Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5364. 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 12-Dec-2017 ****************************************** %chk=H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant1 .chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- exercise1_dielsalder_optreactant1 --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 3.16431 0.33126 0.0657 C 2.95303 -0.97807 0.12648 H 3.50298 0.84122 -0.82583 H 3.10258 -1.64678 -0.71034 H 3.01333 0.99836 0.9039 H 2.61418 -1.48671 1.01911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3277 estimate D2E/DX2 ! ! R2 R(1,3) 1.0815 estimate D2E/DX2 ! ! R3 R(1,5) 1.0819 estimate D2E/DX2 ! ! R4 R(2,4) 1.0816 estimate D2E/DX2 ! ! R5 R(2,6) 1.0818 estimate D2E/DX2 ! ! A1 A(2,1,3) 123.5464 estimate D2E/DX2 ! ! A2 A(2,1,5) 123.397 estimate D2E/DX2 ! ! A3 A(3,1,5) 113.0565 estimate D2E/DX2 ! ! A4 A(1,2,4) 123.5256 estimate D2E/DX2 ! ! A5 A(1,2,6) 123.4567 estimate D2E/DX2 ! ! A6 A(4,2,6) 113.0177 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0651 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -179.9969 estimate D2E/DX2 ! ! D3 D(5,1,2,4) 179.9528 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -0.1092 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 3.164310 0.331255 0.065699 2 6 0 2.953025 -0.978066 0.126484 3 1 0 3.502980 0.841216 -0.825829 4 1 0 3.102577 -1.646778 -0.710340 5 1 0 3.013329 0.998362 0.903901 6 1 0 2.614175 -1.486705 1.019109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327651 0.000000 3 H 1.081471 2.125826 0.000000 4 H 2.125714 1.081580 2.522652 0.000000 5 H 1.081855 2.124684 1.804555 3.100081 0.000000 6 H 2.125234 1.081810 3.100482 1.804204 2.519554 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663866 -0.000186 -0.000247 2 6 0 0.663785 -0.000162 0.000148 3 1 0 -1.261485 -0.901536 0.000286 4 1 0 1.261168 -0.901799 0.000011 5 1 0 -1.259376 0.903018 0.000635 6 1 0 1.260179 0.902405 -0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0196401 29.7603066 24.9410909 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4960097011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251118304632E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98705 -0.75695 -0.58858 -0.53145 -0.44269 Alpha occ. eigenvalues -- -0.39221 Alpha virt. eigenvalues -- 0.04251 0.20071 0.21091 0.23157 0.23860 Alpha virt. eigenvalues -- 0.23909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286454 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856750 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856833 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856811 Mulliken charges: 1 1 C -0.286364 2 C -0.286454 3 H 0.143250 4 H 0.143211 5 H 0.143167 6 H 0.143189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000054 2 C -0.000054 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0017 Z= 0.0007 Tot= 0.0019 N-N= 2.749600970111D+01 E-N=-4.055891565264D+01 KE=-6.985023344977D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000275784 -0.000392944 0.000178375 2 6 0.000144394 0.000336819 0.000039170 3 1 0.000046852 -0.000018290 -0.000031038 4 1 0.000001273 0.000022575 -0.000030310 5 1 0.000090770 0.000034538 -0.000085348 6 1 -0.000007506 0.000017302 -0.000070850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392944 RMS 0.000153682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396321 RMS 0.000121137 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 0.60064 R2 0.00000 0.35817 R3 0.00000 0.00000 0.35771 R4 0.00000 0.00000 0.00000 0.35804 R5 0.00000 0.00000 0.00000 0.00000 0.35777 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 0.03046 D2 0.00000 0.00000 0.03046 D3 0.00000 0.00000 0.00000 0.03046 D4 0.00000 0.00000 0.00000 0.00000 0.03046 ITU= 0 Eigenvalues --- 0.03046 0.03046 0.03046 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.35771 0.35777 0.35804 Eigenvalues --- 0.35817 0.60064 RFO step: Lambda=-8.40540666D-07 EMin= 3.04579196D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00069864 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50890 -0.00040 0.00000 -0.00066 -0.00066 2.50824 R2 2.04368 0.00003 0.00000 0.00009 0.00009 2.04377 R3 2.04441 -0.00006 0.00000 -0.00016 -0.00016 2.04425 R4 2.04389 0.00001 0.00000 0.00003 0.00003 2.04392 R5 2.04432 -0.00006 0.00000 -0.00018 -0.00018 2.04414 A1 2.15629 -0.00011 0.00000 -0.00070 -0.00070 2.15559 A2 2.15368 0.00016 0.00000 0.00100 0.00099 2.15468 A3 1.97321 -0.00005 0.00000 -0.00029 -0.00029 1.97292 A4 2.15593 -0.00006 0.00000 -0.00038 -0.00038 2.15555 A5 2.15473 0.00005 0.00000 0.00032 0.00032 2.15504 A6 1.97253 0.00001 0.00000 0.00007 0.00007 1.97260 D1 0.00114 -0.00005 0.00000 -0.00163 -0.00163 -0.00049 D2 -3.14154 -0.00002 0.00000 -0.00051 -0.00051 3.14113 D3 3.14077 0.00003 0.00000 0.00105 0.00105 -3.14137 D4 -0.00191 0.00007 0.00000 0.00216 0.00216 0.00026 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001391 0.001800 YES RMS Displacement 0.000699 0.001200 YES Predicted change in Energy=-4.202706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3277 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0819 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.5464 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 123.397 -DE/DX = 0.0002 ! ! A3 A(3,1,5) 113.0565 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.5256 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 123.4567 -DE/DX = 0.0001 ! ! A6 A(4,2,6) 113.0177 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0651 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0031 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) -180.0472 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.1092 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.164310 0.331255 0.065699 2 6 0 2.953025 -0.978066 0.126484 3 1 0 3.502980 0.841216 -0.825829 4 1 0 3.102577 -1.646778 -0.710340 5 1 0 3.013329 0.998362 0.903901 6 1 0 2.614175 -1.486705 1.019109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327651 0.000000 3 H 1.081471 2.125826 0.000000 4 H 2.125714 1.081580 2.522652 0.000000 5 H 1.081855 2.124684 1.804555 3.100081 0.000000 6 H 2.125234 1.081810 3.100482 1.804204 2.519554 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663866 -0.000186 -0.000247 2 6 0 0.663785 -0.000162 0.000148 3 1 0 -1.261485 -0.901536 0.000286 4 1 0 1.261168 -0.901799 0.000011 5 1 0 -1.259376 0.903018 0.000635 6 1 0 1.260179 0.902405 -0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0196401 29.7603066 24.9410909 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C2H4|EJR15|12-Dec-2017|0| |# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine||exe rcise1_dielsalder_optreactant1||0,1|C,3.16431,0.331255,0.065699|C,2.95 3025,-0.978066,0.126484|H,3.50298,0.841216,-0.825829|H,3.102577,-1.646 778,-0.71034|H,3.013329,0.998362,0.903901|H,2.614175,-1.486705,1.01910 9||Version=EM64W-G09RevD.01|State=1-A|HF=0.0251118|RMSD=4.686e-009|RMS F=1.537e-004|Dipole=-0.0004572,-0.0000316,0.0005834|PG=C01 [X(C2H4)]|| @ DEMOCRATS BUY MOST OF THE BOOKS THAT HAVE BEEN BANNED; REPUBLICANS FORM CENSORSHIP COMMITTEES AND READ THEM AS A GROUP. Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 10:15:27 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant1.chk" --------------------------------- exercise1_dielsalder_optreactant1 --------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,3.16431,0.331255,0.065699 C,0,2.953025,-0.978066,0.126484 H,0,3.50298,0.841216,-0.825829 H,0,3.102577,-1.646778,-0.71034 H,0,3.013329,0.998362,0.903901 H,0,2.614175,-1.486705,1.019109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3277 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0815 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0816 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.0818 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.5464 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 123.397 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 113.0565 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 123.5256 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 123.4567 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 113.0177 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0651 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -179.9969 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 179.9528 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -0.1092 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 6 0 3.164310 0.331255 0.065699 2 6 0 2.953025 -0.978066 0.126484 3 1 0 3.502980 0.841216 -0.825829 4 1 0 3.102577 -1.646778 -0.710340 5 1 0 3.013329 0.998362 0.903901 6 1 0 2.614175 -1.486705 1.019109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.327651 0.000000 3 H 1.081471 2.125826 0.000000 4 H 2.125714 1.081580 2.522652 0.000000 5 H 1.081855 2.124684 1.804555 3.100081 0.000000 6 H 2.125234 1.081810 3.100482 1.804204 2.519554 6 6 H 0.000000 Stoichiometry C2H4 Framework group C1[X(C2H4)] Deg. of freedom 12 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.663866 -0.000186 -0.000247 2 6 0 0.663785 -0.000162 0.000148 3 1 0 -1.261485 -0.901536 0.000286 4 1 0 1.261168 -0.901799 0.000011 5 1 0 -1.259376 0.903018 0.000635 6 1 0 1.260179 0.902405 -0.000338 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0196401 29.7603066 24.9410909 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted basis functions of A symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4960097011 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F EigKep= 0.00D+00 NBF= 12 NBsUse= 12 1.00D-04 EigRej= 0.00D+00 NBFU= 12 Initial guess from the checkpoint file: "H:\Transition structures stuff\Exercise 1\exercise1_dielsalder_optreactant1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884443. 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(RPM6) = 0.251118304632E-01 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867399. There are 21 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 21. LinEq1: Iter= 0 NonCon= 21 RMS=5.41D-01 Max=2.89D+00 NDo= 21 AX will form 21 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 21 RMS=4.95D-02 Max=1.77D-01 NDo= 21 LinEq1: Iter= 2 NonCon= 21 RMS=8.34D-03 Max=2.84D-02 NDo= 21 LinEq1: Iter= 3 NonCon= 21 RMS=7.37D-04 Max=4.25D-03 NDo= 21 LinEq1: Iter= 4 NonCon= 21 RMS=4.47D-05 Max=2.01D-04 NDo= 21 LinEq1: Iter= 5 NonCon= 19 RMS=5.18D-06 Max=2.24D-05 NDo= 21 LinEq1: Iter= 6 NonCon= 11 RMS=1.86D-07 Max=9.51D-07 NDo= 21 LinEq1: Iter= 7 NonCon= 0 RMS=2.06D-09 Max=7.71D-09 NDo= 21 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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 (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98705 -0.75695 -0.58858 -0.53145 -0.44269 Alpha occ. eigenvalues -- -0.39221 Alpha virt. eigenvalues -- 0.04251 0.20071 0.21091 0.23157 0.23860 Alpha virt. eigenvalues -- 0.23909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286364 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.286454 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856750 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.856789 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856833 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856811 Mulliken charges: 1 1 C -0.286364 2 C -0.286454 3 H 0.143250 4 H 0.143211 5 H 0.143167 6 H 0.143189 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000054 2 C -0.000054 APT charges: 1 1 C -0.339193 2 C -0.339266 3 H 0.169748 4 H 0.169672 5 H 0.169481 6 H 0.169559 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000035 2 C -0.000036 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0017 Z= 0.0007 Tot= 0.0019 N-N= 2.749600970111D+01 E-N=-4.055891565557D+01 KE=-6.985023344572D+00 Exact polarizability: 28.992 0.001 11.799 0.013 0.000 3.425 Approx polarizability: 20.779 0.000 7.621 0.008 0.000 2.129 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0032 -0.0007 -0.0002 17.3934 20.5538 22.4651 Low frequencies --- 837.8082 868.9529 1048.8156 Diagonal vibrational polarizability: 0.8705846 1.2553653 3.3585255 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 837.8082 868.9529 1048.8155 Red. masses -- 1.0540 1.0078 1.5399 Frc consts -- 0.4359 0.4484 0.9980 IR Inten -- 22.5050 0.0000 0.0014 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 6 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 3 1 -0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 4 1 0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.48 5 1 0.42 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 6 1 -0.42 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.49 4 5 6 A A A Frequencies -- 1067.8133 1131.4500 1323.7463 Red. masses -- 1.1607 1.5961 1.0103 Frc consts -- 0.7798 1.2039 1.0431 IR Inten -- 142.2991 0.0002 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.08 0.00 0.16 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.08 0.00 -0.16 0.00 -0.01 0.00 0.00 3 1 0.00 0.00 -0.50 0.45 -0.19 0.00 0.42 -0.27 0.00 4 1 0.00 0.00 -0.50 0.45 0.19 0.00 -0.42 -0.27 0.00 5 1 0.00 0.00 -0.49 -0.45 -0.19 0.00 0.42 0.27 0.00 6 1 0.00 0.00 -0.50 -0.45 0.19 0.00 -0.42 0.27 0.00 7 8 9 A A A Frequencies -- 1333.7173 1776.3807 2709.0196 Red. masses -- 1.1038 7.6179 1.0829 Frc consts -- 1.1568 14.1630 4.6824 IR Inten -- 26.2207 0.0000 0.0030 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.55 0.00 0.00 0.00 -0.06 0.00 2 6 0.07 0.00 0.00 -0.55 0.00 0.00 0.00 0.06 0.00 3 1 -0.39 0.31 0.00 0.11 0.30 0.00 0.30 0.39 0.00 4 1 -0.39 -0.31 0.00 -0.11 0.30 0.00 0.30 -0.40 0.00 5 1 -0.39 -0.31 0.00 0.11 -0.30 0.00 -0.30 0.40 0.00 6 1 -0.39 0.31 0.00 -0.11 -0.30 0.00 -0.30 -0.40 0.00 10 11 12 A A A Frequencies -- 2742.9194 2783.5557 2788.4928 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8983 4.8220 4.8337 IR Inten -- 109.7322 0.0094 136.9228 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 2 6 0.00 0.07 0.00 0.05 0.00 0.00 0.05 0.00 0.00 3 1 -0.30 -0.39 0.00 0.28 0.42 0.00 -0.28 -0.42 0.00 4 1 0.30 -0.39 0.00 -0.28 0.42 0.00 -0.28 0.42 0.00 5 1 0.31 -0.40 0.00 0.27 -0.41 0.00 -0.27 0.41 0.00 6 1 -0.30 -0.40 0.00 -0.27 -0.42 0.00 -0.27 -0.41 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71760 60.64256 72.36015 X 1.00000 -0.00001 -0.00009 Y 0.00001 1.00000 0.00000 Z 0.00009 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.39177 1.42827 1.19698 Rotational constants (GHZ): 154.01964 29.76031 24.94109 Zero-point vibrational energy 122094.9 (Joules/Mol) 29.18138 (Kcal/Mol) Vibrational temperatures: 1205.42 1250.23 1509.01 1536.34 1627.90 (Kelvin) 1904.57 1918.92 2555.81 3897.67 3946.44 4004.91 4012.01 Zero-point correction= 0.046503 (Hartree/Particle) Thermal correction to Energy= 0.049567 Thermal correction to Enthalpy= 0.050511 Thermal correction to Gibbs Free Energy= 0.024332 Sum of electronic and zero-point Energies= 0.071615 Sum of electronic and thermal Energies= 0.074679 Sum of electronic and thermal Enthalpies= 0.075623 Sum of electronic and thermal Free Energies= 0.049444 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.104 8.285 55.100 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 18.581 Vibrational 29.326 2.323 0.592 Q Log10(Q) Ln(Q) Total Bot 0.642966D-11 -11.191812 -25.770100 Total V=0 0.157856D+11 10.198262 23.482366 Vib (Bot) 0.429401D-21 -21.367136 -49.199650 Vib (V=0) 0.105423D+01 0.022937 0.052815 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.256687D+04 3.409404 7.850444 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000275785 -0.000392945 0.000178376 2 6 0.000144395 0.000336820 0.000039170 3 1 0.000046853 -0.000018290 -0.000031038 4 1 0.000001273 0.000022575 -0.000030310 5 1 0.000090770 0.000034538 -0.000085348 6 1 -0.000007506 0.000017302 -0.000070849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392945 RMS 0.000153682 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000396321 RMS 0.000121137 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 R2 R3 R4 R5 R1 0.78660 R2 0.03148 0.27159 R3 0.03152 0.01306 0.27142 R4 0.03148 0.00098 0.00117 0.27154 R5 0.03150 0.00117 0.00098 0.01307 0.27143 A1 0.01649 0.01852 -0.02071 -0.00143 0.00206 A2 0.01663 -0.02067 0.01858 0.00207 -0.00143 A3 -0.03312 0.00215 0.00213 -0.00064 -0.00064 A4 0.01651 -0.00143 0.00206 0.01853 -0.02070 A5 0.01660 0.00207 -0.00143 -0.02068 0.01855 A6 -0.03311 -0.00064 -0.00063 0.00215 0.00215 D1 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 D2 -0.00001 -0.00001 -0.00001 0.00001 0.00000 D3 0.00002 0.00001 0.00001 0.00000 0.00000 D4 0.00004 0.00001 0.00001 0.00001 0.00001 A1 A2 A3 A4 A5 A1 0.07320 A2 -0.04355 0.07334 A3 -0.02965 -0.02979 0.05944 A4 -0.00205 0.00342 -0.00137 0.07321 A5 0.00342 -0.00203 -0.00139 -0.04352 0.07328 A6 -0.00137 -0.00139 0.00276 -0.02969 -0.02976 D1 -0.00003 -0.00002 0.00002 -0.00002 -0.00001 D2 -0.00004 -0.00003 0.00002 0.00001 0.00003 D3 0.00002 0.00005 -0.00002 -0.00002 -0.00002 D4 0.00001 0.00004 -0.00002 0.00000 0.00002 A6 D1 D2 D3 D4 A6 0.05944 D1 0.00001 0.02419 D2 -0.00001 0.00522 0.03227 D3 0.00001 0.00521 -0.02182 0.03229 D4 -0.00001 -0.01375 0.00523 0.00525 0.02423 ITU= 0 Eigenvalues --- 0.02092 0.03796 0.05411 0.08490 0.08828 Eigenvalues --- 0.10310 0.10997 0.26646 0.27090 0.27938 Eigenvalues --- 0.28253 0.79896 Angle between quadratic step and forces= 52.80 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00093805 RMS(Int)= 0.00000136 Iteration 2 RMS(Cart)= 0.00000127 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50890 -0.00040 0.00000 -0.00055 -0.00055 2.50834 R2 2.04368 0.00003 0.00000 0.00039 0.00039 2.04407 R3 2.04441 -0.00006 0.00000 -0.00034 -0.00034 2.04407 R4 2.04389 0.00001 0.00000 0.00018 0.00018 2.04407 R5 2.04432 -0.00006 0.00000 -0.00025 -0.00025 2.04407 A1 2.15629 -0.00011 0.00000 -0.00094 -0.00094 2.15535 A2 2.15368 0.00016 0.00000 0.00167 0.00167 2.15535 A3 1.97321 -0.00005 0.00000 -0.00073 -0.00073 1.97248 A4 2.15593 -0.00006 0.00000 -0.00058 -0.00058 2.15535 A5 2.15473 0.00005 0.00000 0.00063 0.00063 2.15535 A6 1.97253 0.00001 0.00000 -0.00005 -0.00005 1.97248 D1 0.00114 -0.00005 0.00000 -0.00114 -0.00114 0.00000 D2 -3.14154 -0.00002 0.00000 -0.00005 -0.00005 3.14159 D3 3.14077 0.00003 0.00000 0.00082 0.00082 3.14159 D4 -0.00191 0.00007 0.00000 0.00190 0.00190 0.00000 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.001627 0.001800 YES RMS Displacement 0.000938 0.001200 YES Predicted change in Energy=-4.741202D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3277 -DE/DX = -0.0004 ! ! R2 R(1,3) 1.0815 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0819 -DE/DX = -0.0001 ! ! R4 R(2,4) 1.0816 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0818 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 123.5464 -DE/DX = -0.0001 ! ! A2 A(2,1,5) 123.397 -DE/DX = 0.0002 ! ! A3 A(3,1,5) 113.0565 -DE/DX = 0.0 ! ! A4 A(1,2,4) 123.5256 -DE/DX = -0.0001 ! ! A5 A(1,2,6) 123.4567 -DE/DX = 0.0001 ! ! A6 A(4,2,6) 113.0177 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0651 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 180.0031 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 179.9528 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -0.1092 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C2H4|EJR15|12-Dec-2017|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exerci se1_dielsalder_optreactant1||0,1|C,3.16431,0.331255,0.065699|C,2.95302 5,-0.978066,0.126484|H,3.50298,0.841216,-0.825829|H,3.102577,-1.646778 ,-0.71034|H,3.013329,0.998362,0.903901|H,2.614175,-1.486705,1.019109|| Version=EM64W-G09RevD.01|State=1-A|HF=0.0251118|RMSD=4.403e-010|RMSF=1 .537e-004|ZeroPoint=0.0465035|Thermal=0.0495672|Dipole=-0.0004572,-0.0 000316,0.0005834|DipoleDeriv=-0.3528191,0.0038099,-0.0050573,0.0039114 ,-0.3272313,0.0004351,-0.0051271,0.0000865,-0.3375294,-0.3528525,0.003 8173,-0.0051163,0.003892,-0.3274644,0.0003612,-0.0050868,0.0005106,-0. 3374814,0.1825016,0.0256996,-0.0040726,0.0059337,0.1517697,-0.0327229, -0.0138983,-0.0991276,0.1749725,0.1704217,-0.0294107,0.0091471,-0.0097 764,0.1759703,0.0323138,0.0190161,0.0987759,0.1626228,0.1703629,-0.029 4792,0.0091121,-0.0097835,0.1755055,0.0321759,0.0189895,0.0988203,0.16 25739,0.1823848,0.0255584,-0.0040129,0.0058227,0.1514493,-0.0325631,-0 .0138937,-0.099067,0.1748422|Polar=4.6889978,3.8178272,28.3543538,-2.3 615745,-0.4452254,11.1727958|HyperPolar=-0.0024945,0.0005467,0.0046816 ,-0.0030839,0.0030075,-0.0053201,-0.0067877,-0.0209075,0.0033362,0.058 126|PG=C01 [X(C2H4)]|NImag=0||0.17164318,0.11253037,0.87382002,-0.0792 2960,-0.01078206,0.39352583,-0.07301149,-0.09160427,0.00802301,0.17157 049,-0.09161139,-0.62724709,0.02528032,0.11247117,0.87401069,0.0080151 5,0.02523414,-0.07160623,-0.07903214,-0.01023113,0.39340283,-0.0611975 8,-0.02658655,0.04696372,0.00275165,-0.00912755,0.00702336,0.04734228, -0.02571947,-0.07556637,0.07095823,-0.01369467,-0.02936441,0.02857623, 0.03848638,0.10223021,0.04740420,0.07391279,-0.16690559,0.00474448,0.0 1313338,-0.00331908,-0.06304359,-0.09069378,0.19098306,0.00636941,-0.0 0308585,-0.00216046,-0.04647725,0.01780711,0.01916957,-0.00389481,0.00 044982,-0.00151991,0.02898136,0.00149276,-0.03665831,-0.02633892,0.016 92647,-0.10539109,-0.08791096,0.00049701,-0.00057794,0.00022816,-0.015 69258,0.13938545,0.00012041,-0.01090624,0.00035336,0.01873014,-0.09086 840,-0.15176111,-0.00149790,0.00038323,0.00083480,-0.02787489,0.110789 06,0.17216628,-0.04655304,0.01789707,0.01935770,0.00637999,-0.00306783 ,-0.00213750,0.00610983,0.00229385,0.00965287,0.00889977,-0.00178079,0 .00273715,0.02907024,0.01701455,-0.10497801,-0.08772420,0.00151081,-0. 03671026,-0.02639633,-0.00145212,0.00605188,0.00362847,-0.00177853,-0. 00279982,-0.00034223,-0.01579229,0.13902288,0.01892167,-0.09064238,-0. 15199843,0.00013149,-0.01099359,0.00030738,0.00779390,-0.00901802,-0.0 2213819,0.00274235,-0.00034644,0.00055976,-0.02808572,0.11061050,0.172 43163,0.00274960,-0.00915075,0.00704567,-0.06121333,-0.02647150,0.0469 6158,0.00888858,-0.00181592,0.00276196,0.00612149,-0.00144287,0.007785 04,-0.00390682,0.00049756,-0.00150373,0.04736043,-0.01370685,-0.029370 31,0.02860662,-0.02560952,-0.07529790,0.07072804,-0.00181716,-0.002773 34,-0.00020905,0.00230003,0.00604173,-0.00905539,0.00044999,-0.0005866 3,0.00038996,0.03838351,0.10198647,0.00476821,0.01318376,-0.00336899,0 .04740305,0.07367942,-0.16702384,0.00276048,-0.00020591,0.00054502,0.0 0964334,0.00357910,-0.02215308,-0.00152453,0.00022380,0.00083786,-0.06 305054,-0.09046019,0.19116307||0.00027578,0.00039294,-0.00017838,-0.00 014439,-0.00033682,-0.00003917,-0.00004685,0.00001829,0.00003104,-0.00 000127,-0.00002258,0.00003031,-0.00009077,-0.00003454,0.00008535,0.000 00751,-0.00001730,0.00007085|||@ ALTHOUGH J.J. COULD DIAGNOSE THE FAULTS OF AN APPARATUS WITH UNCANNY ACCURACY, IT WAS JUST AS WELL NOT TO LET HIM HANDLE IT. -- GEORGE THOMPSON, ABOUT HIS FATHER Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 12 10:15:55 2017.