Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8416. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 04-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\as11511\Desktop\Diels Alder part\ethyleneoptimization2.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 0. 0.65756 H 0. -0.91155 1.22484 H 0. 0.91155 1.22484 C 0. 0. -0.65756 H 0. 0.91155 -1.22484 H 0. -0.91155 -1.22484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.3151 estimate D2E/DX2 ! ! R4 R(4,5) 1.0737 estimate D2E/DX2 ! ! R5 R(4,6) 1.0737 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2106 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8947 estimate D2E/DX2 ! ! A3 A(3,1,4) 121.8947 estimate D2E/DX2 ! ! A4 A(1,4,5) 121.8947 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.8947 estimate D2E/DX2 ! ! A6 A(5,4,6) 116.2106 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 0.000000 0.657560 2 1 0 0.000000 -0.911553 1.224835 3 1 0 0.000000 0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 0.911553 -1.224835 6 1 0 0.000000 -0.911553 -1.224835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091492 2.091492 0.000000 5 H 2.091492 3.053621 2.449670 1.073653 0.000000 6 H 2.091492 2.449670 3.053621 1.073653 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 1 0 0.000000 0.911553 1.224835 3 1 0 0.000000 -0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 -0.911553 -1.224835 6 1 0 0.000000 0.911553 -1.224835 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718488 30.7687320 25.5567091 Standard basis: 3-21G (6D, 7F) There are 7 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 2 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 7 symmetry adapted cartesian basis functions of B1U symmetry. There are 4 symmetry adapted cartesian basis functions of B2U symmetry. There are 2 symmetry adapted cartesian basis functions of B3U symmetry. There are 7 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 2 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 4 symmetry adapted basis functions of B2U symmetry. There are 2 symmetry adapted basis functions of B3U symmetry. 26 basis functions, 42 primitive gaussians, 26 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 33.7461673427 Hartrees. NAtoms= 6 NActive= 6 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 26 RedAO= T EigKep= 2.14D-02 NBF= 7 0 2 4 0 7 4 2 NBsUse= 26 1.00D-06 EigRej= -1.00D+00 NBFU= 7 0 2 4 0 7 4 2 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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 (B1U) (AG) (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (AG) (B1U) (B3G) (B1U) (AG) (B3U) (B2U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=891421. 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(RHF) = -77.6009881354 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0023 ********************************************************************** 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) (B2U) (B3U) (B2G) (B1U) (AG) (B3G) (B2U) (B1U) (B3G) (AG) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16617 -11.16596 -1.03824 -0.78874 -0.64673 Alpha occ. eigenvalues -- -0.59075 -0.49901 -0.37968 Alpha virt. eigenvalues -- 0.18661 0.29870 0.31321 0.34375 0.43941 Alpha virt. eigenvalues -- 0.54525 0.87026 0.92611 0.99043 1.08020 Alpha virt. eigenvalues -- 1.11679 1.12826 1.32602 1.35646 1.41167 Alpha virt. eigenvalues -- 1.64662 1.66291 1.97406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203660 0.394516 0.394516 0.531132 -0.049223 -0.049223 2 H 0.394516 0.464451 -0.022375 -0.049223 0.002234 -0.002291 3 H 0.394516 -0.022375 0.464451 -0.049223 -0.002291 0.002234 4 C 0.531132 -0.049223 -0.049223 5.203660 0.394516 0.394516 5 H -0.049223 0.002234 -0.002291 0.394516 0.464451 -0.022375 6 H -0.049223 -0.002291 0.002234 0.394516 -0.022375 0.464451 Mulliken charges: 1 1 C -0.425378 2 H 0.212689 3 H 0.212689 4 C -0.425378 5 H 0.212689 6 H 0.212689 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Electronic spatial extent (au): = 81.6017 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= -15.6237 YY= -12.3254 ZZ= -12.0980 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.2746 YY= 1.0236 ZZ= 1.2510 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= -16.3229 YYYY= -24.7639 ZZZZ= -64.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.4693 XXZZ= -14.5578 YYZZ= -12.2761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.374616734275D+01 E-N=-2.475703281900D+02 KE= 7.742659581081D+01 Symmetry AG KE= 3.733082354095D+01 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 4.892369736900D-34 Symmetry B3G KE= 2.080311251289D+00 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 3.422151739889D+01 Symmetry B2U KE= 1.847037914018D+00 Symmetry B3U KE= 1.946905705663D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000274558 2 1 0.000000000 0.000030558 0.000021336 3 1 0.000000000 -0.000030558 0.000021336 4 6 0.000000000 0.000000000 0.000274558 5 1 0.000000000 -0.000030558 -0.000021336 6 1 0.000000000 0.000030558 -0.000021336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274558 RMS 0.000093190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231886 RMS 0.000063809 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 0.36772 R2 0.00000 0.36772 R3 0.00000 0.00000 0.63163 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=-1.27736706D-07 EMin= 3.21155541D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012069 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.97D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02891 -0.00001 0.00000 -0.00004 -0.00004 2.02887 R2 2.02891 -0.00001 0.00000 -0.00004 -0.00004 2.02887 R3 2.48522 -0.00023 0.00000 -0.00037 -0.00037 2.48485 R4 2.02891 -0.00001 0.00000 -0.00004 -0.00004 2.02887 R5 2.02891 -0.00001 0.00000 -0.00004 -0.00004 2.02887 A1 2.02826 -0.00005 0.00000 -0.00029 -0.00029 2.02797 A2 2.12746 0.00002 0.00000 0.00014 0.00014 2.12761 A3 2.12746 0.00002 0.00000 0.00014 0.00014 2.12761 A4 2.12746 0.00002 0.00000 0.00014 0.00014 2.12761 A5 2.12746 0.00002 0.00000 0.00014 0.00014 2.12761 A6 2.02826 -0.00005 0.00000 -0.00029 -0.00029 2.02797 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 0.000232 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-6.386835D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0737 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0737 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3151 -DE/DX = -0.0002 ! ! R4 R(4,5) 1.0737 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0737 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2106 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8947 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8947 -DE/DX = 0.0 ! ! A4 A(1,4,5) 121.8947 -DE/DX = 0.0 ! ! A5 A(1,4,6) 121.8947 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.2106 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.657560 2 1 0 0.000000 -0.911553 1.224835 3 1 0 0.000000 0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 0.911553 -1.224835 6 1 0 0.000000 -0.911553 -1.224835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073653 0.000000 3 H 1.073653 1.823106 0.000000 4 C 1.315120 2.091492 2.091492 0.000000 5 H 2.091492 3.053621 2.449670 1.073653 0.000000 6 H 2.091492 2.449670 3.053621 1.073653 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 1 0 0.000000 0.911553 1.224835 3 1 0 0.000000 -0.911553 1.224835 4 6 0 0.000000 0.000000 -0.657560 5 1 0 0.000000 -0.911553 -1.224835 6 1 0 0.000000 0.911553 -1.224835 --------------------------------------------------------------------- Rotational constants (GHZ): 150.8718488 30.7687320 25.5567091 1|1| IMPERIAL COLLEGE-CHWS-LAP66|FOpt|RHF|3-21G|C2H4|AS11511|04-Dec-20 13|0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,0., 0.,0.65756|H,0.,-0.911553,1.224835|H,0.,0.911553,1.224835|C,0.,0.,-0.6 5756|H,0.,0.911553,-1.224835|H,0.,-0.911553,-1.224835||Version=EM64W-G 09RevD.01|State=1-AG|HF=-77.6009881|RMSD=8.477e-009|RMSF=9.319e-005|Di pole=0.,0.,0.|Quadrupole=-1.6911235,0.7610366,0.930087,0.,0.,0.|PG=D02 H [C2"(C1.C1),SG(H4)]||@ MANHOOD BEGINS BY TRYING TO SHAVE FACE, AND ENDS BY TRYING TO SAVE FACE. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 04 21:01:22 2013.