Entering Gaussian System, Link 0=g03 Input=methane.com Output=methane.log Initial command: /usr/local/g03/l1.exe /scratch/Gau-21559.inp -scrdir=/scratch/ Entering Link 1 = /usr/local/g03/l1.exe PID= 21560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. 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 03, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA64L-G03RevD.01 13-Oct-2005 25-Aug-2006 ****************************************** %rwf=/scratch/methane %int=/scratch/methane %d2e=/scratch/methane %nosave %mem=100MW %chk=/scratch/methane %nproc=2 Will use up to 2 processors via shared memory. Default route: MaxDisk=100GB -------------------------- # opt=calcall mp2/6-31g(d) -------------------------- 1/10=4,18=20,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=3,8=1,10=2,19=11,27=13421772800,30=-1/1; 9/15=3,16=-3,27=13421772800/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=13421772800,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2,18=1/1; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,18=20/3(3); 2/9=110/2; 7/8=1,9=1,25=1,44=-1/16; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=3,8=1,10=2,19=11,27=13421772800,30=-1/1; 9/15=3,16=-3,27=13421772800/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,27=13421772800,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 7/10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,18=20/3(-12); 2/9=110/2; 6/7=2,8=2,9=2,10=2,18=1/1; 7/8=1,9=1,25=1,44=-1/16; 99//99; ------- Methane ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 CH H 1 CH 2 HCH H 1 CH 2 HCH 3 120. 0 H 1 CH 2 HCH 3 -120. 0 Variables: CH 1.05 HCH 107.6 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.05 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.05 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.05 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.05 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.6 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.6 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 107.6 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.2759 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 111.2759 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 111.2759 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.050000 3 1 0 1.000850 0.000000 -0.317488 4 1 0 -0.500425 -0.866762 -0.317488 5 1 0 -0.500425 0.866762 -0.317488 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.050000 0.000000 3 H 1.050000 1.694617 0.000000 4 H 1.050000 1.694617 1.733523 0.000000 5 H 1.050000 1.694617 1.733523 1.733523 0.000000 Stoichiometry CH4 Framework group C3V[C3(HC),3SGV(H)] Deg. of freedom 3 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.009753 2 1 0 0.000000 0.000000 -1.040247 3 1 0 0.000000 1.000850 0.327242 4 1 0 -0.866762 -0.500425 0.327242 5 1 0 0.866762 -0.500425 0.327242 --------------------------------------------------------------------- Rotational constants (GHZ): 172.5080604 172.5080604 166.8678372 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.9480709572 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 17 6 NBsUse= 23 1.00D-06 NBFU= 17 6 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. 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 integrals in memory in canonical form, NReq= 884469. SCF Done: E(RHF) = -40.1913451533 A.U. after 8 cycles Convg = 0.8128D-08 -V/T = 1.9953 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 9630 words. Estimated scratch disk usage= 826405 words. Actual scratch disk usage= 826405 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4347288025D-02 E2= -0.1361021017D-01 alpha-beta T2 = 0.3492821961D-01 E2= -0.1089968741D+00 beta-beta T2 = 0.4347288025D-02 E2= -0.1361021017D-01 ANorm= 0.1021578580D+01 E2 = -0.1362172944D+00 EUMP2 = -0.40327562447749D+02 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 858694. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 7 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 1.04D-15 Conv= 1.00D-12. Inverted reduced A of dimension 83 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 16200 WUsed= 1844084 WInt= 10544 WEnd= 1267712 Dk804= 29160. Dk1111= 0. Dk1112= 95580. MaxDsk= 13421772800 LAFull= 16200 DskLim= 13421772800. NUsed= 2278618. 2209848. 2096841. 2107900. 2060486. 2028876. In DefCFB: NBatch= 1, ICI= 5, ICA= 18, LFMax= 18 Large arrays: LIAPS= 190440, LIARS= 217350 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4347288025D-02 E2= -0.1361021017D-01 alpha-beta T2 = 0.3492821961D-01 E2= -0.1089968741D+00 beta-beta T2 = 0.4347288025D-02 E2= -0.1361021017D-01 ANorm= 0.1444730283D+01 E2= -0.1362172944D+00 EUMP2= -0.40327562447749D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.14D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 896452. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.18844 -0.95892 -0.55865 -0.55865 -0.54736 Alpha virt. eigenvalues -- 0.26308 0.33560 0.33760 0.33760 0.71331 Alpha virt. eigenvalues -- 0.71810 0.71810 1.20631 1.22052 1.22052 Alpha virt. eigenvalues -- 1.30218 1.33802 1.93468 1.93468 2.63480 Alpha virt. eigenvalues -- 2.63480 2.65443 4.63880 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.091139 0.394189 0.394610 0.394610 0.394610 2 H 0.394189 0.528657 -0.029285 -0.029285 -0.029285 3 H 0.394610 -0.029285 0.516181 -0.024778 -0.024778 4 H 0.394610 -0.029285 -0.024778 0.516181 -0.024778 5 H 0.394610 -0.029285 -0.024778 -0.024778 0.516181 Mulliken atomic charges: 1 1 C -0.669159 2 H 0.165008 3 H 0.168050 4 H 0.168050 5 H 0.168050 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.075265 2 H 0.011868 3 H 0.021132 4 H 0.021132 5 H 0.021132 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 34.1705 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0346 Tot= 0.0346 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2024 YY= -8.2024 ZZ= -8.3781 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0586 YY= 0.0586 ZZ= -0.1171 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.4959 ZZZ= -0.6480 XYY= 0.0000 XXY= -0.4959 XXZ= 0.2796 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.2796 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14.3934 YYYY= -14.3934 ZZZZ= -14.1726 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.2560 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.7978 XXZZ= -5.0068 YYZZ= -5.0068 XXYZ= -0.2560 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.394807095720D+01 E-N=-1.210376677720D+02 KE= 4.038287980744D+01 Symmetry A' KE= 3.842020768406D+01 Symmetry A" KE= 1.962672123376D+00 Exact polarizability: 11.399 0.000 11.399 0.000 0.000 11.186 Approx polarizability: 9.011 0.000 9.011 0.000 0.000 8.810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.007669672 2 1 0.000000000 0.000000000 0.032945036 3 1 0.027876901 0.000000000 -0.013538236 4 1 -0.013938451 -0.024142105 -0.013538236 5 1 -0.013938451 0.024142105 -0.013538236 ------------------------------------------------------------------- Cartesian Forces: Max 0.032945036 RMS 0.016381729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032945036 RMS 0.020083888 Search for a local minimum. Step number 1 out of a maximum of 20 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 0.45665 R2 0.00036 0.45831 R3 0.00036 -0.00020 0.45831 R4 0.00036 -0.00020 -0.00020 0.45831 A1 0.00983 0.00918 -0.00866 -0.00866 0.12388 A2 0.00983 -0.00866 0.00918 -0.00866 -0.02206 A3 0.00983 -0.00866 -0.00866 0.00918 -0.02206 A4 -0.00912 0.00797 0.00797 -0.00839 -0.02670 A5 -0.00912 0.00797 -0.00839 0.00797 -0.02670 A6 -0.00912 -0.00839 0.00797 0.00797 -0.02060 A2 A3 A4 A5 A6 A2 0.12388 A3 -0.02206 0.12388 A4 -0.02670 -0.02060 0.11320 A5 -0.02060 -0.02670 -0.02226 0.11320 A6 -0.02670 -0.02670 -0.02226 -0.02226 0.11320 Eigenvalues --- 0.13111 0.13111 0.14629 0.14849 0.14849 Eigenvalues --- 0.45814 0.45855 0.46031 0.460311000.00000 RFO step: Lambda=-9.12145262D-03. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04769515 RMS(Int)= 0.00067340 Iteration 2 RMS(Cart)= 0.00063627 RMS(Int)= 0.00038032 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00038032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98421 0.03295 0.00000 0.06709 0.06709 2.05131 R2 1.98421 0.03067 0.00000 0.06657 0.06657 2.05078 R3 1.98421 0.03067 0.00000 0.06657 0.06657 2.05078 R4 1.98421 0.03067 0.00000 0.06657 0.06657 2.05078 A1 1.87797 0.00477 0.00000 0.02954 0.02905 1.90703 A2 1.87797 0.00477 0.00000 0.02954 0.02905 1.90703 A3 1.87797 0.00477 0.00000 0.02954 0.02905 1.90703 A4 1.94213 -0.00443 0.00000 -0.02741 -0.02790 1.91423 A5 1.94213 -0.00443 0.00000 -0.02741 -0.02790 1.91423 A6 1.94213 -0.00443 0.00000 -0.02741 -0.02790 1.91423 Item Value Threshold Converged? Maximum Force 0.032945 0.000450 NO RMS Force 0.020084 0.000300 NO Maximum Displacement 0.099664 0.001800 NO RMS Displacement 0.047743 0.001200 NO Predicted change in Energy=-4.664082D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.017235 2 1 0 0.000000 0.000000 1.102740 3 1 0 1.024460 0.000000 -0.340813 4 1 0 -0.512230 -0.887208 -0.340813 5 1 0 -0.512230 0.887208 -0.340813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085505 0.000000 3 H 1.085226 1.770131 0.000000 4 H 1.085226 1.770131 1.774416 0.000000 5 H 1.085226 1.770131 1.774416 1.774416 0.000000 Stoichiometry CH4 Framework group C3V[C3(HC),3SGV(H)] Deg. of freedom 3 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.001136 2 1 0 0.000000 0.000000 -1.084369 3 1 0 0.000000 1.024460 0.359184 4 1 0 -0.887208 -0.512230 0.359184 5 1 0 0.887208 -0.512230 0.359184 --------------------------------------------------------------------- Rotational constants (GHZ): 159.8423458 159.8423458 159.2652890 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4936321613 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 17 6 NBsUse= 23 1.00D-06 NBFU= 17 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 884469. SCF Done: E(RHF) = -40.1951587794 A.U. after 8 cycles Convg = 0.7472D-08 -V/T = 2.0005 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 9630 words. Estimated scratch disk usage= 826405 words. Actual scratch disk usage= 826405 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4424382433D-02 E2= -0.1354202388D-01 alpha-beta T2 = 0.3643220943D-01 E2= -0.1102444520D+00 beta-beta T2 = 0.4424382433D-02 E2= -0.1354202388D-01 ANorm= 0.1022389835D+01 E2 = -0.1373284998D+00 EUMP2 = -0.40332487279217D+02 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 858694. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 8 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.01D-15 Conv= 1.00D-12. Inverted reduced A of dimension 83 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 16200 WUsed= 1351390 WInt= 495920 WEnd= 1267712 Dk804= 29160. Dk1111= 0. Dk1112= 95580. MaxDsk= 13421772800 LAFull= 16200 DskLim= 13421772800. NUsed= 2255100. 2186330. 2073323. 2084382. 2036968. 2005358. In DefCFB: NBatch= 1, ICI= 5, ICA= 18, LFMax= 18 Large arrays: LIAPS= 190440, LIARS= 217350 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4424382433D-02 E2= -0.1354202388D-01 alpha-beta T2 = 0.3643220943D-01 E2= -0.1102444520D+00 beta-beta T2 = 0.4424382433D-02 E2= -0.1354202388D-01 ANorm= 0.1445877570D+01 E2= -0.1373284998D+00 EUMP2= -0.40332487279217D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. 1 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.97D-16 Conv= 1.00D-12. Inverted reduced A of dimension 8 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 896452. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.001244123 2 1 0.000000000 0.000000000 0.003399443 3 1 0.003000807 0.000000000 -0.001547855 4 1 -0.001500404 -0.002598775 -0.001547855 5 1 -0.001500404 0.002598775 -0.001547855 ------------------------------------------------------------------- Cartesian Forces: Max 0.003399443 RMS 0.001775878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003399443 RMS 0.002156467 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.06D+00 RLast= 1.51D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37563 R2 0.00093 0.37638 R3 0.00093 0.00086 0.37638 R4 0.00093 0.00086 0.00086 0.37638 A1 0.00890 0.00883 -0.00877 -0.00877 0.11594 A2 0.00890 -0.00877 0.00883 -0.00877 -0.02360 A3 0.00890 -0.00877 -0.00877 0.00883 -0.02360 A4 -0.00883 0.00869 0.00869 -0.00874 -0.02405 A5 -0.00883 0.00869 -0.00874 0.00869 -0.02405 A6 -0.00883 -0.00874 0.00869 0.00869 -0.02012 A2 A3 A4 A5 A6 A2 0.11594 A3 -0.02360 0.11594 A4 -0.02405 -0.02012 0.11483 A5 -0.02012 -0.02405 -0.02357 0.11483 A6 -0.02405 -0.02405 -0.02357 -0.02357 0.11483 Eigenvalues --- 0.13249 0.13249 0.13385 0.14293 0.14293 Eigenvalues --- 0.37739 0.37805 0.37805 0.378921000.00000 RFO step: Lambda=-4.11193424D-07. Quintic linear search produced a step of 0.13370. Iteration 1 RMS(Cart)= 0.00645863 RMS(Int)= 0.00005730 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00005607 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05131 0.00340 0.00897 -0.00068 0.00829 2.05959 R2 2.05078 0.00334 0.00890 0.00006 0.00896 2.05974 R3 2.05078 0.00334 0.00890 0.00006 0.00896 2.05974 R4 2.05078 0.00334 0.00890 0.00006 0.00896 2.05974 A1 1.90703 0.00049 0.00388 0.00058 0.00440 1.91142 A2 1.90703 0.00049 0.00388 0.00058 0.00440 1.91142 A3 1.90703 0.00049 0.00388 0.00058 0.00440 1.91142 A4 1.91423 -0.00048 -0.00373 -0.00058 -0.00438 1.90984 A5 1.91423 -0.00048 -0.00373 -0.00058 -0.00438 1.90984 A6 1.91423 -0.00048 -0.00373 -0.00058 -0.00438 1.90984 Item Value Threshold Converged? Maximum Force 0.003399 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.013530 0.001800 NO RMS Displacement 0.006460 0.001200 NO Predicted change in Energy=-6.440535D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.020009 2 1 0 0.000000 0.000000 1.109900 3 1 0 1.027347 0.000000 -0.344125 4 1 0 -0.513673 -0.889708 -0.344125 5 1 0 -0.513673 0.889708 -0.344125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 H 1.089970 1.780345 0.000000 4 H 1.089970 1.780345 1.779416 0.000000 5 H 1.089970 1.780345 1.779416 1.779416 0.000000 Stoichiometry CH4 Framework group C3V[C3(CH),3SGV(H)] Deg. of freedom 3 Full point group C3V Omega: Change in point group or standard orientation. Old FWG=C03V [C3(H1C1),3SGV(H1)] New FWG=C03V [C3(C1H1),3SGV(H1)] Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000251 2 1 0 0.000000 0.000000 1.090142 3 1 0 0.000000 1.027347 -0.363883 4 1 0 0.889708 -0.513673 -0.363883 5 1 0 -0.889708 -0.513673 -0.363883 --------------------------------------------------------------------- Rotational constants (GHZ): 158.3714273 158.2474632 158.2474632 Standard basis: 6-31G(d) (6D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 13.4360041463 Hartrees. NAtoms= 5 NActive= 5 NUniq= 3 SFac= 2.08D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 23 RedAO= T NBF= 17 6 NBsUse= 23 1.00D-06 NBFU= 17 6 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A1) (A1) (?A) (?A) (A1) Virtual (A1) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (?A) (?A) (A1) (A1) (?A) (?A) (?A) (?A) (A1) (A1) 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 integrals in memory in canonical form, NReq= 884469. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-07 Density has only Abelian symmetry. SCF Done: E(RHF) = -40.1950626238 A.U. after 12 cycles Convg = 0.1622D-08 -V/T = 2.0012 S**2 = 0.0000 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 9630 words. Estimated scratch disk usage= 826405 words. Actual scratch disk usage= 826405 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 2 ParTrn=T ParDer=T DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4435188615D-02 E2= -0.1353485795D-01 alpha-beta T2 = 0.3664136208D-01 E2= -0.1104198861D+00 beta-beta T2 = 0.4435188615D-02 E2= -0.1353485795D-01 ANorm= 0.1022502684D+01 E2 = -0.1374896020D+00 EUMP2 = -0.40332552225789D+02 G2DrvN: will do 6 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 858694. There are 18 degrees of freedom in the 1st order CPHF. 15 vectors were produced by pass 0. AX will form 15 AO Fock derivatives at one time. 15 vectors were produced by pass 1. 15 vectors were produced by pass 2. 15 vectors were produced by pass 3. 15 vectors were produced by pass 4. 8 vectors were produced by pass 5. Inv2: IOpt= 1 Iter= 1 AM= 1.08D-15 Conv= 1.00D-12. Inverted reduced A of dimension 83 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. MDV= 104857600. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 16200 WUsed= 1349780 WInt= 497968 WEnd= 1267712 Dk804= 29160. Dk1111= 0. Dk1112= 95580. MaxDsk= 13421772800 LAFull= 16200 DskLim= 13421772800. NUsed= 2255538. 2186768. 2073761. 2084820. 2037406. 2005796. In DefCFB: NBatch= 1, ICI= 5, ICA= 18, LFMax= 18 Large arrays: LIAPS= 190440, LIARS= 217350 words. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4435188615D-02 E2= -0.1353485795D-01 alpha-beta T2 = 0.3664136208D-01 E2= -0.1104198861D+00 beta-beta T2 = 0.4435188615D-02 E2= -0.1353485795D-01 ANorm= 0.1446037164D+01 E2= -0.1374896020D+00 EUMP2= -0.40332552225789D+02 DoAtom=TTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. Petite list used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1 JSym2E=1. 1 vectors were produced by pass 0. 1 vectors were produced by pass 1. 1 vectors were produced by pass 2. 1 vectors were produced by pass 3. 1 vectors were produced by pass 4. 1 vectors were produced by pass 5. 1 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.16D-16 Conv= 1.00D-12. Inverted reduced A of dimension 7 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. 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 doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. R2 and R3 integrals will be kept in memory, NReq= 896452. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000001 0.000000000 -0.000288209 2 1 0.000000000 0.000000000 0.000066036 3 1 0.000097047 0.000000000 0.000074058 4 1 -0.000048524 -0.000084045 0.000074058 5 1 -0.000048524 0.000084045 0.000074058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288209 RMS 0.000093856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000105278 RMS 0.000091711 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Trust test= 1.01D+00 RLast= 2.06D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.36660 R2 0.00097 0.36640 R3 0.00097 0.00099 0.36640 R4 0.00097 0.00099 0.00099 0.36640 A1 0.00876 0.00877 -0.00879 -0.00879 0.11487 A2 0.00876 -0.00879 0.00877 -0.00879 -0.02378 A3 0.00876 -0.00879 -0.00879 0.00877 -0.02378 A4 -0.00877 0.00880 0.00880 -0.00879 -0.02368 A5 -0.00877 0.00880 -0.00879 0.00880 -0.02368 A6 -0.00877 -0.00879 0.00880 0.00880 -0.02005 A2 A3 A4 A5 A6 A2 0.11487 A3 -0.02378 0.11487 A4 -0.02368 -0.02005 0.11511 A5 -0.02005 -0.02368 -0.02379 0.11511 A6 -0.02368 -0.02368 -0.02379 -0.02379 0.11511 Eigenvalues --- 0.13221 0.13249 0.13249 0.14241 0.14241 Eigenvalues --- 0.36807 0.36807 0.36822 0.369401000.00000 RFO step: Lambda=-5.45291891D-07. Quintic linear search produced a step of -0.00331. Iteration 1 RMS(Cart)= 0.00059757 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05959 0.00007 -0.00003 0.00032 0.00029 2.05989 R2 2.05974 0.00007 -0.00003 0.00017 0.00014 2.05989 R3 2.05974 0.00007 -0.00003 0.00017 0.00014 2.05989 R4 2.05974 0.00007 -0.00003 0.00017 0.00014 2.05989 A1 1.91142 -0.00011 -0.00001 -0.00077 -0.00079 1.91063 A2 1.91142 -0.00011 -0.00001 -0.00077 -0.00079 1.91063 A3 1.91142 -0.00011 -0.00001 -0.00077 -0.00079 1.91063 A4 1.90984 0.00011 0.00001 0.00078 0.00079 1.91063 A5 1.90984 0.00011 0.00001 0.00078 0.00079 1.91063 A6 1.90984 0.00011 0.00001 0.00078 0.00079 1.91063 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000598 0.001200 YES Predicted change in Energy=-2.731445D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.09 -DE/DX = 0.0001 ! ! R4 R(1,5) 1.09 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 109.5164 -DE/DX = -0.0001 ! ! A2 A(2,1,4) 109.5164 -DE/DX = -0.0001 ! ! A3 A(2,1,5) 109.5164 -DE/DX = -0.0001 ! ! A4 A(3,1,4) 109.426 -DE/DX = 0.0001 ! ! A5 A(3,1,5) 109.426 -DE/DX = 0.0001 ! ! A6 A(4,1,5) 109.426 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.020009 2 1 0 0.000000 0.000000 1.109900 3 1 0 1.027347 0.000000 -0.344125 4 1 0 -0.513673 -0.889708 -0.344125 5 1 0 -0.513673 0.889708 -0.344125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089891 0.000000 3 H 1.089970 1.780345 0.000000 4 H 1.089970 1.780345 1.779416 0.000000 5 H 1.089970 1.780345 1.779416 1.779416 0.000000 Stoichiometry CH4 Framework group C3V[C3(CH),3SGV(H)] Deg. of freedom 3 Full point group C3V Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000251 2 1 0 0.000000 0.000000 1.090142 3 1 0 0.000000 1.027347 -0.363883 4 1 0 0.889708 -0.513673 -0.363883 5 1 0 -0.889708 -0.513673 -0.363883 --------------------------------------------------------------------- Rotational constants (GHZ): 158.3714273 158.2474632 158.2474632 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -11.20803 -0.94199 -0.54475 -0.54446 -0.54446 Alpha virt. eigenvalues -- 0.25582 0.32604 0.32604 0.32611 0.73043 Alpha virt. eigenvalues -- 0.73043 0.73054 1.17860 1.17860 1.17892 Alpha virt. eigenvalues -- 1.24149 1.31258 1.94197 1.94197 2.58241 Alpha virt. eigenvalues -- 2.58276 2.58276 4.60686 Condensed to atoms (all electrons): 1 2 3 4 5 1 C 5.107713 0.387770 0.387751 0.387751 0.387751 2 H 0.387770 0.525033 -0.025856 -0.025856 -0.025856 3 H 0.387751 -0.025856 0.525363 -0.025958 -0.025958 4 H 0.387751 -0.025856 -0.025958 0.525363 -0.025958 5 H 0.387751 -0.025856 -0.025958 -0.025958 0.525363 Mulliken atomic charges: 1 1 C -0.658737 2 H 0.164766 3 H 0.164657 4 H 0.164657 5 H 0.164657 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C -0.025660 2 H 0.006593 3 H 0.006355 4 H 0.006355 5 H 0.006355 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 35.6861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0006 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.3930 YY= -8.3930 ZZ= -8.3884 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0015 YY= -0.0015 ZZ= 0.0031 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.5383 ZZZ= 0.7632 XYY= 0.0000 XXY= -0.5383 XXZ= -0.3823 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3823 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -15.2880 YYYY= -15.2880 ZZZZ= -15.0639 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3171 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0960 XXZZ= -5.3193 YYZZ= -5.3193 XXYZ= 0.3171 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.343600414634D+01 E-N=-1.198419504381D+02 KE= 4.014719028140D+01 Symmetry A' KE= 3.824761893204D+01 Symmetry A" KE= 1.899571349357D+00 Exact polarizability: 12.149 0.000 12.149 0.000 0.000 12.155 Approx polarizability: 9.597 0.000 9.597 0.000 0.000 9.602 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -36.2032 -24.8250 -24.8249 -0.0011 -0.0009 0.0008 Low frequencies --- 1413.0654 1413.0654 1413.9756 Diagonal vibrational polarizability: 0.2666689 0.2666688 0.2643926 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 E E A1 Frequencies -- 1413.0653 1413.0653 1413.9756 Red. masses -- 1.1780 1.1780 1.1779 Frc consts -- 1.3859 1.3859 1.3875 IR Inten -- 16.0567 16.0567 15.9385 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.12 2 1 -0.60 0.00 0.00 0.00 -0.60 0.00 0.00 0.00 0.10 3 1 -0.60 0.00 0.00 0.00 0.02 -0.22 0.00 -0.22 -0.53 4 1 -0.14 -0.27 -0.19 -0.27 -0.45 0.11 -0.19 0.11 -0.53 5 1 -0.14 0.27 0.19 0.27 -0.45 0.11 0.19 0.11 -0.53 4 5 6 E E A1 Frequencies -- 1624.6815 1624.6815 3112.1343 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.5674 1.5674 5.7511 IR Inten -- 0.0000 0.0000 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.50 0.00 0.00 0.00 0.50 0.00 0.00 0.00 0.50 3 1 -0.50 0.00 0.00 0.00 0.17 0.47 0.00 0.47 -0.17 4 1 0.00 -0.29 0.41 -0.29 -0.33 -0.24 0.41 -0.24 -0.17 5 1 0.00 0.29 -0.41 0.29 -0.33 -0.24 -0.41 -0.24 -0.17 7 8 9 E E A1 Frequencies -- 3249.0202 3249.0202 3250.0431 Red. masses -- 1.1025 1.1025 1.1026 Frc consts -- 6.8568 6.8568 6.8621 IR Inten -- 19.7167 19.7167 19.5692 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.00 0.09 0.00 0.00 0.00 0.00 -0.09 2 1 0.00 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.86 3 1 0.00 -0.76 0.28 0.02 0.00 0.00 0.00 -0.28 0.08 4 1 0.34 -0.18 -0.14 -0.57 0.34 0.24 -0.24 0.14 0.08 5 1 -0.34 -0.18 -0.14 -0.57 -0.34 -0.24 0.24 0.14 0.08 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 16.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 11.39562 11.40455 11.40455 X 0.00000 -0.66725 0.74484 Y 0.00000 0.74484 0.66725 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 7.60062 7.59467 7.59467 Rotational constants (GHZ): 158.37143 158.24746 158.24746 Zero-point vibrational energy 121718.2 (Joules/Mol) 29.09134 (Kcal/Mol) Vibrational temperatures: 2033.08 2033.08 2034.39 2337.55 2337.55 (Kelvin) 4477.66 4674.61 4674.61 4676.08 Zero-point correction= 0.046360 (Hartree/Particle) Thermal correction to Energy= 0.049220 Thermal correction to Enthalpy= 0.050164 Thermal correction to Gibbs Free Energy= 0.027737 Sum of electronic and zero-point Energies= -40.286192 Sum of electronic and thermal Energies= -40.283333 Sum of electronic and thermal Enthalpies= -40.282389 Sum of electronic and thermal Free Energies= -40.304815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 30.886 6.361 47.200 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.261 Rotational 0.889 2.981 12.874 Vibrational 29.108 0.400 0.065 Q Log10(Q) Ln(Q) Total Bot 0.174490D-12 -12.758229 -29.376908 Total V=0 0.367998D+09 8.565845 19.723588 Vib (Bot) 0.476091D-21 -21.322310 -49.096432 Vib (V=0) 0.100407D+01 0.001765 0.004064 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.252295D+07 6.401908 14.740939 Rotational 0.145269D+03 2.162172 4.978586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000001 0.000000000 -0.000288209 2 1 0.000000000 0.000000000 0.000066036 3 1 0.000097047 0.000000000 0.000074058 4 1 -0.000048524 -0.000084045 0.000074058 5 1 -0.000048524 0.000084045 0.000074058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000288209 RMS 0.000093856 1\1\GINC-CLARK\Freq\RMP2-FC\6-31G(d)\C1H4\RGLASER\25-Aug-2006\0\\# opt =calcall mp2/6-31g(d)\\Methane\\0,1\C,0.,0.,0.0200091657\H,0.,0.,1.109 8998869\H,1.0273465905,0.,-0.3441247362\H,-0.5136732953,-0.8897082459, -0.3441247362\H,-0.5136732953,0.8897082459,-0.3441247362\\Version=IA64 L-G03RevD.01\State=1-A1\HF=-40.1950626\MP2=-40.3325522\RMSD=1.622e-09\ RMSF=9.386e-05\ZeroPoint=0.04636\Thermal=0.0492195\Dipole=0.,0.,-0.000 3209\DipoleDeriv=-0.0257515,0.,0.,0.,-0.0257515,0.,0.,0.,-0.0254761,0. 074156,0.,0.,0.,0.074156,0.,0.,0.,-0.1285316,-0.1065109,0.,0.0638406,0 .,0.0742412,0.,0.0639949,0.,0.0513359,0.0290532,-0.078268,-0.0319203,- 0.078268,-0.0613229,-0.0552876,-0.0319975,-0.0554212,0.0513359,0.02905 32,0.078268,-0.0319203,0.078268,-0.0613229,0.0552876,-0.0319975,0.0554 212,0.0513359\Polar=12.1491814,0.,12.1491814,0.,0.,12.1547222\PG=C03V [C3(C1H1),3SGV(H1)]\NImag=0\\0.59232150,0.,0.59232150,0.,0.,0.59332839 ,-0.05156171,0.,0.,0.04898491,0.,-0.05156171,0.,0.,0.04898491,0.,0.,-0 .34154395,0.,0.,0.36660247,-0.30896621,0.,0.09118307,0.00302733,0.,-0. 00192802,0.33102787,0.,-0.05154031,0.,0.,-0.00130946,0.,0.,0.04901954, 0.09121221,0.,-0.08392815,0.03405851,0.,-0.00835284,-0.09987672,0.,0.0 8441571,-0.11589679,-0.11146868,-0.04559154,-0.00022526,0.00187789,0.0 0096401,-0.01254449,-0.02722462,-0.01269700,0.11952163,-0.11146868,-0. 24460974,-0.07896686,0.00187789,0.00194313,0.00166971,0.00217984,0.001 91511,0.00119820,0.12211319,0.26052579,-0.04560610,-0.07899209,-0.0839 2815,-0.01702925,-0.02949553,-0.00835284,0.00531083,0.01159502,0.00393 264,0.04993836,0.08649577,0.08441571,-0.11589679,0.11146868,-0.0455915 4,-0.00022526,-0.00187789,0.00096401,-0.01254449,0.02722462,-0.0126970 0,0.00914492,-0.01470223,0.00738617,0.11952163,0.11146868,-0.24460974, 0.07896686,-0.00187789,0.00194313,-0.00166971,-0.00217984,0.00191511,- 0.00119820,0.01470223,-0.01977430,0.01039683,-0.12211319,0.26052579,-0 .04560610,0.07899209,-0.08392815,-0.01702925,0.02949553,-0.00835284,0. 00531083,-0.01159502,0.00393264,0.00738617,-0.01039683,0.00393264,0.04 993836,-0.08649577,0.08441571\\0.,0.,0.00028821,0.,0.,-0.00006604,-0.0 0009705,0.,-0.00007406,0.00004852,0.00008405,-0.00007406,0.00004852,-0 .00008405,-0.00007406\\\@ A MATHEMATICIAN IS A MACHINE FOR TURNING COFFEE INTO THEOREMS. -- QUOTED BY PAUL ERDOS Job cpu time: 0 days 0 hours 0 minutes 17.3 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Aug 25 10:18:21 2006.