Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5088. 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. 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 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: EM64W-G09RevD.01 13-Apr-2013 29-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA H2 OPTIMISATION.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.01327 -1.41593 0. H -1.12832 -1.43805 0. Add virtual bond connecting atoms H2 and H1 Dist= 1.67D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.8852 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1 0 -2.013274 -1.415929 0.000000 2 1 0 -1.128319 -1.438053 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.442616 2 1 0 0.000000 0.000000 -0.442616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1279.8161849 1279.8161849 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 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 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.5977834757 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.74D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=883547. 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) = -1.16817394594 A.U. after 5 cycles NFock= 5 Conv=0.93D-08 -V/T= 2.1329 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.40447 Alpha virt. eigenvalues -- 0.06024 0.62865 0.93764 1.70583 1.70583 Alpha virt. eigenvalues -- 2.11113 2.46390 2.46390 3.64635 Condensed to atoms (all electrons): 1 2 1 H 0.614323 0.385677 2 H 0.385677 0.614323 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.7962 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= -2.2002 YY= -2.2002 ZZ= -1.5138 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2288 YY= -0.2288 ZZ= 0.4576 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= -2.1396 YYYY= -2.1396 ZZZZ= -3.5348 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.7132 XXZZ= -0.9732 YYZZ= -0.9732 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.977834756923D-01 E-N=-3.361648961652D+00 KE= 1.031090949010D+00 Symmetry AG KE= 1.031090949010D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 1.411851001348D-34 Symmetry B3G KE= 1.381682473394D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 1.763174302423D-32 Symmetry B2U KE= 5.207682922634D-35 Symmetry B3U KE= 5.247832929271D-35 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 1 0.066732471 -0.001668312 0.000000000 2 1 -0.066732471 0.001668312 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.066732471 RMS 0.038540048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066753322 RMS 0.066753322 Search for a local minimum. Step number 1 out of a maximum of 20 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 R1 0.24620 ITU= 0 Eigenvalues --- 0.24620 RFO step: Lambda=-1.69343716D-02 EMin= 2.46199450D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14142136 RMS(Int)= 0.05368583 Iteration 2 RMS(Cart)= 0.03796161 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.76D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.67285 -0.06675 0.00000 -0.25369 -0.25369 1.41916 Item Value Threshold Converged? Maximum Force 0.066753 0.000450 NO RMS Force 0.066753 0.000300 NO Maximum Displacement 0.126803 0.001800 NO RMS Displacement 0.179383 0.001200 NO Predicted change in Energy=-9.012104D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.946173 -1.417607 0.000000 2 1 0 -1.195420 -1.436376 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.375494 2 1 0 0.000000 0.000000 -0.375494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1778.2656789 1778.2656789 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 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 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7046418450 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.39D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA H2 OPTIMISATION.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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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=883547. 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) = -1.17849455352 A.U. after 6 cycles NFock= 6 Conv=0.66D-09 -V/T= 2.0381 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 1 0.005734910 -0.000143373 0.000000000 2 1 -0.005734910 0.000143373 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005734910 RMS 0.003312086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005736702 RMS 0.005736702 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.03D-02 DEPred=-9.01D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6106D-01 Trust test= 1.15D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.24052 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.24052 RFO step: Lambda= 0.00000000D+00 EMin= 2.40520412D-01 Quartic linear search produced a step of 0.06259. Iteration 1 RMS(Cart)= 0.01122677 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.08D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.41916 -0.00574 -0.01588 0.00000 -0.01588 1.40328 Item Value Threshold Converged? Maximum Force 0.005737 0.000450 NO RMS Force 0.005737 0.000300 NO Maximum Displacement 0.007936 0.001800 NO RMS Displacement 0.011227 0.001200 NO Predicted change in Energy=-6.076661D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.941973 -1.417712 0.000000 2 1 0 -1.199620 -1.436271 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371293 2 1 0 0.000000 0.000000 -0.371293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1818.7326626 1818.7326626 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 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 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7126143113 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA H2 OPTIMISATION.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 (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=883547. 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) = -1.17853932804 A.U. after 4 cycles NFock= 4 Conv=0.92D-10 -V/T= 2.0312 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 1 -0.000149338 0.000003733 0.000000000 2 1 0.000149338 -0.000003733 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149338 RMS 0.000086247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000149385 RMS 0.000149385 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -4.48D-05 DEPred=-6.08D-05 R= 7.37D-01 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7631D-02 Trust test= 7.37D-01 RLast= 1.59D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.37073 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.37073 RFO step: Lambda= 0.00000000D+00 EMin= 3.70729291D-01 Quartic linear search produced a step of -0.02473. Iteration 1 RMS(Cart)= 0.00027760 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.05D-20 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40328 0.00015 0.00039 0.00000 0.00039 1.40368 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-3.007729D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7426 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.941973 -1.417712 0.000000 2 1 0 -1.199620 -1.436271 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371293 2 1 0 0.000000 0.000000 -0.371293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1818.7326626 1818.7326626 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43162 Alpha virt. eigenvalues -- 0.10103 0.57693 1.03626 1.67469 1.67469 Alpha virt. eigenvalues -- 2.37927 2.61590 2.61590 4.15388 Condensed to atoms (all electrons): 1 2 1 H 0.588981 0.411019 2 H 0.411019 0.588981 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1222 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= -2.0288 YY= -2.0288 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1737 YY= -0.1737 ZZ= 0.3475 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= -1.8755 YYYY= -1.8755 ZZZZ= -2.7669 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6252 XXZZ= -0.7885 YYZZ= -0.7885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.126143113237D-01 E-N=-3.645914109035D+00 KE= 1.142902860839D+00 Symmetry AG KE= 1.142902860839D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.278995838139D-34 Symmetry B3G KE= 2.092982693084D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 5.238987874113D-32 Symmetry B2U KE= 7.179231471265D-35 Symmetry B3U KE= 6.545782743509D-35 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RB3LYP|6-31G(d,p)|H2|JS5315|29-Feb -2016|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||Title Card Required||0,1|H,-1.9419733233,-1.4177116852,0.|H, -1.1996195567,-1.4362705348,0.||Version=EM64W-G09RevD.01|State=1-SGG|H F=-1.1785393|RMSD=9.180e-011|RMSF=8.625e-005|Dipole=0.,0.,0.|Quadrupol e=0.2581139,-0.1289359,-0.129178,-0.0096823,0.,0.|PG=D*H [C*(H1.H1)]|| @ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 29 17:19:04 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA H2 OPTIMISATION.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.9419733233,-1.4177116852,0. H,0,-1.1996195567,-1.4362705348,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7426 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 1 0 -1.941973 -1.417712 0.000000 2 1 0 -1.199620 -1.436271 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 0.000000 0.371293 2 1 0 0.000000 0.000000 -0.371293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1818.7326626 1818.7326626 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 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 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 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 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7126143113 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\js5315\Desktop\1styearlab\JSHIMADA H2 OPTIMISATION.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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=883547. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -1.17853932804 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0312 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=860931. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.62D+00 1.90D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 4.64D-02 2.14D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.14D-06 1.07D-03. InvSVY: IOpt=1 It= 1 EMax= 1.63D-17 Solved reduced A of dimension 9 with 6 vectors. Isotropic polarizability for W= 0.000000 2.51 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 (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43162 Alpha virt. eigenvalues -- 0.10103 0.57693 1.03626 1.67469 1.67469 Alpha virt. eigenvalues -- 2.37927 2.61590 2.61590 4.15388 Condensed to atoms (all electrons): 1 2 1 H 0.588981 0.411019 2 H 0.411019 0.588981 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1222 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= -2.0288 YY= -2.0288 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1737 YY= -0.1737 ZZ= 0.3475 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= -1.8755 YYYY= -1.8755 ZZZZ= -2.7669 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6252 XXZZ= -0.7885 YYZZ= -0.7885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.126143113237D-01 E-N=-3.645914109035D+00 KE= 1.142902860839D+00 Symmetry AG KE= 1.142902860839D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.263215731190D-34 Symmetry B3G KE= 3.754820879570D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 5.459768389120D-32 Symmetry B2U KE= 7.210460276578D-35 Symmetry B3U KE= 6.522744061216D-35 Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.363 Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.760 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 --- -74.7154 -74.7154 0.0001 0.0001 0.0001 4468.6496 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 4468.6496 Red. masses -- 1.0078 Frc consts -- 11.8574 IR Inten -- 0.0000 Atom AN X Y Z 1 1 0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 0.99231 0.99231 X 0.00000 0.99930 -0.03736 Y 0.00000 0.03736 0.99930 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 87.28530 Rotational constant (GHZ): 1818.732663 Zero-point vibrational energy 26728.5 (Joules/Mol) 6.38826 (Kcal/Mol) Vibrational temperatures: 6429.38 (Kelvin) Zero-point correction= 0.010180 (Hartree/Particle) Thermal correction to Energy= 0.012541 Thermal correction to Enthalpy= 0.013485 Thermal correction to Gibbs Free Energy= -0.001306 Sum of electronic and zero-point Energies= -1.168359 Sum of electronic and thermal Energies= -1.165999 Sum of electronic and thermal Enthalpies= -1.165054 Sum of electronic and thermal Free Energies= -1.179846 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.869 4.968 31.131 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.051 Vibrational 6.388 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.398955D+01 0.600924 1.383678 Total V=0 0.192106D+06 5.283542 12.165804 Vib (Bot) 0.207674D-04 -4.682618 -10.782127 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112481D+06 5.051078 11.630537 Rotational 0.170791D+01 0.232464 0.535268 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000149338 0.000003733 0.000000000 2 1 0.000149338 -0.000003733 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149338 RMS 0.000086247 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000149385 RMS 0.000149385 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 R1 0.38080 ITU= 0 Eigenvalues --- 0.38080 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027739 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.57D-20 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40328 0.00015 0.00000 0.00039 0.00039 1.40368 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.000196 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-2.930107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7426 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RB3LYP|6-31G(d,p)|H2|JS5315|29-Feb -2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G( d,p) Freq||Title Card Required||0,1|H,-1.9419733233,-1.4177116852,0.|H ,-1.1996195567,-1.4362705348,0.||Version=EM64W-G09RevD.01|State=1-SGG| HF=-1.1785393|RMSD=0.000e+000|RMSF=8.625e-005|ZeroPoint=0.0101803|Ther mal=0.0125408|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.|Polar=6.359029,-0.1444283,0.5855076,0.,0.,0. 5818969|PG=D*H [C*(H1.H1)]|NImag=0||0.38056406,-0.00951677,0.00013146, 0.,0.,-0.00010646,-0.38056406,0.00951677,0.,0.38056406,0.00951677,-0.0 0013146,0.,-0.00951677,0.00013146,0.,0.,0.00010646,0.,0.,-0.00010646|| 0.00014934,-0.00000373,0.,-0.00014934,0.00000373,0.|||@ AS FAR AS THE LAWS OF MATHEMATICS REFER TO REALITY, THEY ARE NOT CERTAIN; AND AS FAR AS THEY ARE CERTAIN, THEY DO NOT REFER TO REALITY. -- ALBERT EINSTEIN 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 Mon Feb 29 17:19:10 2016.