Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/30610/Gau-6114.inp" -scrdir="/scratch/webmo-13362/30610/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6115. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 12-Oct-2016 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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 square planar ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0. H -0.0892 1.07373 0. H -1.07373 -0.0892 0. H 1.07373 0.0892 0. H 0.0892 -1.07373 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.0774 estimate D2E/DX2 ! ! R3 R(1,4) 1.0774 estimate D2E/DX2 ! ! R4 R(1,5) 1.0774 estimate D2E/DX2 ! ! A1 A(2,1,3) 90.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 90.0 estimate D2E/DX2 ! ! A3 A(3,1,5) 90.0 estimate D2E/DX2 ! ! A4 A(4,1,5) 90.0 estimate D2E/DX2 ! ! A5 L(2,1,5,4,-1) 180.0 estimate D2E/DX2 ! ! A6 L(3,1,4,5,-1) 180.0 estimate D2E/DX2 ! ! A7 L(2,1,5,4,-2) 180.0 estimate D2E/DX2 ! ! A8 L(3,1,4,5,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,4,3) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.089201 1.073734 0.000000 3 1 0 -1.073734 -0.089201 0.000000 4 1 0 1.073734 0.089201 0.000000 5 1 0 0.089201 -1.073734 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077433 0.000000 3 H 1.077433 1.523720 0.000000 4 H 1.077433 1.523720 2.154865 0.000000 5 H 1.077433 2.154865 1.523720 1.523720 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 1.077433 0.000000 3 1 0 1.077433 0.000000 0.000000 4 1 0 -1.077433 0.000000 0.000000 5 1 0 0.000000 -1.077433 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 215.9841123 215.9841123 107.9920562 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.6678330676 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= 23 RedAO= T EigKep= 5.02D-02 NBF= 10 1 1 1 0 2 4 4 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 1 1 0 2 4 4 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) The electronic state of the initial guess is 1-A1G. Keep R1 ints in memory in symmetry-blocked form, NReq=921190. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.2782192332 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0074 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.10886 -0.70403 -0.45621 -0.45621 -0.14303 Alpha virt. eigenvalues -- -0.04331 0.10694 0.20797 0.20797 0.60527 Alpha virt. eigenvalues -- 0.68605 0.75613 0.82621 0.82621 0.98642 Alpha virt. eigenvalues -- 1.02591 1.02591 1.60881 1.70269 1.70269 Alpha virt. eigenvalues -- 2.33218 2.64223 4.16377 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.952292 0.310890 0.310890 0.310890 0.310890 2 H 0.310890 0.393457 0.012143 0.012143 -0.027595 3 H 0.310890 0.012143 0.393457 -0.027595 0.012143 4 H 0.310890 0.012143 -0.027595 0.393457 0.012143 5 H 0.310890 -0.027595 0.012143 0.012143 0.393457 Mulliken charges: 1 1 C -1.195850 2 H 0.298963 3 H 0.298963 4 H 0.298963 5 H 0.298963 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 34.3436 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= -5.8509 YY= -5.8509 ZZ= -12.1881 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1124 YY= 2.1124 ZZ= -4.2248 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= -11.6872 YYYY= -11.6872 ZZZZ= -14.9979 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.7189 XXZZ= -5.3447 YYZZ= -5.3447 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.366783306760D+01 E-N=-1.201483490296D+02 KE= 3.998093141518D+01 Symmetry AG KE= 3.417522954669D+01 Symmetry B1G KE= 3.331095789197D-33 Symmetry B2G KE= 3.664469457013D-34 Symmetry B3G KE= 2.795482674673D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.028160847021D+00 Symmetry B2U KE= 1.888770510733D+00 Symmetry B3U KE= 1.888770510733D+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 -0.000675270 0.008128422 0.000000000 3 1 -0.008128422 -0.000675270 0.000000000 4 1 0.008128422 0.000675270 0.000000000 5 1 0.000675270 -0.008128422 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008128422 RMS 0.004211959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008156423 RMS 0.004211959 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 0.36306 R2 0.00000 0.36306 R3 0.00000 0.00000 0.36306 R4 0.00000 0.00000 0.00000 0.36306 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 0.00401 A6 0.00000 0.00000 0.00000 0.00000 0.00401 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 0.00401 A8 0.00000 0.00401 D1 0.00000 0.00000 0.00401 D2 0.00000 0.00000 0.00000 0.00401 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00344 0.00401 0.08201 0.08201 0.16000 Eigenvalues --- 0.36306 0.36306 0.36306 0.36306 RFO step: Lambda=-7.31478304D-04 EMin= 3.44048145D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01157785 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03605 0.00816 0.00000 0.02242 0.02242 2.05847 R2 2.03605 0.00816 0.00000 0.02242 0.02242 2.05847 R3 2.03605 0.00816 0.00000 0.02242 0.02242 2.05847 R4 2.03605 0.00816 0.00000 0.02242 0.02242 2.05847 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008156 0.000450 NO RMS Force 0.004212 0.000300 NO Maximum Displacement 0.022343 0.001800 NO RMS Displacement 0.011578 0.001200 NO Predicted change in Energy=-3.664760D-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 -0.090183 1.085557 0.000000 3 1 0 -1.085557 -0.090183 0.000000 4 1 0 1.085557 0.090183 0.000000 5 1 0 0.090183 -1.085557 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089297 0.000000 3 H 1.089297 1.540499 0.000000 4 H 1.089297 1.540499 2.178594 0.000000 5 H 1.089297 2.178594 1.540499 1.540499 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 1.089297 0.000000 3 1 0 1.089297 0.000000 0.000000 4 1 0 -1.089297 0.000000 0.000000 5 1 0 0.000000 -1.089297 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.3048377 211.3048377 105.6524189 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5189662251 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= 23 RedAO= T EigKep= 5.26D-02 NBF= 10 1 1 1 0 2 4 4 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 1 1 0 2 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/30610/Gau-6115.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 (A1G) (A1G) (B1G) (A1G) (A1G) (B1G) (A1G) (B1G) (B2G) (EG) (EG) (A2U) (EU) (EU) (EU) (EU) (EU) (EU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=921190. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.2785909261 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0090 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 -0.000018338 0.000220734 0.000000000 3 1 -0.000220734 -0.000018338 0.000000000 4 1 0.000220734 0.000018338 0.000000000 5 1 0.000018338 -0.000220734 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220734 RMS 0.000114379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221495 RMS 0.000114379 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= -3.72D-04 DEPred=-3.66D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.48D-02 DXNew= 5.0454D-01 1.3452D-01 Trust test= 1.01D+00 RLast= 4.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36078 R2 -0.00229 0.36078 R3 -0.00229 -0.00229 0.36078 R4 -0.00229 -0.00229 -0.00229 0.36078 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 0.00401 A6 0.00000 0.00000 0.00000 0.00000 0.00401 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 0.00401 A8 0.00000 0.00401 D1 0.00000 0.00000 0.00401 D2 0.00000 0.00000 0.00000 0.00401 D3 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00401 0.08201 0.08201 0.16000 Eigenvalues --- 0.35392 0.36306 0.36306 0.36306 RFO step: Lambda= 0.00000000D+00 EMin= 3.44048145D-03 Quartic linear search produced a step of 0.02891. Iteration 1 RMS(Cart)= 0.00033467 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.68D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00022 0.00065 0.00000 0.00065 2.05912 R2 2.05847 0.00022 0.00065 0.00000 0.00065 2.05912 R3 2.05847 0.00022 0.00065 0.00000 0.00065 2.05912 R4 2.05847 0.00022 0.00065 0.00000 0.00065 2.05912 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000646 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-2.768907D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.0893 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 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 -0.090183 1.085557 0.000000 3 1 0 -1.085557 -0.090183 0.000000 4 1 0 1.085557 0.090183 0.000000 5 1 0 0.090183 -1.085557 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089297 0.000000 3 H 1.089297 1.540499 0.000000 4 H 1.089297 1.540499 2.178594 0.000000 5 H 1.089297 2.178594 1.540499 1.540499 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 1.089297 0.000000 3 1 0 1.089297 0.000000 0.000000 4 1 0 -1.089297 0.000000 0.000000 5 1 0 0.000000 -1.089297 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.3048377 211.3048377 105.6524189 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1G) (A1G) (EU) (EU) (A2U) Virtual (B1G) (A1G) (EU) (EU) (A2U) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.11184 -0.69889 -0.45238 -0.45238 -0.14203 Alpha virt. eigenvalues -- -0.04745 0.10356 0.20660 0.20660 0.60528 Alpha virt. eigenvalues -- 0.68633 0.75587 0.82685 0.82685 0.97693 Alpha virt. eigenvalues -- 1.00921 1.00921 1.61435 1.70586 1.70586 Alpha virt. eigenvalues -- 2.31474 2.61178 4.15409 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.953889 0.309516 0.309516 0.309516 0.309516 2 H 0.309516 0.395670 0.011939 0.011939 -0.027052 3 H 0.309516 0.011939 0.395670 -0.027052 0.011939 4 H 0.309516 0.011939 -0.027052 0.395670 0.011939 5 H 0.309516 -0.027052 0.011939 0.011939 0.395670 Mulliken charges: 1 1 C -1.191954 2 H 0.297988 3 H 0.297988 4 H 0.297988 5 H 0.297988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 34.7268 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= -5.8341 YY= -5.8341 ZZ= -12.2432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1363 YY= 2.1363 ZZ= -4.2727 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= -11.8215 YYYY= -11.8215 ZZZZ= -15.0812 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8430 XXZZ= -5.4203 YYZZ= -5.4203 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.351896622507D+01 E-N=-1.198220788771D+02 KE= 3.992109778479D+01 Symmetry AG KE= 3.415894569798D+01 Symmetry B1G KE= 3.845792956732D-33 Symmetry B2G KE= 3.580799357365D-34 Symmetry B3G KE= 2.726669401133D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.027239236618D+00 Symmetry B2U KE= 1.867456425096D+00 Symmetry B3U KE= 1.867456425096D+00 1\1\GINC-COMPUTE-0-15\FOpt\RB3LYP\6-31G(d)\C1H4\BESSELMAN\12-Oct-2016\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CH4 square planar\\0, 1\C,0.,0.,0.\H,-0.0901828303,1.0855574682,0.\H,-1.0855574682,-0.090182 8303,0.\H,1.0855574682,0.0901828303,0.\H,0.0901828303,-1.0855574682,0. \\Version=EM64L-G09RevD.01\State=1-A1G\HF=-40.2785909\RMSD=2.741e-09\R MSF=1.144e-04\Dipole=0.,0.,0.\Quadrupole=1.5883214,1.5883214,-3.176642 8,0.,0.,0.\PG=D04H [O(C1),2C2'(H1.H1)]\\@ ONE THORN OF EXPERIENCE IS WORTH A WHOLE WILDERNESS OF WARNING.... LOWELL - AMONG MY BOOKS Job cpu time: 0 days 0 hours 0 minutes 25.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 20:33:46 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/30610/Gau-6115.chk" ----------------- CH4 square planar ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. H,0,-0.0901828303,1.0855574682,0. H,0,-1.0855574682,-0.0901828303,0. H,0,1.0855574682,0.0901828303,0. H,0,0.0901828303,-1.0855574682,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0893 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0893 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0893 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 90.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 90.0 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 90.0 calculate D2E/DX2 analytically ! ! A5 L(2,1,5,4,-1) 180.0 calculate D2E/DX2 analytically ! ! A6 L(3,1,4,5,-1) 180.0 calculate D2E/DX2 analytically ! ! A7 L(2,1,5,4,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(3,1,4,5,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.090183 1.085557 0.000000 3 1 0 -1.085557 -0.090183 0.000000 4 1 0 1.085557 0.090183 0.000000 5 1 0 0.090183 -1.085557 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089297 0.000000 3 H 1.089297 1.540499 0.000000 4 H 1.089297 1.540499 2.178594 0.000000 5 H 1.089297 2.178594 1.540499 1.540499 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 1.089297 0.000000 3 1 0 1.089297 0.000000 0.000000 4 1 0 -1.089297 0.000000 0.000000 5 1 0 0.000000 -1.089297 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 211.3048377 211.3048377 105.6524189 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 2 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 4 symmetry adapted cartesian basis functions of B3U symmetry. There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 2 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 4 symmetry adapted basis functions of B3U symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.5189662251 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= 23 RedAO= T EigKep= 5.26D-02 NBF= 10 1 1 1 0 2 4 4 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 1 1 0 2 4 4 Initial guess from the checkpoint file: "/scratch/webmo-13362/30610/Gau-6115.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) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) Keep R1 ints in memory in symmetry-blocked form, NReq=921190. 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) = -40.2785909261 A.U. after 1 cycles NFock= 1 Conv=0.21D-09 -V/T= 2.0090 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 **** Warning!!: The smallest alpha delta epsilon is 0.94573342D-01 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=900591. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.00D-15 1.11D-08 XBig12= 1.08D+01 2.93D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.00D-15 1.11D-08 XBig12= 3.14D-01 4.89D-01. 9 vectors produced by pass 2 Test12= 1.00D-15 1.11D-08 XBig12= 6.36D-04 1.90D-02. 9 vectors produced by pass 3 Test12= 1.00D-15 1.11D-08 XBig12= 1.07D-06 5.74D-04. 7 vectors produced by pass 4 Test12= 1.00D-15 1.11D-08 XBig12= 4.57D-09 3.13D-05. 4 vectors produced by pass 5 Test12= 1.00D-15 1.11D-08 XBig12= 5.34D-12 8.79D-07. 1 vectors produced by pass 6 Test12= 1.00D-15 1.11D-08 XBig12= 3.46D-15 2.45D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 11.51 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) (B1G) (A1G) (EU) (EU) (A1G) (EU) (EU) (B2G) (EG) (EG) (A1G) (B1G) (A1G) The electronic state is 1-A1G. Alpha occ. eigenvalues -- -10.11184 -0.69889 -0.45238 -0.45238 -0.14203 Alpha virt. eigenvalues -- -0.04745 0.10356 0.20660 0.20660 0.60528 Alpha virt. eigenvalues -- 0.68633 0.75587 0.82685 0.82685 0.97693 Alpha virt. eigenvalues -- 1.00921 1.00921 1.61435 1.70586 1.70586 Alpha virt. eigenvalues -- 2.31474 2.61178 4.15409 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.953889 0.309516 0.309516 0.309516 0.309516 2 H 0.309516 0.395670 0.011939 0.011939 -0.027052 3 H 0.309516 0.011939 0.395670 -0.027052 0.011939 4 H 0.309516 0.011939 -0.027052 0.395670 0.011939 5 H 0.309516 -0.027052 0.011939 0.011939 0.395670 Mulliken charges: 1 1 C -1.191954 2 H 0.297988 3 H 0.297988 4 H 0.297988 5 H 0.297988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 APT charges: 1 1 C -1.600902 2 H 0.400226 3 H 0.400226 4 H 0.400226 5 H 0.400226 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Electronic spatial extent (au): = 34.7268 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= -5.8341 YY= -5.8341 ZZ= -12.2432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1363 YY= 2.1363 ZZ= -4.2727 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= -11.8215 YYYY= -11.8215 ZZZZ= -15.0812 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.8430 XXZZ= -5.4203 YYZZ= -5.4203 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.351896622507D+01 E-N=-1.198220788869D+02 KE= 3.992109778853D+01 Symmetry AG KE= 3.415894570158D+01 Symmetry B1G KE= 2.219883943258D-33 Symmetry B2G KE= 3.580799346437D-34 Symmetry B3G KE= 2.726669395578D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.027239230474D+00 Symmetry B2U KE= 1.867456428239D+00 Symmetry B3U KE= 1.867456428239D+00 Exact polarizability: 14.131 0.000 14.131 0.000 0.000 6.279 Approx polarizability: 19.934 0.000 19.934 0.000 0.000 7.630 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 ----6390.2276 -874.4210 -498.0509 -498.0509 -0.0005 0.0001 Low frequencies --- 0.0010 6.4203 50.3326 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 55.0451548 55.0451548 36.8944883 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 -- -6390.2276 -874.4210 -498.0509 Red. masses -- 1.0078 1.3095 1.1299 Frc consts -- 24.2476 0.5899 0.1651 IR Inten -- 0.0000 1048.2612 501.7582 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 -0.01 0.11 0.00 2 1 0.00 0.00 0.50 0.00 0.00 -0.49 0.05 0.07 0.00 3 1 0.00 0.00 -0.50 0.00 0.00 -0.49 -0.01 -0.70 0.00 4 1 0.00 0.00 -0.50 0.00 0.00 -0.49 -0.01 -0.70 0.00 5 1 0.00 0.00 0.50 0.00 0.00 -0.49 0.05 0.07 0.00 4 5 6 EU B2G A1G Frequencies -- -498.0509 1372.2339 2995.1723 Red. masses -- 1.1299 1.0078 1.0078 Frc consts -- 0.1651 1.1181 5.3270 IR Inten -- 501.7582 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.70 0.01 0.00 0.50 0.00 0.00 0.00 0.50 0.00 3 1 0.07 -0.05 0.00 0.00 0.50 0.00 0.50 0.00 0.00 4 1 0.07 -0.05 0.00 0.00 -0.50 0.00 -0.50 0.00 0.00 5 1 -0.70 0.01 0.00 -0.50 0.00 0.00 0.00 -0.50 0.00 7 8 9 B1G EU EU Frequencies -- 3039.0658 3353.3410 3353.3410 Red. masses -- 1.0078 1.1483 1.1483 Frc consts -- 5.4842 7.6076 7.6076 IR Inten -- 0.0000 254.8590 254.8590 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.08 0.07 0.00 -0.07 0.08 0.00 2 1 0.00 -0.50 0.00 0.02 -0.47 0.00 -0.02 -0.53 0.00 3 1 0.50 0.00 0.00 -0.53 0.02 0.00 0.47 0.02 0.00 4 1 -0.50 0.00 0.00 -0.53 0.02 0.00 0.47 0.02 0.00 5 1 0.00 0.50 0.00 0.02 -0.47 0.00 -0.02 -0.53 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 -- 8.54094 8.54094 17.08187 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 8. Rotational temperatures (Kelvin) 10.14102 10.14102 5.07051 Rotational constants (GHZ): 211.30484 211.30484 105.65242 4 imaginary frequencies ignored. Zero-point vibrational energy 84415.4 (Joules/Mol) 20.17577 (Kcal/Mol) Vibrational temperatures: 1974.34 4309.38 4372.53 4824.70 4824.70 (Kelvin) Zero-point correction= 0.032152 (Hartree/Particle) Thermal correction to Energy= 0.034993 Thermal correction to Enthalpy= 0.035937 Thermal correction to Gibbs Free Energy= 0.014540 Sum of electronic and zero-point Energies= -40.246439 Sum of electronic and thermal Energies= -40.243598 Sum of electronic and thermal Enthalpies= -40.242654 Sum of electronic and thermal Free Energies= -40.264051 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 21.958 6.078 45.034 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 10.753 Vibrational 20.181 0.117 0.020 Q Log10(Q) Ln(Q) Total Bot 0.205161D-06 -6.687905 -15.399471 Total V=0 0.126188D+09 8.101017 18.653281 Vib (Bot) 0.162801D-14 -14.788343 -34.051418 Vib (V=0) 0.100133D+01 0.000579 0.001333 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.499493D+02 1.698530 3.911009 ***** 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 -0.000018337 0.000220734 0.000000000 3 1 -0.000220734 -0.000018337 0.000000000 4 1 0.000220734 0.000018337 0.000000000 5 1 0.000018337 -0.000220734 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220734 RMS 0.000114379 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221494 RMS 0.000114379 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 0.35905 R2 -0.00253 0.35905 R3 -0.00253 -0.01184 0.35905 R4 -0.01184 -0.00253 -0.00253 0.35905 A1 0.00373 0.00373 -0.00373 -0.00373 0.01706 A2 0.00373 -0.00373 0.00373 -0.00373 -0.01905 A3 -0.00373 0.00373 -0.00373 0.00373 -0.01905 A4 -0.00373 -0.00373 0.00373 0.00373 0.02104 A5 0.00000 -0.00746 0.00746 0.00000 0.00199 A6 -0.00746 0.00000 0.00000 0.00746 0.00199 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 0.01706 A3 0.02104 0.01706 A4 -0.01905 -0.01905 0.01706 A5 -0.00199 0.00199 -0.00199 -0.00398 A6 0.00199 -0.00199 -0.00199 0.00000 -0.00398 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 -0.18586 A8 -0.36149 -0.74343 D1 0.18586 0.36149 -0.18586 D2 -0.18586 -0.36149 0.18586 -0.18586 D3 0.25561 0.52569 -0.25561 0.25561 -0.37172 ITU= 0 Eigenvalues --- -1.65231 -0.02042 -0.00855 -0.00855 0.07619 Eigenvalues --- 0.34215 0.35225 0.37148 0.37148 Eigenvalue 1 is -1.65D+00 should be greater than 0.000000 Eigenvector: A8 D3 A7 D2 D1 1 -0.66875 0.47288 -0.33124 -0.33124 0.33124 R2 R3 R1 R4 A3 1 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalue 2 is -2.04D-02 should be greater than 0.000000 Eigenvector: A7 D2 D1 A8 D3 1 -0.47288 -0.47288 0.47288 0.46845 -0.33124 R4 R1 R2 R3 A6 1 0.00000 0.00000 0.00000 0.00000 0.00000 Eigenvalue 3 is -8.55D-03 should be greater than 0.000000 Eigenvector: A6 A3 A2 A1 A4 1 -0.70455 -0.37890 0.37890 0.32565 -0.32565 A5 R1 R4 R2 R3 1 0.05325 -0.02772 0.02772 0.00210 -0.00210 Eigenvalue 4 is -8.55D-03 should be greater than 0.000000 Eigenvector: A5 A1 A4 A2 A3 1 0.70455 -0.37890 0.37890 0.32565 -0.32565 A6 R3 R2 R4 R1 1 0.05325 -0.02772 0.02772 -0.00210 0.00210 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033429 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.31D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05847 0.00022 0.00000 0.00065 0.00065 2.05912 R2 2.05847 0.00022 0.00000 0.00065 0.00065 2.05912 R3 2.05847 0.00022 0.00000 0.00065 0.00065 2.05912 R4 2.05847 0.00022 0.00000 0.00065 0.00065 2.05912 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-2.867706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0893 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.0893 -DE/DX = 0.0002 ! ! R3 R(1,4) 1.0893 -DE/DX = 0.0002 ! ! R4 R(1,5) 1.0893 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 90.0 -DE/DX = 0.0 ! ! A3 A(3,1,5) 90.0 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.0 -DE/DX = 0.0 ! ! A5 L(2,1,5,4,-1) 180.0 -DE/DX = 0.0 ! ! A6 L(3,1,4,5,-1) 180.0 -DE/DX = 0.0 ! ! A7 L(2,1,5,4,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(3,1,4,5,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-15\Freq\RB3LYP\6-31G(d)\C1H4\BESSELMAN\12-Oct-2016\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\CH4 square planar\\0,1\C,0.,0.,0.\H,-0.0901828303,1.0855574682,0.\H ,-1.0855574682,-0.0901828303,0.\H,1.0855574682,0.0901828303,0.\H,0.090 1828303,-1.0855574682,0.\\Version=EM64L-G09RevD.01\State=1-A1G\HF=-40. 2785909\RMSD=2.054e-10\RMSF=1.144e-04\ZeroPoint=0.0321521\Thermal=0.03 4993\Dipole=0.,0.,0.\DipoleDeriv=-1.5006991,0.,0.,0.,-1.5006991,0.,0., 0.,-1.8013079,0.4606161,0.0142947,0.,0.0142947,0.2897335,0.,0.,0.,0.45 0327,0.2897335,-0.0142947,0.,-0.0142947,0.4606161,0.,0.,0.,0.450327,0. 2897335,-0.0142947,0.,-0.0142947,0.4606161,0.,0.,0.,0.450327,0.4606161 ,0.0142947,0.,0.0142947,0.2897335,0.,0.,0.,0.450327\Polar=14.1305017,0 .,14.1305017,0.,0.,6.2789654\PG=D04H [O(C1),2C2'(H1.H1)]\NImag=4\\0.66 851889,0.,0.66851889,0.,0.,-0.08731527,0.01953230,0.03122947,0.,0.0165 0813,0.03122947,-0.35379175,0.,-0.02845651,0.35668351,0.,0.,0.02182882 ,0.,0.,-0.39476703,-0.35379175,-0.03122947,0.,-0.00597962,0.00263121,0 .,0.35668351,-0.03122947,0.01953230,0.,-0.01784834,-0.00852552,0.,0.02 845651,0.01650813,0.,0.,0.02182882,0.,0.,0.38390093,0.,0.,-0.39476703, -0.35379175,-0.03122947,0.,-0.00852552,-0.00263121,0.,0.01161338,0.002 77297,0.,0.35668351,-0.03122947,0.01953230,0.,0.01784834,-0.00597962,0 .,0.00277297,-0.02153529,0.,0.02845651,0.01650813,0.,0.,0.02182882,0., 0.,0.38390093,0.,0.,-0.39486365,0.,0.,-0.39476703,0.01953230,0.0312294 7,0.,-0.02153529,-0.00277297,0.,-0.00852552,0.01784834,0.,-0.00597962, -0.01784834,0.,0.01650813,0.03122947,-0.35379175,0.,-0.00277297,0.0116 1338,0.,-0.00263121,-0.00597962,0.,0.00263121,-0.00852552,0.,-0.028456 51,0.35668351,0.,0.,0.02182882,0.,0.,-0.39486365,0.,0.,0.38390093,0.,0 .,0.38390093,0.,0.,-0.39476703\\0.,0.,0.,0.00001834,-0.00022073,0.,0.0 0022073,0.00001834,0.,-0.00022073,-0.00001834,0.,-0.00001834,0.0002207 3,0.\\\@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 0 minutes 21.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 12 20:33:48 2016.