Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 540. 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 09-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3 Comp labs\Npa_NH2BH2_Opt.chk Default route: MaxDisk=10GB ---------------------------------------- # 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=15,26=3/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- NPA_NH2BH2_Opt -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0.06871 -0.68085 0. H -0.49489 -0.99995 0.79411 H -0.49489 -0.99995 -0.79411 B 0.06871 0.78941 0. H -0.94753 1.43979 0. H 1.1128 1.37901 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0247 estimate D2E/DX2 ! ! R2 R(1,3) 1.0247 estimate D2E/DX2 ! ! R3 R(1,4) 1.4703 estimate D2E/DX2 ! ! R4 R(4,5) 1.2065 estimate D2E/DX2 ! ! R5 R(4,6) 1.1991 estimate D2E/DX2 ! ! A1 A(2,1,3) 101.5997 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.1433 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.1433 estimate D2E/DX2 ! ! A4 A(1,4,5) 122.6187 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.4531 estimate D2E/DX2 ! ! A6 A(5,4,6) 117.9282 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -54.6357 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 125.3643 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 54.6357 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -125.3643 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.068709 -0.680852 0.000000 2 1 0 -0.494889 -0.999948 0.794107 3 1 0 -0.494889 -0.999948 -0.794107 4 5 0 0.068709 0.789413 0.000000 5 1 0 -0.947527 1.439791 0.000000 6 1 0 1.112802 1.379005 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024730 0.000000 3 H 1.024730 1.588214 0.000000 4 B 1.470265 2.037170 2.037170 0.000000 5 H 2.351566 2.605343 2.605343 1.206535 0.000000 6 H 2.309359 2.979042 2.979042 1.199062 2.061225 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 7 0 0.068709 -0.680852 0.000000 2 1 0 -0.494889 -0.999948 0.794107 3 1 0 -0.494889 -0.999948 -0.794107 4 5 0 0.068709 0.789413 0.000000 5 1 0 -0.947527 1.439791 0.000000 6 1 0 1.112802 1.379005 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4453839 24.3930099 22.8568541 Standard basis: 6-31G(d,p) (6D, 7F) There are 35 symmetry adapted cartesian basis functions of A' symmetry. There are 15 symmetry adapted cartesian basis functions of A" symmetry. There are 35 symmetry adapted basis functions of A' symmetry. There are 15 symmetry adapted basis functions of A" symmetry. 50 basis functions, 84 primitive gaussians, 50 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.3547273400 Hartrees. NAtoms= 6 NActive= 6 NUniq= 5 SFac= 1.44D+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= 50 RedAO= T EigKep= 1.98D-02 NBF= 35 15 NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 35 15 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=1712458. 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) = -81.9967589820 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') Virtual (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.30727 -6.77749 -0.85456 -0.50201 -0.46712 Alpha occ. eigenvalues -- -0.39790 -0.35356 -0.23930 Alpha virt. eigenvalues -- -0.04522 0.07938 0.14791 0.17815 0.21930 Alpha virt. eigenvalues -- 0.24943 0.42198 0.45682 0.45709 0.52623 Alpha virt. eigenvalues -- 0.72004 0.72582 0.85851 0.89105 0.89926 Alpha virt. eigenvalues -- 0.91066 0.92913 1.15818 1.23720 1.23802 Alpha virt. eigenvalues -- 1.47470 1.60546 1.63599 1.77283 1.78089 Alpha virt. eigenvalues -- 1.93715 2.21559 2.25413 2.30465 2.35665 Alpha virt. eigenvalues -- 2.42638 2.45621 2.61614 2.68589 2.70731 Alpha virt. eigenvalues -- 2.88409 3.09799 3.22485 3.29433 3.43353 Alpha virt. eigenvalues -- 3.54560 4.01557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.610090 0.325427 0.325427 0.442909 -0.047372 -0.042035 2 H 0.325427 0.484082 -0.023462 -0.028733 -0.003125 0.004205 3 H 0.325427 -0.023462 0.484082 -0.028733 -0.003125 0.004205 4 B 0.442909 -0.028733 -0.028733 3.586995 0.364752 0.386707 5 H -0.047372 -0.003125 -0.003125 0.364752 0.827432 -0.059486 6 H -0.042035 0.004205 0.004205 0.386707 -0.059486 0.772198 Mulliken charges: 1 1 N -0.614446 2 H 0.241607 3 H 0.241607 4 B 0.276103 5 H -0.079076 6 H -0.065794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.131233 4 B 0.131233 Electronic spatial extent (au): = 89.2582 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5775 Y= -0.4240 Z= 0.0000 Tot= 1.6334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3122 YY= -15.2669 ZZ= -11.2846 XY= 2.1613 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3577 YY= -1.3123 ZZ= 2.6700 XY= 2.1613 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.7251 YYY= -8.8323 ZZZ= 0.0000 XYY= -2.3864 XXY= -3.0585 XXZ= 0.0000 XZZ= -1.1351 YZZ= -2.5777 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -31.5542 YYYY= -87.0112 ZZZZ= -14.6650 XXXY= -1.0479 XXXZ= 0.0000 YYYX= 0.6015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -20.3765 XXZZ= -7.5319 YYZZ= -14.3843 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.4845 N-N= 3.135472734005D+01 E-N=-2.528586331274D+02 KE= 8.121440977325D+01 Symmetry A' KE= 7.868655262907D+01 Symmetry A" KE= 2.527857144180D+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 7 0.000052371 -0.000224865 0.000000000 2 1 -0.000009928 0.000053285 0.000054375 3 1 -0.000009928 0.000053285 -0.000054375 4 5 -0.000023678 0.000178808 0.000000000 5 1 0.000015422 -0.000055490 0.000000000 6 1 -0.000024259 -0.000005022 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224865 RMS 0.000075115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116051 RMS 0.000057368 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.43592 R2 0.00000 0.43592 R3 0.00000 0.00000 0.35709 R4 0.00000 0.00000 0.00000 0.24194 R5 0.00000 0.00000 0.00000 0.00000 0.24734 A1 0.00000 0.00000 0.00000 0.00000 0.00000 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 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 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 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.01292 D2 0.00000 0.00000 0.01292 D3 0.00000 0.00000 0.00000 0.01292 D4 0.00000 0.00000 0.00000 0.00000 0.01292 ITU= 0 Eigenvalues --- 0.01292 0.01292 0.06646 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.24194 0.24734 0.35709 Eigenvalues --- 0.43592 0.43592 RFO step: Lambda=-2.54439538D-07 EMin= 1.29160963D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042339 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.86D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93646 0.00003 0.00000 0.00008 0.00008 1.93653 R2 1.93646 0.00003 0.00000 0.00008 0.00008 1.93653 R3 2.77840 0.00012 0.00000 0.00032 0.00032 2.77872 R4 2.28002 -0.00005 0.00000 -0.00019 -0.00019 2.27983 R5 2.26590 -0.00002 0.00000 -0.00009 -0.00009 2.26581 A1 1.77325 0.00007 0.00000 0.00029 0.00029 1.77354 A2 1.88746 -0.00011 0.00000 -0.00071 -0.00071 1.88675 A3 1.88746 -0.00011 0.00000 -0.00071 -0.00071 1.88675 A4 2.14010 -0.00005 0.00000 -0.00032 -0.00032 2.13978 A5 2.08485 0.00003 0.00000 0.00017 0.00017 2.08502 A6 2.05823 0.00002 0.00000 0.00015 0.00015 2.05839 D1 -0.95357 0.00001 0.00000 0.00016 0.00016 -0.95341 D2 2.18802 0.00001 0.00000 0.00016 0.00016 2.18818 D3 0.95357 -0.00001 0.00000 -0.00016 -0.00016 0.95341 D4 -2.18802 -0.00001 0.00000 -0.00016 -0.00016 -2.18818 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000948 0.001800 YES RMS Displacement 0.000423 0.001200 YES Predicted change in Energy=-1.272060D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0247 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0247 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4703 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.2065 -DE/DX = 0.0 ! ! R5 R(4,6) 1.1991 -DE/DX = 0.0 ! ! A1 A(2,1,3) 101.5997 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 108.1433 -DE/DX = -0.0001 ! ! A3 A(3,1,4) 108.1433 -DE/DX = -0.0001 ! ! A4 A(1,4,5) 122.6187 -DE/DX = -0.0001 ! ! A5 A(1,4,6) 119.4531 -DE/DX = 0.0 ! ! A6 A(5,4,6) 117.9282 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -54.6357 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 125.3643 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 54.6357 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -125.3643 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.068709 -0.680852 0.000000 2 1 0 -0.494889 -0.999948 0.794107 3 1 0 -0.494889 -0.999948 -0.794107 4 5 0 0.068709 0.789413 0.000000 5 1 0 -0.947527 1.439791 0.000000 6 1 0 1.112802 1.379005 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.024730 0.000000 3 H 1.024730 1.588214 0.000000 4 B 1.470265 2.037170 2.037170 0.000000 5 H 2.351566 2.605343 2.605343 1.206535 0.000000 6 H 2.309359 2.979042 2.979042 1.199062 2.061225 6 6 H 0.000000 Stoichiometry BH4N Framework group CS[SG(BH2N),X(H2)] Deg. of freedom 8 Full point group CS NOp 2 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 7 0 0.068709 -0.680852 0.000000 2 1 0 -0.494889 -0.999948 0.794107 3 1 0 -0.494889 -0.999948 -0.794107 4 5 0 0.068709 0.789413 0.000000 5 1 0 -0.947527 1.439791 0.000000 6 1 0 1.112802 1.379005 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 128.4453839 24.3930099 22.8568541 1|1| IMPERIAL COLLEGE-CHWS-LAP45|FOpt|RB3LYP|6-31G(d,p)|B1H4N1|NPA11|0 9-Oct-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||NPA_NH2BH2_Opt ||0,1|N,0.068709,-0.680852,0.|H,-0.494889,-0.999948,0.794107|H,-0.4948 89,-0.999948,-0.794107|B,0.068709,0.789413,0.|H,-0.947527,1.439791,0.| H,1.112802,1.379005,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-81.996 759|RMSD=3.432e-009|RMSF=7.511e-005|Dipole=-0.6206172,-0.1667999,0.|Qu adrupole=-1.009386,-0.9756593,1.9850453,1.6068947,0.,0.|PG=CS [SG(B1H2 N1),X(H2)]||@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Oct 09 17:47:56 2013.