Entering Link 1 = C:\G09W\l1.exe PID= 3112. 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 04-Dec-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4010\Courses\Year 3\Labs\Computational\Module 3\Diels Al der\ETHENE_OPT.chk --------------------------- # opt am1 geom=connectivity --------------------------- 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=700000,71=1/1,2,3; 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; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; 1/14=-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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.65055 -0.52732 0.00001 H -1.24269 0.41208 0.00001 H -1.24269 -1.46673 0.00005 C 0.70465 -0.52732 0.00001 H 1.1836 0.47454 0.00004 H 1.29656 -1.46634 -0.00005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1105 estimate D2E/DX2 ! ! R2 R(1,3) 1.1105 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.1105 estimate D2E/DX2 ! ! R5 R(4,6) 1.11 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.5502 estimate D2E/DX2 ! ! A2 A(2,1,4) 122.2249 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.2249 estimate D2E/DX2 ! ! A4 A(1,4,5) 115.5502 estimate D2E/DX2 ! ! A5 A(1,4,6) 122.2249 estimate D2E/DX2 ! ! A6 A(5,4,6) 122.2249 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0017 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9961 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -179.996 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0063 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 -0.650546 -0.527322 0.000010 2 1 0 -1.242691 0.412082 0.000010 3 1 0 -1.242691 -1.466726 0.000049 4 6 0 0.704654 -0.527322 0.000010 5 1 0 1.183596 0.474542 0.000039 6 1 0 1.296555 -1.466339 -0.000054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110457 0.000000 3 H 1.110457 1.878808 0.000000 4 C 1.355200 2.162090 2.162090 0.000000 5 H 2.089930 2.427090 3.107312 1.110457 0.000000 6 H 2.161702 3.158518 2.539246 1.110000 1.944165 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 -0.670488 -0.006678 0.000000 2 1 0 -1.266480 0.930290 0.000000 3 1 0 -1.258775 -0.948502 0.000039 4 6 0 0.684701 -0.001120 0.000000 5 1 0 1.159530 1.002699 0.000029 6 1 0 1.280448 -0.937702 -0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 137.3766849 29.3125356 24.1578847 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.9737526694 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878938. SCF Done: E(RAM1) = 0.293499892735E-01 A.U. after 10 cycles Convg = 0.9327D-08 -V/T = 1.0042 ********************************************************************** 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 -- -1.20126 -0.79629 -0.58018 -0.51484 -0.43869 Alpha occ. eigenvalues -- -0.38001 Alpha virt. eigenvalues -- 0.04929 0.15082 0.15664 0.17953 0.20367 Alpha virt. eigenvalues -- 0.20991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.229745 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.888770 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891678 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.223120 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.889246 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877441 Mulliken atomic charges: 1 1 C -0.229745 2 H 0.111230 3 H 0.108322 4 C -0.223120 5 H 0.110754 6 H 0.122559 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010193 4 C 0.010193 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0087 Y= 0.0041 Z= 0.0000 Tot= 0.0096 N-N= 2.697375266941D+01 E-N=-3.902364262615D+01 KE=-7.042612821439D+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 0.027611725 -0.006249339 0.000003676 2 1 0.005093881 -0.008640392 0.000000761 3 1 0.004490859 0.008614795 -0.000002936 4 6 -0.041663027 0.005890006 -0.000003442 5 1 0.007126803 -0.012905411 -0.000001310 6 1 -0.002660242 0.013290340 0.000003252 ------------------------------------------------------------------- Cartesian Forces: Max 0.041663027 RMS 0.013266497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037196466 RMS 0.011927094 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 0.32552 R2 0.00000 0.32552 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.32552 R5 0.00000 0.00000 0.00000 0.00000 0.32600 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 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.32552 0.32552 0.32552 Eigenvalues --- 0.32600 0.53930 RFO step: Lambda=-5.77345188D-03 EMin= 2.68137385D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03991630 RMS(Int)= 0.00128809 Iteration 2 RMS(Cart)= 0.00129897 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09846 -0.01003 0.00000 -0.03026 -0.03026 2.06820 R2 2.09846 -0.00968 0.00000 -0.02923 -0.02923 2.06923 R3 2.56096 -0.03720 0.00000 -0.06824 -0.06824 2.49272 R4 2.09846 -0.00857 0.00000 -0.02587 -0.02587 2.07259 R5 2.09760 -0.01266 0.00000 -0.03816 -0.03816 2.05943 A1 2.01673 -0.00076 0.00000 -0.00461 -0.00461 2.01212 A2 2.13323 -0.00014 0.00000 -0.00084 -0.00084 2.13239 A3 2.13323 0.00090 0.00000 0.00545 0.00545 2.13868 A4 2.01673 0.01340 0.00000 0.08084 0.08084 2.09757 A5 2.13323 -0.00163 0.00000 -0.00982 -0.00982 2.12341 A6 2.13323 -0.01177 0.00000 -0.07102 -0.07102 2.06221 D1 0.00003 0.00000 0.00000 0.00000 0.00000 0.00003 D2 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D3 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D4 0.00011 0.00000 0.00000 -0.00010 -0.00010 0.00001 Item Value Threshold Converged? Maximum Force 0.037196 0.000450 NO RMS Force 0.011927 0.000300 NO Maximum Displacement 0.067778 0.001800 NO RMS Displacement 0.039890 0.001200 NO Predicted change in Energy=-2.945264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.643226 -0.529900 0.000021 2 1 0 -1.238940 0.388212 0.000028 3 1 0 -1.219208 -1.461163 0.000024 4 6 0 0.675734 -0.511473 -0.000001 5 1 0 1.213829 0.444224 0.000020 6 1 0 1.260688 -1.430985 -0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094443 0.000000 3 H 1.094991 1.849480 0.000000 4 C 1.319088 2.115516 2.119603 0.000000 5 H 2.097038 2.453409 3.090335 1.096769 0.000000 6 H 2.106381 3.091540 2.480080 1.089805 1.875794 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 -0.656525 -0.000865 0.000010 2 1 0 -1.238485 0.926026 0.000018 3 1 0 -1.246328 -0.923437 0.000014 4 6 0 0.662562 -0.002104 -0.000011 5 1 0 1.214846 0.945463 0.000010 6 1 0 1.233743 -0.930235 -0.000039 --------------------------------------------------------------------- Rotational constants (GHZ): 144.5303930 30.4943088 25.1813281 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2011991458 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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 (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878938. SCF Done: E(RAM1) = 0.267089125957E-01 A.U. after 10 cycles Convg = 0.3277D-08 -V/T = 1.0038 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 -0.010113223 -0.001279884 -0.000000658 2 1 -0.003011350 0.001784113 0.000000849 3 1 -0.002433540 -0.001565913 -0.000000388 4 6 0.003491694 0.004584107 0.000000963 5 1 0.005625578 -0.001347498 -0.000000978 6 1 0.006440841 -0.002174925 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.010113223 RMS 0.003631838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015571426 RMS 0.004953162 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.64D-03 DEPred=-2.95D-03 R= 8.97D-01 SS= 1.41D+00 RLast= 1.42D-01 DXNew= 5.0454D-01 4.2721D-01 Trust test= 8.97D-01 RLast= 1.42D-01 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33546 R2 0.00874 0.33316 R3 0.04454 0.03957 0.73538 R4 0.00624 0.00537 0.02904 0.32911 R5 0.01529 0.01360 0.06724 0.01000 0.34905 A1 -0.00369 -0.00349 -0.01443 -0.00295 -0.00490 A2 0.00270 0.00251 0.01088 0.00206 0.00370 A3 0.00099 0.00097 0.00356 0.00089 0.00120 A4 0.00473 0.00513 0.01281 0.00552 0.00418 A5 0.00476 0.00436 0.01984 0.00345 0.00677 A6 -0.00950 -0.00950 -0.03266 -0.00897 -0.01095 D1 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16012 A2 -0.00028 0.16031 A3 0.00016 -0.00004 0.15988 A4 0.00326 -0.00162 -0.00165 0.14211 A5 -0.00087 0.00077 0.00010 -0.00133 0.16164 A6 -0.00239 0.00084 0.00155 0.01922 -0.00031 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 0.14108 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.11847 0.16000 Eigenvalues --- 0.16000 0.16174 0.32505 0.32552 0.32560 Eigenvalues --- 0.34869 0.76223 RFO step: Lambda=-8.50092759D-04 EMin= 2.68137377D-02 Quartic linear search produced a step of -0.09187. Iteration 1 RMS(Cart)= 0.02310070 RMS(Int)= 0.00033372 Iteration 2 RMS(Cart)= 0.00030848 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06820 0.00314 0.00278 0.00148 0.00426 2.07246 R2 2.06923 0.00261 0.00268 0.00027 0.00295 2.07219 R3 2.49272 0.01557 0.00627 0.00999 0.01626 2.50898 R4 2.07259 0.00159 0.00238 -0.00178 0.00060 2.07319 R5 2.05943 0.00529 0.00351 0.00556 0.00907 2.06850 A1 2.01212 -0.00193 0.00042 -0.01203 -0.01160 2.00052 A2 2.13239 0.00128 0.00008 0.00704 0.00712 2.13951 A3 2.13868 0.00065 -0.00050 0.00498 0.00448 2.14316 A4 2.09757 0.00476 -0.00743 0.04666 0.03924 2.13680 A5 2.12341 0.00202 0.00090 0.00896 0.00986 2.13327 A6 2.06221 -0.00677 0.00652 -0.05562 -0.04909 2.01312 D1 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D2 -3.14157 0.00000 0.00000 -0.00003 -0.00002 3.14159 D3 -3.14157 0.00000 0.00000 -0.00003 -0.00003 3.14159 D4 0.00001 0.00000 0.00001 -0.00003 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.015571 0.000450 NO RMS Force 0.004953 0.000300 NO Maximum Displacement 0.059415 0.001800 NO RMS Displacement 0.023079 0.001200 NO Predicted change in Energy=-4.465436D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.653502 -0.529330 0.000021 2 1 0 -1.260919 0.383790 0.000040 3 1 0 -1.230467 -1.461823 0.000011 4 6 0 0.673969 -0.505058 0.000001 5 1 0 1.245270 0.431537 0.000006 6 1 0 1.274527 -1.420201 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096697 0.000000 3 H 1.096555 1.845864 0.000000 4 C 1.327693 2.129282 2.131262 0.000000 5 H 2.128051 2.506644 3.116743 1.097085 0.000000 6 H 2.123899 3.111731 2.505340 1.094603 1.851969 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 -0.663066 0.000219 0.000010 2 1 0 -1.253183 0.924614 0.000030 3 1 0 -1.257487 -0.921245 0.000001 4 6 0 0.664626 -0.000509 -0.000010 5 1 0 1.253462 0.925164 -0.000005 6 1 0 1.247847 -0.926797 -0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6892348 29.8938463 24.8331007 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1380668257 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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 (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878938. SCF Done: E(RAM1) = 0.262189601234E-01 A.U. after 9 cycles Convg = 0.7086D-08 -V/T = 1.0037 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 0.002775385 0.000580423 -0.000000673 2 1 -0.000732187 0.000881399 0.000000131 3 1 -0.000476158 -0.000982600 0.000000269 4 6 -0.004731858 0.000814102 0.000000516 5 1 0.000957203 0.000172266 -0.000000021 6 1 0.002207615 -0.001465591 -0.000000222 ------------------------------------------------------------------- Cartesian Forces: Max 0.004731858 RMS 0.001519604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002436524 RMS 0.000961785 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 Update second derivatives using D2CorX and points 1 2 3 DE= -4.90D-04 DEPred=-4.47D-04 R= 1.10D+00 SS= 1.41D+00 RLast= 6.80D-02 DXNew= 7.1847D-01 2.0405D-01 Trust test= 1.10D+00 RLast= 6.80D-02 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33330 R2 0.00713 0.33205 R3 0.03474 0.02898 0.79516 R4 0.00576 0.00517 0.02190 0.32929 R5 0.01065 0.01013 0.04467 0.00893 0.33919 A1 -0.00142 -0.00123 -0.02084 -0.00156 0.00007 A2 0.00120 0.00114 0.01145 0.00132 0.00047 A3 0.00022 0.00009 0.00939 0.00024 -0.00054 A4 -0.00315 -0.00251 0.02798 0.00090 -0.01285 A5 0.00243 0.00249 0.01236 0.00269 0.00183 A6 0.00072 0.00002 -0.04034 -0.00359 0.01102 D1 0.00000 0.00000 -0.00001 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16057 A2 0.00001 0.15986 A3 -0.00058 0.00013 0.16046 A4 0.00265 -0.00302 0.00038 0.14163 A5 0.00094 -0.00053 -0.00040 -0.00767 0.15934 A6 -0.00359 0.00356 0.00003 0.02604 0.00833 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 0.12563 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.09766 0.16000 Eigenvalues --- 0.16075 0.16238 0.32448 0.32552 0.32563 Eigenvalues --- 0.35042 0.80961 RFO step: Lambda=-5.11254629D-05 EMin= 2.68137376D-02 Quartic linear search produced a step of 0.10746. Iteration 1 RMS(Cart)= 0.00443975 RMS(Int)= 0.00002058 Iteration 2 RMS(Cart)= 0.00002191 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07246 0.00114 0.00046 0.00304 0.00349 2.07595 R2 2.07219 0.00109 0.00032 0.00293 0.00325 2.07543 R3 2.50898 -0.00158 0.00175 -0.00557 -0.00382 2.50515 R4 2.07319 0.00065 0.00006 0.00158 0.00165 2.07484 R5 2.06850 0.00244 0.00097 0.00712 0.00809 2.07659 A1 2.00052 -0.00001 -0.00125 0.00030 -0.00094 1.99957 A2 2.13951 0.00025 0.00076 0.00142 0.00218 2.14169 A3 2.14316 -0.00024 0.00048 -0.00172 -0.00124 2.14192 A4 2.13680 0.00029 0.00422 0.00244 0.00666 2.14346 A5 2.13327 0.00093 0.00106 0.00593 0.00699 2.14025 A6 2.01312 -0.00122 -0.00528 -0.00837 -0.01364 1.99947 D1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00001 0.00000 3.14159 D4 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.002437 0.000450 NO RMS Force 0.000962 0.000300 NO Maximum Displacement 0.010000 0.001800 NO RMS Displacement 0.004446 0.001200 NO Predicted change in Energy=-3.001569D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654607 -0.528330 0.000018 2 1 0 -1.264702 0.385227 0.000042 3 1 0 -1.231668 -1.462783 0.000012 4 6 0 0.670850 -0.504592 0.000002 5 1 0 1.249183 0.428703 0.000006 6 1 0 1.279819 -1.419310 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098545 0.000000 3 H 1.098273 1.848305 0.000000 4 C 1.325669 2.130290 2.130188 0.000000 5 H 2.130804 2.514261 3.119670 1.097957 0.000000 6 H 2.129753 3.119445 2.511863 1.098887 1.848266 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 -0.662841 0.000023 0.000008 2 1 0 -1.256650 0.924249 0.000032 3 1 0 -1.256372 -0.924057 0.000002 4 6 0 0.662828 0.000267 -0.000008 5 1 0 1.257611 0.923166 -0.000004 6 1 0 1.255491 -0.925099 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7890875 29.8876544 24.8316868 Standard basis: VSTO-6G (5D, 7F) There are 12 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1310314628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= F NBF= 12 NBsUse= 12 1.00D-04 NBFU= 12 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 (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) 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. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=878938. SCF Done: E(RAM1) = 0.261908648839E-01 A.U. after 8 cycles Convg = 0.6824D-08 -V/T = 1.0037 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 -0.000442147 0.000278447 0.000000414 2 1 0.000066817 -0.000140100 -0.000000227 3 1 -0.000008445 -0.000001906 -0.000000046 4 6 0.000467559 -0.000630106 -0.000000170 5 1 0.000025052 0.000175543 0.000000102 6 1 -0.000108836 0.000318121 -0.000000073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000630106 RMS 0.000242364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000381270 RMS 0.000153924 Search for a local minimum. Step number 4 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 4 DE= -2.81D-05 DEPred=-3.00D-05 R= 9.36D-01 SS= 1.41D+00 RLast= 1.98D-02 DXNew= 7.1847D-01 5.9406D-02 Trust test= 9.36D-01 RLast= 1.98D-02 DXMaxT set to 4.27D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.33707 R2 0.00787 0.33053 R3 0.02630 0.02382 0.80894 R4 0.00315 0.00187 0.02187 0.32642 R5 0.01889 0.01190 0.02661 0.00352 0.35710 A1 -0.00130 -0.00089 -0.02096 -0.00114 0.00042 A2 0.00107 0.00045 0.01064 0.00032 0.00016 A3 0.00023 0.00044 0.01032 0.00082 -0.00058 A4 0.00107 -0.00040 0.02276 0.00025 -0.00419 A5 0.00036 -0.00106 0.01085 -0.00108 -0.00258 A6 -0.00143 0.00146 -0.03361 0.00083 0.00677 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 D2 0.00000 0.00000 0.00000 0.00000 -0.00001 D3 0.00000 0.00000 -0.00001 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00001 A1 A2 A3 A4 A5 A1 0.16048 A2 0.00018 0.15956 A3 -0.00066 0.00026 0.16039 A4 0.00280 -0.00288 0.00009 0.14395 A5 0.00157 -0.00180 0.00023 -0.00810 0.15440 A6 -0.00437 0.00468 -0.00031 0.02416 0.01370 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 0.12214 D1 0.00000 0.02681 D2 0.00000 0.00000 0.02681 D3 0.00000 0.00000 0.00000 0.02681 D4 0.00000 0.00000 0.00000 0.00000 0.02681 ITU= 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.09743 0.15870 Eigenvalues --- 0.16003 0.16084 0.32479 0.32553 0.32607 Eigenvalues --- 0.36987 0.81774 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.72166555D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93783 0.06217 Iteration 1 RMS(Cart)= 0.00049294 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07595 -0.00015 -0.00022 -0.00023 -0.00045 2.07550 R2 2.07543 0.00001 -0.00020 0.00022 0.00002 2.07546 R3 2.50515 0.00038 0.00024 0.00029 0.00053 2.50568 R4 2.07484 0.00016 -0.00010 0.00058 0.00048 2.07532 R5 2.07659 -0.00033 -0.00050 -0.00044 -0.00094 2.07565 A1 1.99957 -0.00002 0.00006 -0.00009 -0.00003 1.99954 A2 2.14169 0.00003 -0.00014 0.00025 0.00012 2.14181 A3 2.14192 -0.00001 0.00008 -0.00016 -0.00008 2.14184 A4 2.14346 -0.00016 -0.00041 -0.00077 -0.00119 2.14227 A5 2.14025 0.00017 -0.00043 0.00139 0.00096 2.14121 A6 1.99947 -0.00001 0.00085 -0.00062 0.00023 1.99970 D1 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D2 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000154 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-5.030445D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0985 -DE/DX = -0.0002 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3257 -DE/DX = 0.0004 ! ! R4 R(4,5) 1.098 -DE/DX = 0.0002 ! ! R5 R(4,6) 1.0989 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 114.5671 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.71 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7229 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.8112 -DE/DX = -0.0002 ! ! A5 A(1,4,6) 122.6275 -DE/DX = 0.0002 ! ! A6 A(5,4,6) 114.5613 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0004 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0003 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9999 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.654607 -0.528330 0.000018 2 1 0 -1.264702 0.385227 0.000042 3 1 0 -1.231668 -1.462783 0.000012 4 6 0 0.670850 -0.504592 0.000002 5 1 0 1.249183 0.428703 0.000006 6 1 0 1.279819 -1.419310 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098545 0.000000 3 H 1.098273 1.848305 0.000000 4 C 1.325669 2.130290 2.130188 0.000000 5 H 2.130804 2.514261 3.119670 1.097957 0.000000 6 H 2.129753 3.119445 2.511863 1.098887 1.848266 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 -0.662841 0.000023 0.000008 2 1 0 -1.256650 0.924249 0.000032 3 1 0 -1.256372 -0.924057 0.000002 4 6 0 0.662828 0.000267 -0.000008 5 1 0 1.257611 0.923166 -0.000004 6 1 0 1.255491 -0.925099 -0.000027 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7890875 29.8876544 24.8316868 ********************************************************************** 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 -- -1.21858 -0.80433 -0.58046 -0.52562 -0.43491 Alpha occ. eigenvalues -- -0.38783 Alpha virt. eigenvalues -- 0.05289 0.14735 0.16155 0.18678 0.20429 Alpha virt. eigenvalues -- 0.21289 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217963 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891058 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890971 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217971 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890855 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891182 Mulliken atomic charges: 1 1 C -0.217963 2 H 0.108942 3 H 0.109029 4 C -0.217971 5 H 0.109145 6 H 0.108818 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000008 4 C -0.000008 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 N-N= 2.713103146281D+01 E-N=-3.922145243310D+01 KE=-7.084794388870D+00 1|1|UNPC-CHWS-274|FOpt|RAM1|ZDO|C2H4|LL4010|04-Dec-2012|0||# opt am1 g eom=connectivity||Title Card Required||0,1|C,-0.6546065895,-0.52832969 11,0.0000176343|H,-1.2647016647,0.3852267452,0.0000415718|H,-1.2316675 656,-1.4627834201,0.0000123402|C,0.6708498604,-0.5045922364,0.00000202 43|H,1.2491833636,0.4287025745,0.0000058224|H,1.2798191358,-1.41930968 2,-0.000016923||Version=EM64W-G09RevC.01|State=1-A|HF=0.0261909|RMSD=6 .824e-009|RMSF=2.424e-004|Dipole=0.0000108,-0.0001251,0.000001|PG=C01 [X(C2H4)]||@ GOOD SENSE ABOUT TRIVIALITIES IS BETTER THAN NONSENSE ABOUT THINGS THAT MATTER -- MAX BEERBOHM Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 04 20:17:14 2012.