Entering Link 1 = C:\G09W\l1.exe PID= 3988. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 08-Mar-2013 ****************************************** %chk=G:\computational labs\module 3\diels alder\rl_ethyleneopt2.chk -------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity -------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ ethylene opt ------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.65756 0. 0. C -0.65756 0. 0. H 1.22484 0.91155 0. H 1.22484 -0.91155 0. H -1.22484 -0.91155 0. H -1.22484 0.91155 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3151 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.0737 estimate D2E/DX2 ! ! R4 R(2,5) 1.0737 estimate D2E/DX2 ! ! R5 R(2,6) 1.0737 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.8947 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8947 estimate D2E/DX2 ! ! A3 A(3,1,4) 116.2105 estimate D2E/DX2 ! ! A4 A(1,2,5) 121.8947 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.8947 estimate D2E/DX2 ! ! A6 A(5,2,6) 116.2105 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 180.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 0.0 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.657560 0.000000 0.000000 2 6 0 -0.657560 0.000000 0.000000 3 1 0 1.224836 0.911553 0.000000 4 1 0 1.224836 -0.911553 0.000000 5 1 0 -1.224836 -0.911553 0.000000 6 1 0 -1.224836 0.911553 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.315120 0.000000 3 H 1.073653 2.091493 0.000000 4 H 1.073653 2.091493 1.823106 0.000000 5 H 2.091493 1.073653 3.053621 2.449671 0.000000 6 H 2.091493 1.073653 2.449671 3.053621 1.823106 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 6 0 0.000000 0.000000 -0.657560 3 1 0 0.000000 0.911553 1.224836 4 1 0 0.000000 -0.911553 1.224836 5 1 0 0.000000 -0.911553 -1.224836 6 1 0 0.000000 0.911553 -1.224836 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718719 30.7687137 25.5566972 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7461605810 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 NBFU= 10 1 3 5 1 10 5 3 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state of the initial guess is 1-AG. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1206681. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5866265932 A.U. after 9 cycles Convg = 0.6068D-08 -V/T = 2.0089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.17894 -10.17793 -0.75965 -0.57979 -0.46906 Alpha occ. eigenvalues -- -0.41919 -0.35365 -0.26893 Alpha virt. eigenvalues -- 0.02240 0.12594 0.14429 0.16365 0.24772 Alpha virt. eigenvalues -- 0.33707 0.47559 0.54691 0.56850 0.64009 Alpha virt. eigenvalues -- 0.65515 0.71099 0.85243 0.88332 0.94540 Alpha virt. eigenvalues -- 0.95404 1.11382 1.22644 1.46790 1.53893 Alpha virt. eigenvalues -- 1.83774 1.89630 2.01149 2.10412 2.31018 Alpha virt. eigenvalues -- 2.40226 2.72210 2.73506 4.10927 4.25081 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.899973 0.697581 0.379767 0.379767 -0.036050 -0.036050 2 C 0.697581 4.899973 -0.036050 -0.036050 0.379767 0.379767 3 H 0.379767 -0.036050 0.563045 -0.045257 0.005644 -0.009645 4 H 0.379767 -0.036050 -0.045257 0.563045 -0.009645 0.005644 5 H -0.036050 0.379767 0.005644 -0.009645 0.563045 -0.045257 6 H -0.036050 0.379767 -0.009645 0.005644 -0.045257 0.563045 Mulliken atomic charges: 1 1 C -0.284989 2 C -0.284989 3 H 0.142494 4 H 0.142494 5 H 0.142494 6 H 0.142494 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 80.8382 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= -14.9225 YY= -12.1026 ZZ= -11.9950 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9158 YY= 0.9041 ZZ= 1.0117 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= -15.3945 YYYY= -25.6741 ZZZZ= -65.1637 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.3749 XXZZ= -14.2232 YYZZ= -13.0930 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374616058100D+01 E-N=-2.489697599335D+02 KE= 7.789403083388D+01 Symmetry AG KE= 3.744169601778D+01 Symmetry B1G KE= 3.140748903110D-34 Symmetry B2G KE= 1.727193719326D-32 Symmetry B3G KE= 2.120531466671D+00 Symmetry AU KE= 3.597361691757D-34 Symmetry B1U KE= 3.434149339819D+01 Symmetry B2U KE= 1.897623438093D+00 Symmetry B3U KE= 2.092686513156D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010075014 0.000000000 0.000000000 2 6 -0.010075014 0.000000000 0.000000000 3 1 0.005474654 0.008510460 0.000000000 4 1 0.005474654 -0.008510460 0.000000000 5 1 -0.005474654 -0.008510460 0.000000000 6 1 -0.005474654 0.008510460 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010075014 RMS 0.005833861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.021024323 RMS 0.007535053 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.63163 R2 0.00000 0.36772 R3 0.00000 0.00000 0.36772 R4 0.00000 0.00000 0.00000 0.36772 R5 0.00000 0.00000 0.00000 0.00000 0.36772 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 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 0 Eigenvalues --- 0.03212 0.03212 0.03212 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.36772 0.36772 0.36772 Eigenvalues --- 0.36772 0.63163 RFO step: Lambda=-1.80678056D-03 EMin= 3.21155197D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02117151 RMS(Int)= 0.00000754 Iteration 2 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.19D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48522 0.02102 0.00000 0.03319 0.03319 2.51841 R2 2.02891 0.01012 0.00000 0.02738 0.02738 2.05629 R3 2.02891 0.01012 0.00000 0.02738 0.02738 2.05629 R4 2.02891 0.01012 0.00000 0.02738 0.02738 2.05629 R5 2.02891 0.01012 0.00000 0.02738 0.02738 2.05629 A1 2.12746 0.00010 0.00000 0.00063 0.00063 2.12810 A2 2.12746 0.00010 0.00000 0.00063 0.00063 2.12810 A3 2.02826 -0.00020 0.00000 -0.00127 -0.00127 2.02699 A4 2.12746 0.00010 0.00000 0.00063 0.00063 2.12810 A5 2.12746 0.00010 0.00000 0.00063 0.00063 2.12810 A6 2.02826 -0.00020 0.00000 -0.00127 -0.00127 2.02699 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.021024 0.000450 NO RMS Force 0.007535 0.000300 NO Maximum Displacement 0.032168 0.001800 NO RMS Displacement 0.021175 0.001200 NO Predicted change in Energy=-9.070990D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666342 0.000000 0.000000 2 6 0 -0.666342 0.000000 0.000000 3 1 0 1.241858 0.923491 0.000000 4 1 0 1.241858 -0.923491 0.000000 5 1 0 -1.241858 -0.923491 0.000000 6 1 0 -1.241858 0.923491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.332684 0.000000 3 H 1.088142 2.119920 0.000000 4 H 1.088142 2.119920 1.846981 0.000000 5 H 2.119920 1.088142 3.095187 2.483716 0.000000 6 H 2.119920 1.088142 2.483716 3.095187 1.846981 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.666342 2 6 0 0.000000 0.000000 -0.666342 3 1 0 0.000000 0.923491 1.241858 4 1 0 0.000000 -0.923491 1.241858 5 1 0 0.000000 -0.923491 -1.241858 6 1 0 0.000000 0.923491 -1.241858 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9965531 29.9512272 24.8815055 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.2982277162 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 NBFU= 10 1 3 5 1 10 5 3 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B1U) (B3G) (AG) (B1U) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1206681. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -78.5874522581 A.U. after 9 cycles Convg = 0.6783D-09 -V/T = 2.0106 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001436542 0.000000000 0.000000000 2 6 0.001436542 0.000000000 0.000000000 3 1 -0.000438422 -0.000259559 0.000000000 4 1 -0.000438422 0.000259559 0.000000000 5 1 0.000438422 0.000259559 0.000000000 6 1 0.000438422 -0.000259559 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001436542 RMS 0.000535706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002313386 RMS 0.000657287 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.26D-04 DEPred=-9.07D-04 R= 9.10D-01 SS= 1.41D+00 RLast= 6.41D-02 DXNew= 5.0454D-01 1.9222D-01 Trust test= 9.10D-01 RLast= 6.41D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.66895 R2 0.01022 0.36914 R3 0.01022 0.00142 0.36914 R4 0.01022 0.00142 0.00142 0.36914 R5 0.01022 0.00142 0.00142 0.00142 0.36914 A1 0.00200 0.00087 0.00087 0.00087 0.00087 A2 0.00200 0.00087 0.00087 0.00087 0.00087 A3 -0.00400 -0.00174 -0.00174 -0.00174 -0.00174 A4 0.00200 0.00087 0.00087 0.00087 0.00087 A5 0.00200 0.00087 0.00087 0.00087 0.00087 A6 -0.00400 -0.00174 -0.00174 -0.00174 -0.00174 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 0.16003 A2 0.00003 0.16003 A3 -0.00006 -0.00006 0.16012 A4 0.00003 0.00003 -0.00006 0.16003 A5 0.00003 0.00003 -0.00006 0.00003 0.16003 A6 -0.00006 -0.00006 0.00012 -0.00006 -0.00006 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 0.16012 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03212 0.03212 0.03212 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.36772 0.36772 0.36772 Eigenvalues --- 0.37215 0.67046 RFO step: Lambda=-3.06487620D-06 EMin= 3.21155197D-02 Quartic linear search produced a step of -0.06868. Iteration 1 RMS(Cart)= 0.00214601 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.89D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51841 -0.00231 -0.00228 -0.00114 -0.00342 2.51499 R2 2.05629 -0.00045 -0.00188 0.00069 -0.00119 2.05510 R3 2.05629 -0.00045 -0.00188 0.00069 -0.00119 2.05510 R4 2.05629 -0.00045 -0.00188 0.00069 -0.00119 2.05510 R5 2.05629 -0.00045 -0.00188 0.00069 -0.00119 2.05510 A1 2.12810 -0.00016 -0.00004 -0.00090 -0.00094 2.12716 A2 2.12810 -0.00016 -0.00004 -0.00090 -0.00094 2.12716 A3 2.02699 0.00032 0.00009 0.00179 0.00188 2.02887 A4 2.12810 -0.00016 -0.00004 -0.00090 -0.00094 2.12716 A5 2.12810 -0.00016 -0.00004 -0.00090 -0.00094 2.12716 A6 2.02699 0.00032 0.00009 0.00179 0.00188 2.02887 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002313 0.000450 NO RMS Force 0.000657 0.000300 NO Maximum Displacement 0.003976 0.001800 NO RMS Displacement 0.002146 0.001200 NO Predicted change in Energy=-5.770009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665438 0.000000 0.000000 2 6 0 -0.665438 0.000000 0.000000 3 1 0 1.239754 0.923498 0.000000 4 1 0 1.239754 -0.923498 0.000000 5 1 0 -1.239754 -0.923498 0.000000 6 1 0 -1.239754 0.923498 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330876 0.000000 3 H 1.087515 2.117217 0.000000 4 H 1.087515 2.117217 1.846997 0.000000 5 H 2.117217 1.087515 3.091821 2.479508 0.000000 6 H 2.117217 1.087515 2.479508 3.091821 1.846997 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665438 2 6 0 0.000000 0.000000 -0.665438 3 1 0 0.000000 0.923498 1.239754 4 1 0 0.000000 -0.923498 1.239754 5 1 0 0.000000 -0.923498 -1.239754 6 1 0 0.000000 0.923498 -1.239754 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9940810 30.0401397 24.9427637 Standard basis: 6-31G(d) (6D, 7F) There are 10 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.3331236249 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 38 RedAO= T NBF= 10 1 3 5 1 10 5 3 NBsUse= 38 1.00D-06 NBFU= 10 1 3 5 1 10 5 3 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1206681. SCF Done: E(RB3LYP) = -78.5874582683 A.U. after 6 cycles Convg = 0.1965D-08 -V/T = 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000123822 0.000000000 0.000000000 2 6 -0.000123822 0.000000000 0.000000000 3 1 -0.000035411 0.000004694 0.000000000 4 1 -0.000035411 -0.000004694 0.000000000 5 1 0.000035411 -0.000004694 0.000000000 6 1 0.000035411 0.000004694 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000123822 RMS 0.000044577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000053001 RMS 0.000025352 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.01D-06 DEPred=-5.77D-06 R= 1.04D+00 SS= 1.41D+00 RLast= 5.28D-03 DXNew= 5.0454D-01 1.5849D-02 Trust test= 1.04D+00 RLast= 5.28D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.69130 R2 0.00390 0.36610 R3 0.00390 -0.00162 0.36610 R4 0.00390 -0.00162 -0.00162 0.36610 R5 0.00390 -0.00162 -0.00162 -0.00162 0.36610 A1 -0.00123 -0.00039 -0.00039 -0.00039 -0.00039 A2 -0.00123 -0.00039 -0.00039 -0.00039 -0.00039 A3 0.00246 0.00078 0.00078 0.00078 0.00078 A4 -0.00123 -0.00039 -0.00039 -0.00039 -0.00039 A5 -0.00123 -0.00039 -0.00039 -0.00039 -0.00039 A6 0.00246 0.00078 0.00078 0.00078 0.00078 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 0.15949 A2 -0.00051 0.15949 A3 0.00102 0.00102 0.15796 A4 -0.00051 -0.00051 0.00102 0.15949 A5 -0.00051 -0.00051 0.00102 -0.00051 0.15949 A6 0.00102 0.00102 -0.00204 0.00102 0.00102 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 0.15796 D1 0.00000 0.03212 D2 0.00000 0.00000 0.03212 D3 0.00000 0.00000 0.00000 0.03212 D4 0.00000 0.00000 0.00000 0.00000 0.03212 ITU= 1 1 0 Eigenvalues --- 0.03212 0.03212 0.03212 0.15380 0.16000 Eigenvalues --- 0.16000 0.16000 0.36110 0.36772 0.36772 Eigenvalues --- 0.36772 0.69152 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-2.00297946D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01197 -0.01197 Iteration 1 RMS(Cart)= 0.00013848 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.12D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.51499 0.00005 -0.00004 0.00012 0.00007 2.51507 R2 2.05510 -0.00001 -0.00001 -0.00003 -0.00004 2.05506 R3 2.05510 -0.00001 -0.00001 -0.00003 -0.00004 2.05506 R4 2.05510 -0.00001 -0.00001 -0.00003 -0.00004 2.05506 R5 2.05510 -0.00001 -0.00001 -0.00003 -0.00004 2.05506 A1 2.12716 -0.00002 -0.00001 -0.00013 -0.00014 2.12701 A2 2.12716 -0.00002 -0.00001 -0.00013 -0.00014 2.12701 A3 2.02887 0.00004 0.00002 0.00027 0.00029 2.02916 A4 2.12716 -0.00002 -0.00001 -0.00013 -0.00014 2.12701 A5 2.12716 -0.00002 -0.00001 -0.00013 -0.00014 2.12701 A6 2.02887 0.00004 0.00002 0.00027 0.00029 2.02916 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000138 0.001200 YES Predicted change in Energy=-2.261818D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3309 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0875 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0875 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0875 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.8771 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8771 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2457 -DE/DX = 0.0 ! ! A4 A(1,2,5) 121.8771 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.8771 -DE/DX = 0.0 ! ! A6 A(5,2,6) 116.2457 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 180.0 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.0 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.665438 0.000000 0.000000 2 6 0 -0.665438 0.000000 0.000000 3 1 0 1.239754 0.923498 0.000000 4 1 0 1.239754 -0.923498 0.000000 5 1 0 -1.239754 -0.923498 0.000000 6 1 0 -1.239754 0.923498 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.330876 0.000000 3 H 1.087515 2.117217 0.000000 4 H 1.087515 2.117217 1.846997 0.000000 5 H 2.117217 1.087515 3.091821 2.479508 0.000000 6 H 2.117217 1.087515 2.479508 3.091821 1.846997 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.665438 2 6 0 0.000000 0.000000 -0.665438 3 1 0 0.000000 0.923498 1.239754 4 1 0 0.000000 -0.923498 1.239754 5 1 0 0.000000 -0.923498 -1.239754 6 1 0 0.000000 0.923498 -1.239754 --------------------------------------------------------------------- Rotational constants (GHZ): 146.9940810 30.0401397 24.9427637 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (AG) (B2U) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (AG) (B1U) (B2U) (B3G) (B1U) (AG) (B1U) (B3G) (B3U) (B1G) (AU) (AG) (B2U) (AG) (B1U) (B2G) (B3G) (B1U) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18428 -10.18339 -0.75475 -0.57734 -0.46463 Alpha occ. eigenvalues -- -0.41646 -0.35317 -0.26664 Alpha virt. eigenvalues -- 0.01880 0.12239 0.14022 0.15753 0.24406 Alpha virt. eigenvalues -- 0.33242 0.48035 0.54845 0.56849 0.63727 Alpha virt. eigenvalues -- 0.65528 0.69905 0.84745 0.87216 0.93173 Alpha virt. eigenvalues -- 0.94111 1.10575 1.21551 1.46274 1.54517 Alpha virt. eigenvalues -- 1.83293 1.89018 1.98793 2.08823 2.28525 Alpha virt. eigenvalues -- 2.38629 2.70175 2.70538 4.09690 4.24632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.914209 0.687131 0.377534 0.377534 -0.035480 -0.035480 2 C 0.687131 4.914209 -0.035480 -0.035480 0.377534 0.377534 3 H 0.377534 -0.035480 0.562378 -0.043572 0.005142 -0.008726 4 H 0.377534 -0.035480 -0.043572 0.562378 -0.008726 0.005142 5 H -0.035480 0.377534 0.005142 -0.008726 0.562378 -0.043572 6 H -0.035480 0.377534 -0.008726 0.005142 -0.043572 0.562378 Mulliken atomic charges: 1 1 C -0.285448 2 C -0.285448 3 H 0.142724 4 H 0.142724 5 H 0.142724 6 H 0.142724 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 82.2170 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= -15.0312 YY= -12.1194 ZZ= -11.9958 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9824 YY= 0.9294 ZZ= 1.0530 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= -15.5781 YYYY= -26.1764 ZZZZ= -66.7277 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5221 XXZZ= -14.5844 YYZZ= -13.2618 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.333312362490D+01 E-N=-2.480516491287D+02 KE= 7.777003092415D+01 Symmetry AG KE= 3.738165949836D+01 Symmetry B1G KE= 3.036347492062D-34 Symmetry B2G KE= 1.559137593540D-33 Symmetry B3G KE= 2.094354391086D+00 Symmetry AU KE= 3.437132808838D-34 Symmetry B1U KE= 3.432900870426D+01 Symmetry B2U KE= 1.878402068249D+00 Symmetry B3U KE= 2.086606262201D+00 1|1|UNPC-CHWS-LAP71|FOpt|RB3LYP|6-31G(d)|C2H4|RL1210|08-Mar-2013|0||# opt b3lyp/6-31g(d) geom=connectivity||ethylene opt||0,1|C,0.6654381142 ,0.,0.|C,-0.6654381142,0.,0.|H,1.2397540063,0.9234983143,0.|H,1.239754 0063,-0.9234983143,0.|H,-1.2397540063,-0.9234983143,0.|H,-1.2397540063 ,0.9234983143,0.||Version=EM64W-G09RevC.01|State=1-AG|HF=-78.5874583|R MSD=1.965e-009|RMSF=4.458e-005|Dipole=0.,0.,0.|Quadrupole=0.7828904,0. 6909818,-1.4738722,0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ LOGIC IS A SYSTEMATIC METHOD OF COMING TO THE WRONG CONCLUSION WITH CONFIDENCE. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 08 21:30:43 2013.