Entering Link 1 = C:\G09W\l1.exe PID= 688. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software contains proprietary and confidential information, including trade secrets, belonging to 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 24-Feb-2013 ****************************************** %chk=H:\3rdyearlab\georgedoucy_CH4_opt.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=101,11=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=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- CH4_opt ------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.08271 0.80451 0. H 0.27395 -0.2043 0. H 0.27397 1.30891 0.87365 H 0.27397 1.30891 -0.87365 H -1.15271 0.80452 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(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082707 0.804511 0.000000 2 1 0 0.273948 -0.204299 0.000000 3 1 0 0.273966 1.308909 0.873652 4 1 0 0.273966 1.308909 -0.873652 5 1 0 -1.152707 0.804524 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 H 1.070000 1.747302 1.747303 0.000000 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 Stoichiometry CH4 Framework group T[O(C),4C3(H)] Deg. of freedom 1 Full point group T NOp 12 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.617765 0.617765 0.617765 3 1 0 -0.617765 -0.617765 0.617765 4 1 0 -0.617765 0.617765 -0.617765 5 1 0 0.617765 -0.617765 -0.617765 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463782 164.2463782 164.2463782 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.6865185396 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 11 8 8 8 NBsUse= 35 1.00D-06 NBFU= 11 8 8 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=1120898. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.5227582233 A.U. after 8 cycles Convg = 0.9211D-08 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (T) (T) (T) Virtual (A) (T) (T) (T) (T) (T) (T) (T) (T) (T) (A) (A) (E) (E) (T) (T) (T) (T) (T) (T) (T) (T) (T) (E) (E) (A) (T) (T) (T) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.15781 -0.69726 -0.39203 -0.39203 -0.39203 Alpha virt. eigenvalues -- 0.12338 0.18359 0.18359 0.18359 0.52366 Alpha virt. eigenvalues -- 0.52366 0.52366 0.88730 0.88730 0.88730 Alpha virt. eigenvalues -- 0.95246 1.10718 1.36087 1.36087 2.05720 Alpha virt. eigenvalues -- 2.05720 2.05720 2.08289 2.08289 2.08289 Alpha virt. eigenvalues -- 2.66237 2.66237 2.66237 2.96288 2.96288 Alpha virt. eigenvalues -- 3.18794 3.46572 3.46572 3.46572 4.42699 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.887554 0.397162 0.397162 0.397162 0.397162 2 H 0.397162 0.569078 -0.028430 -0.028430 -0.028430 3 H 0.397162 -0.028430 0.569078 -0.028430 -0.028430 4 H 0.397162 -0.028430 -0.028430 0.569078 -0.028430 5 H 0.397162 -0.028430 -0.028430 -0.028430 0.569078 Mulliken atomic charges: 1 1 C -0.476202 2 H 0.119051 3 H 0.119051 4 H 0.119051 5 H 0.119051 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 34.6119 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.1858 YY= -8.1858 ZZ= -8.1858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.3227 YYYY= -15.3227 ZZZZ= -15.3227 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.6898 XXZZ= -4.6898 YYZZ= -4.6898 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.368651853962D+01 E-N=-1.205119733208D+02 KE= 4.019637917698D+01 Symmetry A KE= 3.433515970086D+01 Symmetry B1 KE= 1.953739825374D+00 Symmetry B2 KE= 1.953739825374D+00 Symmetry B3 KE= 1.953739825374D+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 0.005188314 -0.014675333 -0.000000012 3 1 0.005188591 0.007337565 0.012709157 4 1 0.005188570 0.007337579 -0.012709157 5 1 -0.015565474 0.000000189 0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.015565474 RMS 0.008037976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015565474 RMS 0.008320096 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37230 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 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00499 D2 0.00000 0.00499 D3 0.00000 0.00000 0.00499 D4 0.00000 0.00000 0.00000 0.00499 ITU= 0 Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-2.58514764D-03 EMin= 5.26881006D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02219366 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.14D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R2 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R3 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 R4 2.02201 0.01557 0.00000 0.04152 0.04152 2.06353 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.015565 0.000450 NO RMS Force 0.008320 0.000300 NO Maximum Displacement 0.041521 0.001800 NO RMS Displacement 0.022194 0.001200 NO Predicted change in Energy=-1.301487D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082707 0.804511 0.000000 2 1 0 0.281271 -0.225014 -0.000001 3 1 0 0.281291 1.319267 0.891591 4 1 0 0.281289 1.319268 -0.891591 5 1 0 -1.174678 0.804524 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Omega: Change in point group or standard orientation. Old FWG=T [O(C1),4C3(H1)] New FWG=TD [O(C1),4C3(H1)] Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032258 157.7032258 157.7032258 Standard basis: 6-31G(d,p) (6D, 7F) There are 11 symmetry adapted basis functions of A symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. There are 8 symmetry adapted basis functions of B3 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 35 basis functions, 56 primitive gaussians, 35 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4111301638 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 35 RedAO= T NBF= 11 8 8 8 NBsUse= 35 1.00D-06 NBFU= 11 8 8 8 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1121090. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -40.5240194763 A.U. after 9 cycles Convg = 0.5878D-09 -V/T = 2.0111 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 -0.000020617 0.000058316 0.000000000 3 1 -0.000020618 -0.000029158 -0.000050503 4 1 -0.000020618 -0.000029158 0.000050503 5 1 0.000061853 -0.000000001 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061853 RMS 0.000031941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000061853 RMS 0.000033062 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.26D-03 DEPred=-1.30D-03 R= 9.69D-01 SS= 1.41D+00 RLast= 8.30D-02 DXNew= 5.0454D-01 2.4912D-01 Trust test= 9.69D-01 RLast= 8.30D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37332 R2 0.00102 0.37332 R3 0.00102 0.00102 0.37332 R4 0.00102 0.00102 0.00102 0.37332 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00499 D2 0.00000 0.00499 D3 0.00000 0.00000 0.00499 D4 0.00000 0.00000 0.00000 0.00499 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05269 0.05891 0.08766 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37638 RFO step: Lambda= 0.00000000D+00 EMin= 5.26881006D-02 Quartic linear search produced a step of -0.00421. Iteration 1 RMS(Cart)= 0.00009342 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.09D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06353 -0.00006 -0.00017 0.00000 -0.00017 2.06335 R2 2.06353 -0.00006 -0.00017 0.00000 -0.00017 2.06335 R3 2.06353 -0.00006 -0.00017 0.00000 -0.00017 2.06335 R4 2.06353 -0.00006 -0.00017 0.00000 -0.00017 2.06335 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.000175 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-2.024805D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.092 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.092 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.092 -DE/DX = -0.0001 ! ! R4 R(1,5) 1.092 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.082707 0.804511 0.000000 2 1 0 0.281271 -0.225014 -0.000001 3 1 0 0.281291 1.319267 0.891591 4 1 0 0.281289 1.319268 -0.891591 5 1 0 -1.174678 0.804524 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091972 0.000000 3 H 1.091972 1.783182 0.000000 4 H 1.091972 1.783182 1.783182 0.000000 5 H 1.091972 1.783182 1.783182 1.783182 0.000000 Stoichiometry CH4 Framework group TD[O(C),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.630450 0.630450 0.630450 3 1 0 -0.630450 -0.630450 0.630450 4 1 0 -0.630450 0.630450 -0.630450 5 1 0 0.630450 -0.630450 -0.630450 --------------------------------------------------------------------- Rotational constants (GHZ): 157.7032258 157.7032258 157.7032258 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T1) (T1) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (E) (E) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -10.16707 -0.69041 -0.38831 -0.38831 -0.38831 Alpha virt. eigenvalues -- 0.11824 0.17677 0.17677 0.17677 0.52914 Alpha virt. eigenvalues -- 0.52914 0.52914 0.87437 0.87437 0.87437 Alpha virt. eigenvalues -- 0.92238 1.10030 1.36342 1.36342 2.04815 Alpha virt. eigenvalues -- 2.04815 2.04815 2.05174 2.05174 2.05174 Alpha virt. eigenvalues -- 2.62986 2.62986 2.62986 2.91127 2.91127 Alpha virt. eigenvalues -- 3.11530 3.42039 3.42039 3.42039 4.42254 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 4.899000 0.392874 0.392874 0.392874 0.392874 2 H 0.392874 0.573013 -0.027837 -0.027837 -0.027837 3 H 0.392874 -0.027837 0.573013 -0.027837 -0.027837 4 H 0.392874 -0.027837 -0.027837 0.573013 -0.027837 5 H 0.392874 -0.027837 -0.027837 -0.027837 0.573013 Mulliken atomic charges: 1 1 C -0.470498 2 H 0.117624 3 H 0.117624 4 H 0.117624 5 H 0.117624 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 35.4244 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2459 YY= -8.2459 ZZ= -8.2459 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.6580 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.8475 YYYY= -15.8475 ZZZZ= -15.8475 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.8278 XXZZ= -4.8278 YYZZ= -4.8278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.341113016383D+01 E-N=-1.198811469406D+02 KE= 4.007844747679D+01 Symmetry A KE= 3.431217696026D+01 Symmetry B1 KE= 1.922090172176D+00 Symmetry B2 KE= 1.922090172176D+00 Symmetry B3 KE= 1.922090172176D+00 1|1|UNPC-CHWS-LAP78|FOpt|RB3LYP|6-31G(d,p)|C1H4|GD310|24-Feb-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||CH4_opt||0,1|C,-0.082706759,0 .804511207,0.|H,0.281271321,-0.2250139694,-0.0000008769|H,0.2812907527 ,1.3192666719,0.8915911363|H,0.2812893208,1.3192676844,-0.8915911363|H ,-1.1746784305,0.804524441,0.0000008769||Version=EM64W-G09RevC.01|Stat e=1-A1|HF=-40.5240195|RMSD=5.878e-010|RMSF=3.194e-005|Dipole=0.,0.,0.| Quadrupole=0.,0.,0.,0.,0.,0.|PG=TD [O(C1),4C3(H1)]||@ Everywhere is walking distance if you have the time. -- Steven Wright Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 24 19:11:38 2013.