/Gau-1054640.chk" ------- CH4 D4h ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. H,0,0.0799081428,1.0867507993,0. H,0,-0.0799081428,-1.0867507993,0. H,0,1.0867507993,-0.0799081428,0. H,0,-1.0867507993,0.0799081428,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 90.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 90.0 calculate D2E/DX2 analytically ! ! A4 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A5 L(2,1,3,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A6 L(4,1,5,3,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,1,3,5,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(4,1,5,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,5,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,5,4) 0.0 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 0.079908 1.086751 -0.000000 3 1 0 -0.079908 -1.086751 -0.000000 4 1 0 1.086751 -0.079908 -0.000000 5 1 0 -1.086751 0.079908 -0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089685 0.000000 3 H 1.089685 2.179369 0.000000 4 H 1.089685 1.541047 1.541047 0.000000 5 H 1.089685 1.541047 1.541047 2.179369 0.000000 Stoichiometry CH4 Framework group D4H[O(C),2C2'(H.H)] Deg. of freedom 1 Full point group D4H NOp 16 Largest Abelian subgroup D2H NOp 8 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 0.000000 1.089685 -0.000000 3 1 0 -0.000000 -1.089685 -0.000000 4 1 0 1.089685 -0.000000 -0.000000 5 1 0 -1.089685 0.000000 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.1545304 211.1545304 105.5772652 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 19 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 6 symmetry adapted cartesian basis functions of B1U symmetry. There are 9 symmetry adapted cartesian basis functions of B2U symmetry. There are 9 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 6 symmetry adapted basis functions of B1U symmetry. There are 9 symmetry adapted basis functions of B2U symmetry. There are 9 symmetry adapted basis functions of B3U symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5141571530 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= 5.49D-03 NBF= 17 4 3 3 0 6 9 9 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 3 3 0 6 9 9 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385903/Gau-1054640.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 (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (B2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) (B2G) (B1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=14917281. 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) = -40.3206597738 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0059 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=14865908. 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= 3.28D+01 4.72D+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= 2.03D+00 6.51D-01. 9 vectors produced by pass 2 Test12= 2.56D-15 1.11D-08 XBig12= 2.19D-02 1.08D-01. 9 vectors produced by pass 3 Test12= 2.56D-15 1.11D-08 XBig12= 1.67D-05 1.72D-03. 9 vectors produced by pass 4 Test12= 2.56D-15 1.11D-08 XBig12= 3.72D-08 7.68D-05. 5 vectors produced by pass 5 Test12= 2.56D-15 1.11D-08 XBig12= 1.72D-10 5.56D-06. 3 vectors produced by pass 6 Test12= 2.56D-15 1.11D-08 XBig12= 4.13D-13 2.79D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 53 with 9 vectors. Isotropic polarizability for W= 0.000000 21.83 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 (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (A1G) (EU) (EU) (B1G) (A1G) (B2G) (EU) (EU) (A2U) (EG) (EG) (A1G) (EU) (EU) (B1G) (A1G) (B2U) (EU) (EU) (A2U) (A2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) (B2G) (B1G) (EU) (EU) (A2U) (B2G) (EG) (EG) (EU) (EU) (A1G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.12798 -0.72530 -0.47733 -0.47733 -0.18282 Alpha virt. eigenvalues -- -0.06590 0.00327 0.04163 0.04163 0.07592 Alpha virt. eigenvalues -- 0.14146 0.23333 0.23333 0.29183 0.43687 Alpha virt. eigenvalues -- 0.50667 0.56093 0.56093 0.56704 0.59972 Alpha virt. eigenvalues -- 0.59972 0.64978 0.68925 0.68925 1.11436 Alpha virt. eigenvalues -- 1.13757 1.41485 1.59176 1.59176 1.60717 Alpha virt. eigenvalues -- 1.78561 2.01824 2.01824 2.23349 2.23349 Alpha virt. eigenvalues -- 2.28970 2.44655 2.46978 2.48252 2.74127 Alpha virt. eigenvalues -- 2.75884 2.75884 2.79901 3.22119 3.25817 Alpha virt. eigenvalues -- 3.25817 3.47968 3.47968 3.69402 4.46064 Alpha virt. eigenvalues -- 24.26164 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.689812 0.332060 0.332060 0.332060 0.332060 2 H 0.332060 0.407431 -0.024359 0.015178 0.015178 3 H 0.332060 -0.024359 0.407431 0.015178 0.015178 4 H 0.332060 0.015178 0.015178 0.407431 -0.024359 5 H 0.332060 0.015178 0.015178 -0.024359 0.407431 Mulliken charges: 1 1 C -1.018051 2 H 0.254513 3 H 0.254513 4 H 0.254513 5 H 0.254513 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 APT charges: 1 1 C -1.435755 2 H 0.358939 3 H 0.358939 4 H 0.358939 5 H 0.358939 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000000 Electronic spatial extent (au): = 37.4338 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= -6.5687 YY= -6.5687 ZZ= -14.3988 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6100 YY= 2.6100 ZZ= -5.2201 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= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.0199 YYYY= -15.0199 ZZZZ= -31.6486 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -7.1239 XXZZ= -8.8521 YYZZ= -8.8521 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.351415715303D+01 E-N=-1.198059766829D+02 KE= 4.008452164898D+01 Symmetry AG KE= 3.434283977924D+01 Symmetry B1G KE= 5.577174670734D-31 Symmetry B2G KE= 4.424228560696D-33 Symmetry B3G KE= 2.744789309022D-33 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.908521943326D+00 Symmetry B2U KE= 1.916579963207D+00 Symmetry B3U KE= 1.916579963207D+00 Exact polarizability: 15.987 0.000 15.987 0.000 -0.000 33.518 Approx polarizability: 24.355 0.000 24.355 0.000 0.000 36.125 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 ----4343.4157 -923.8419 -700.4841 -700.4841 0.0003 0.0006 Low frequencies --- 0.0008 9.2974 17.1399 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 21.3281171 21.3281171 20.9637414 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 B2U A2U EU Frequencies -- -4343.4157 -923.8419 -700.4841 Red. masses -- 1.0078 1.3095 1.1338 Frc consts -- 11.2021 0.6585 0.3278 IR Inten -- 0.0000 664.8612 375.7388 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 0.00 0.17 -0.11 0.00 -0.00 2 1 0.00 -0.00 0.50 0.00 -0.00 -0.49 0.70 0.00 0.00 3 1 -0.00 -0.00 0.50 0.00 -0.00 -0.49 0.70 0.00 0.00 4 1 -0.00 0.00 -0.50 -0.00 -0.00 -0.49 -0.06 -0.00 -0.00 5 1 0.00 -0.00 -0.50 0.00 -0.00 -0.49 -0.06 -0.00 -0.00 4 5 6 EU B2G A1G Frequencies -- -700.4841 1279.3212 2963.3204 Red. masses -- 1.1338 1.0078 1.0078 Frc consts -- 0.3278 0.9718 5.2143 IR Inten -- 375.7388 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.11 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 2 1 0.00 -0.06 -0.00 0.50 -0.00 -0.00 0.00 0.50 -0.00 3 1 0.00 -0.06 -0.00 -0.50 -0.00 -0.00 0.00 -0.50 -0.00 4 1 -0.00 0.70 -0.00 -0.00 0.50 0.00 0.50 -0.00 -0.00 5 1 -0.00 0.70 -0.00 -0.00 -0.50 0.00 -0.50 -0.00 -0.00 7 8 9 B1G EU EU Frequencies -- 2980.5295 3318.1485 3318.1485 Red. masses -- 1.0078 1.1443 1.1443 Frc consts -- 5.2750 7.4230 7.4230 IR Inten -- 0.0000 294.8759 294.8759 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.00 -0.11 0.00 -0.11 -0.00 0.00 2 1 0.00 0.50 0.00 0.00 0.70 -0.00 -0.04 0.00 0.00 3 1 -0.00 -0.50 0.00 0.00 0.70 -0.00 -0.04 0.00 0.00 4 1 -0.50 -0.00 0.00 -0.00 -0.04 0.00 0.70 -0.00 -0.00 5 1 0.50 -0.00 0.00 -0.00 -0.04 0.00 0.70 -0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 -- 8.547016 8.547016 17.094033 X 0.975478 -0.220098 0.000000 Y 0.220098 0.975478 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Rotational temperatures (Kelvin) 10.13382 10.13382 5.06691 Rotational constants (GHZ): 211.15453 211.15453 105.57727 4 imaginary frequencies ignored. Zero-point vibrational energy 82898.0 (Joules/Mol) 19.81310 (Kcal/Mol) Vibrational temperatures: 1840.66 4263.56 4288.32 4774.08 4774.08 (Kelvin) Zero-point correction= 0.031574 (Hartree/Particle) Thermal correction to Energy= 0.034419 Thermal correction to Enthalpy= 0.035363 Thermal correction to Gibbs Free Energy= 0.013960 Sum of electronic and zero-point Energies= -40.289086 Sum of electronic and thermal Energies= -40.286241 Sum of electronic and thermal Enthalpies= -40.285297 Sum of electronic and thermal Free Energies= -40.306699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.598 6.121 45.046 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.755 Vibrational 19.821 0.159 0.030 Q Log10(Q) Ln(Q) Total Bot 0.379052D-06 -6.421301 -14.785593 Total V=0 0.126417D+09 8.101806 18.655098 Vib (Bot) 0.300469D-14 -14.522201 -33.438603 Vib (V=0) 0.100209D+01 0.000907 0.002087 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252294D+07 6.401907 14.740936 Rotational 0.500026D+02 1.698992 3.912075 ***** 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 -0.000000022 -0.000000293 -0.000000000 3 1 0.000000022 0.000000293 0.000000000 4 1 -0.000000293 0.000000022 0.000000000 5 1 0.000000293 -0.000000022 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000293 RMS 0.000000152 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000294 RMS 0.000000152 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 0.35045 R2 -0.01358 0.35045 R3 -0.00098 -0.00098 0.35045 R4 -0.00098 -0.00098 -0.01358 0.35045 A1 0.00474 -0.00474 0.00474 -0.00474 0.01251 A2 0.00474 -0.00474 -0.00474 0.00474 -0.01654 A3 -0.00474 0.00474 0.00474 -0.00474 -0.01654 A4 -0.00474 0.00474 -0.00474 0.00474 0.02058 A5 0.00000 -0.00000 -0.00948 0.00948 0.00404 A6 -0.00948 0.00948 -0.00000 -0.00000 0.00404 A7 0.00000 0.00000 -0.00000 0.00000 -0.00000 A8 -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 A2 A3 A4 A5 A6 A2 0.01251 A3 0.02058 0.01251 A4 -0.01654 -0.01654 0.01251 A5 -0.00404 0.00404 -0.00404 -0.00807 A6 0.00404 -0.00404 -0.00404 0.00000 -0.00807 A7 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A8 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 A7 A8 D1 D2 D3 A7 -0.19714 A8 -0.24564 -0.35048 D1 0.13940 0.17369 -0.09857 D2 -0.13940 -0.17369 0.09857 -0.09857 D3 0.17369 0.24782 -0.12282 0.12282 -0.17524 ITU= 0 Eigenvalues --- -0.89050 -0.02950 -0.01709 -0.01709 0.06617 Eigenvalues --- 0.33491 0.33882 0.36498 0.36498 Eigenvalue 1 is -8.91D-01 should be greater than 0.000000 Eigenvector: A8 A7 D3 D2 D1 1 0.61985 0.46026 -0.43830 0.32545 -0.32545 A1 A4 A3 R1 A6 1 0.00000 0.00000 0.00000 0.00000 -0.00000 Eigenvalue 2 is -2.95D-02 should be greater than 0.000000 Eigenvector: A7 A8 D2 D1 D3 1 0.53681 -0.53146 0.37958 -0.37958 0.37580 A4 A3 A2 A1 R2 1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 Eigenvalue 3 is -1.71D-02 should be greater than 0.000000 Eigenvector: A5 A4 A1 A3 A2 1 0.70623 0.35312 -0.35312 -0.35312 0.35312 R4 R3 A6 R1 R2 1 -0.03515 0.03515 0.00000 0.00000 -0.00000 Eigenvalue 4 is -1.71D-02 should be greater than 0.000000 Eigenvector: A6 A3 A2 A1 A4 1 0.70623 0.35312 -0.35312 -0.35312 0.35312 R1 R2 A5 R4 R3 1 0.03515 -0.03515 -0.00000 0.00000 -0.00000 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.62D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05921 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R2 2.05921 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R3 2.05921 -0.00000 0.00000 -0.00000 -0.00000 2.05920 R4 2.05921 -0.00000 0.00000 -0.00000 -0.00000 2.05920 A1 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A2 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A3 1.57080 -0.00000 0.00000 -0.00000 0.00000 1.57080 A4 1.57080 0.00000 0.00000 0.00000 0.00000 1.57080 A5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000001 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-5.144701D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0897 -DE/DX = 0.0 ! ! A1 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,5) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 90.0 -DE/DX = 0.0 ! ! A4 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,3,5,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(4,1,5,3,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,3,5,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,1,5,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D2 D(1,2,5,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,4) 0.0 -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 0.218306D+02 0.323496D+01 0.359937D+01 aniso 0.175313D+02 0.259787D+01 0.289052D+01 xx 0.159868D+02 0.236900D+01 0.263587D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.159868D+02 0.236900D+01 0.263587D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.335181D+02 0.496687D+01 0.552639D+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 D4h\\0,1\C,0.,0.,0.\H,0.0799081428,1.0867507993,0.\H,-0 .0799081428,-1.0867507993,0.\H,1.0867507993,-0.0799081428,0.\H,-1.0867 507993,0.0799081428,0.\\Version=ES64L-G16RevC.01\State=1-A1G\HF=-40.32 06598\RMSD=1.523e-10\RMSF=1.516e-07\ZeroPoint=0.0315742\Thermal=0.0344 189\ETot=-40.2862408\HTot=-40.2852967\GTot=-40.3066994\Dipole=0.,0.,0. \DipoleDeriv=-1.4363532,0.,0.,0.,-1.4363532,0.,0.,0.,-1.4345599,0.3912 519,-0.0047556,0.,-0.0047556,0.3269247,0.,0.,0.,0.35864,0.3912519,-0.0 047556,0.,-0.0047556,0.3269247,0.,0.,0.,0.35864,0.3269247,0.0047556,0. ,0.0047556,0.3912519,0.,0.,0.,0.35864,0.3269247,0.0047556,0.,0.0047556 ,0.3912519,0.,0.,0.,0.35864\Polar=15.986791,0.,15.986791,0.,0.,33.5180 976\Quadrupole=1.9404985,1.9404985,-3.8809971,0.,0.,0.\PG=D04H [O(C1), 2C2'(H1.H1)]\NImag=4\\0.62392954,0.,0.62392954,0.,0.,-0.09746404,0.031 60813,-0.02773680,0.,0.00983441,-0.02773680,-0.34357291,0.,0.02504520, 0.34860753,0.,0.,0.02436601,0.,0.,-0.18596445,0.03160813,-0.02773680,0 .,-0.02302175,0.00269161,0.,0.00983441,-0.02773680,-0.34357291,0.,0.00 269161,0.01338617,0.,0.02504520,0.34860753,0.,0.,0.02436601,0.,0.,-0.1 8597566,0.,0.,-0.18596445,-0.34357291,0.02773680,0.,-0.00814049,-0.001 05398,0.,-0.01028029,0.00105398,0.,0.34860753,0.02773680,0.03160813,0. ,0.01552594,-0.01028029,0.,-0.01552594,-0.00814049,0.,-0.02504520,0.00 983441,0.,0.,0.02436601,0.,0.,0.17378705,0.,0.,0.17378705,0.,0.,-0.185 96445,-0.34357291,0.02773680,0.,-0.01028029,0.00105398,0.,-0.00814049, -0.00105398,0.,0.01338617,-0.00269161,0.,0.34860753,0.02773680,0.03160 813,0.,-0.01552594,-0.00814049,0.,0.01552594,-0.01028029,0.,-0.0026916 1,-0.02302175,0.,-0.02504520,0.00983441,0.,0.,0.02436601,0.,0.,0.17378 705,0.,0.,0.17378705,0.,0.,-0.18597566,0.,0.,-0.18596445\\0.,0.,0.,0.0 0000002,0.00000029,0.,-0.00000002,-0.00000029,0.,0.00000029,-0.0000000 2,0.,-0.00000029,0.00000002,0.\\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 38.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.9 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Wed Jun 17 19:27:50 2026.