Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3256. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\ Week 2 The Diels Alder Cycloaddition\cis-butadiene\butene_AM1_SE.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt freq pddg geom=connectivity integral=grid=ultrafine --------------------------------------------------------- 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=4000000,71=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; 1/14=-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=4000000,71=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; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.58533 1.43713 0. H -3.05217 0.50942 0. H -4.65533 1.43713 0. C -2.91005 2.6121 0. H -3.44322 3.53981 0. H -1.84005 2.6121 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 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 -3.585329 1.437126 0.000000 2 1 0 -3.052165 0.509421 0.000000 3 1 0 -4.655329 1.437126 0.000000 4 6 0 -2.910055 2.612103 0.000000 5 1 0 -3.443219 3.539808 0.000000 6 1 0 -1.840055 2.612103 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.677600 0.000000 2 1 0 -0.924521 -1.216266 0.000000 3 1 0 0.927705 -1.210764 0.000000 4 6 0 0.000000 0.677600 0.000000 5 1 0 0.924521 1.216266 0.000000 6 1 0 -0.927705 1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648690 29.8053188 24.7569805 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7449189056 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= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=5.36D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPDDG) = 0.256856772720E-01 A.U. after 10 cycles NFock= 9 Conv=0.43D-08 -V/T= 1.0036 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.23802 -0.79233 -0.60504 -0.55034 -0.44818 Alpha occ. eigenvalues -- -0.38717 Alpha virt. eigenvalues -- 0.03549 0.12892 0.15240 0.16591 0.20775 Alpha virt. eigenvalues -- 0.21501 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.250576 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.874352 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.875071 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250576 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.874352 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875071 Mulliken charges: 1 1 C -0.250576 2 H 0.125648 3 H 0.124929 4 C -0.250576 5 H 0.125648 6 H 0.124929 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.674491890564D+01 E-N=-3.822199114876D+01 KE=-7.174332863380D+00 Symmetry AG KE=-3.974238643292D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.463702312504D-01 Symmetry BU KE=-2.553723988838D+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 0.026201862 0.046732855 0.000000000 2 1 0.001560771 -0.011447134 0.000000000 3 1 -0.010757446 -0.004673561 0.000000000 4 6 -0.026201862 -0.046732855 0.000000000 5 1 -0.001560771 0.011447134 0.000000000 6 1 0.010757446 0.004673561 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.046732855 RMS 0.018683133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035014580 RMS 0.010948262 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37230 R5 0.00000 0.00000 0.00000 0.00000 0.37230 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 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.53930 RFO step: Lambda=-4.15799985D-03 EMin= 2.68137391D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01430757 RMS(Int)= 0.00029257 Iteration 2 RMS(Cart)= 0.00032752 RMS(Int)= 0.00000005 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.65D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01070 0.00000 0.02843 0.02843 2.05044 R2 2.02201 0.01076 0.00000 0.02858 0.02858 2.05058 R3 2.56096 -0.03501 0.00000 -0.06443 -0.06443 2.49653 R4 2.02201 0.01070 0.00000 0.02843 0.02843 2.05044 R5 2.02201 0.01076 0.00000 0.02858 0.02858 2.05058 A1 2.09241 -0.00608 0.00000 -0.03705 -0.03705 2.05536 A2 2.09836 0.00271 0.00000 0.01654 0.01654 2.11489 A3 2.09241 0.00337 0.00000 0.02051 0.02051 2.11293 A4 2.09836 0.00271 0.00000 0.01654 0.01654 2.11489 A5 2.09241 0.00337 0.00000 0.02051 0.02051 2.11293 A6 2.09241 -0.00608 0.00000 -0.03705 -0.03705 2.05536 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 0.035015 0.000450 NO RMS Force 0.010948 0.000300 NO Maximum Displacement 0.028650 0.001800 NO RMS Displacement 0.014323 0.001200 NO Predicted change in Energy=-2.102978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.577496 1.452287 0.000000 2 1 0 -3.053565 0.502120 0.000000 3 1 0 -4.662414 1.431281 0.000000 4 6 0 -2.917888 2.596942 0.000000 5 1 0 -3.441819 3.547109 0.000000 6 1 0 -1.832970 2.617947 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085044 0.000000 3 H 1.085121 1.857885 0.000000 4 C 1.321105 2.099211 2.098127 0.000000 5 H 2.099211 3.069641 2.442658 1.085044 0.000000 6 H 2.098127 2.442658 3.068213 1.085121 1.857885 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.660553 0.000000 2 1 0 -0.928358 -1.222222 0.000000 3 1 0 0.929526 -1.220436 0.000000 4 6 0 0.000000 0.660553 0.000000 5 1 0 0.928358 1.222222 0.000000 6 1 0 -0.929526 1.220436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 145.2762070 30.6565570 25.3146044 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7781230565 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= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\butene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000402 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BU) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=1.96D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPDDG) = 0.235651187332E-01 A.U. after 9 cycles NFock= 8 Conv=0.10D-09 -V/T= 1.0033 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 -0.001588276 -0.002275713 0.000000000 2 1 -0.001993779 -0.002777411 0.000000000 3 1 -0.001378354 -0.003216876 0.000000000 4 6 0.001588276 0.002275713 0.000000000 5 1 0.001993779 0.002777411 0.000000000 6 1 0.001378354 0.003216876 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003216876 RMS 0.001874946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009642098 RMS 0.003232104 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= -2.12D-03 DEPred=-2.10D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 5.0454D-01 3.2220D-01 Trust test= 1.01D+00 RLast= 1.07D-01 DXMaxT set to 3.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36566 R2 -0.00660 0.36575 R3 -0.01022 -0.01067 0.72775 R4 -0.00664 -0.00660 -0.01022 0.36566 R5 -0.00660 -0.00655 -0.01067 -0.00660 0.36575 A1 0.01127 0.01131 -0.03077 0.01127 0.01131 A2 -0.00531 -0.00533 0.01508 -0.00531 -0.00533 A3 -0.00596 -0.00598 0.01569 -0.00596 -0.00598 A4 -0.00531 -0.00533 0.01508 -0.00531 -0.00533 A5 -0.00596 -0.00598 0.01569 -0.00596 -0.00598 A6 0.01127 0.01131 -0.03077 0.01127 0.01131 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 0.15223 A2 0.00352 0.15841 A3 0.00425 -0.00193 0.15768 A4 0.00352 -0.00159 -0.00193 0.15841 A5 0.00425 -0.00193 -0.00232 -0.00193 0.15768 A6 -0.00777 0.00352 0.00425 0.00352 0.00425 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 0.15223 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 0.12558 0.16000 Eigenvalues --- 0.16000 0.16001 0.35066 0.37230 0.37230 Eigenvalues --- 0.37230 0.73404 RFO step: Lambda=-5.43729567D-04 EMin= 2.68137391D-02 Quartic linear search produced a step of 0.00517. Iteration 1 RMS(Cart)= 0.01964509 RMS(Int)= 0.00014199 Iteration 2 RMS(Cart)= 0.00014598 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05044 0.00147 0.00015 0.00746 0.00760 2.05804 R2 2.05058 0.00144 0.00015 0.00740 0.00754 2.05813 R3 2.49653 0.00964 -0.00033 0.01001 0.00968 2.50621 R4 2.05044 0.00147 0.00015 0.00746 0.00760 2.05804 R5 2.05058 0.00144 0.00015 0.00740 0.00754 2.05813 A1 2.05536 -0.00429 -0.00019 -0.03138 -0.03157 2.02379 A2 2.11489 0.00204 0.00009 0.01479 0.01487 2.12977 A3 2.11293 0.00225 0.00011 0.01659 0.01670 2.12963 A4 2.11489 0.00204 0.00009 0.01479 0.01487 2.12977 A5 2.11293 0.00225 0.00011 0.01659 0.01670 2.12963 A6 2.05536 -0.00429 -0.00019 -0.03138 -0.03157 2.02379 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 0.009642 0.000450 NO RMS Force 0.003232 0.000300 NO Maximum Displacement 0.037218 0.001800 NO RMS Displacement 0.019669 0.001200 NO Predicted change in Energy=-2.731254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.579091 1.450251 0.000000 2 1 0 -3.067990 0.488563 0.000000 3 1 0 -4.667518 1.411586 0.000000 4 6 0 -2.916293 2.598978 0.000000 5 1 0 -3.427394 3.560666 0.000000 6 1 0 -1.827866 2.637642 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089068 0.000000 3 H 1.089113 1.846744 0.000000 4 C 1.326227 2.115861 2.115819 0.000000 5 H 2.115861 3.093055 2.481220 1.089068 0.000000 6 H 2.115819 2.481220 3.093031 1.089113 1.846744 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663113 0.000000 2 1 0 -0.923313 -1.240662 0.000000 3 1 0 0.923432 -1.240558 0.000000 4 6 0 0.000000 0.663113 0.000000 5 1 0 0.923313 1.240662 0.000000 6 1 0 -0.923432 1.240558 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 147.0342577 30.1576812 25.0249097 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7202998834 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= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\butene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000194 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (BU) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=4.81D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPDDG) = 0.232352702294E-01 A.U. after 8 cycles NFock= 7 Conv=0.49D-08 -V/T= 1.0032 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 0.000381272 0.000734663 0.000000000 2 1 -0.001529284 0.000411271 0.000000000 3 1 0.001147487 -0.001124216 0.000000000 4 6 -0.000381272 -0.000734663 0.000000000 5 1 0.001529284 -0.000411271 0.000000000 6 1 -0.001147487 0.001124216 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001529284 RMS 0.000800940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001592715 RMS 0.000909122 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= -3.30D-04 DEPred=-2.73D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-02 DXNew= 5.4188D-01 1.7279D-01 Trust test= 1.21D+00 RLast= 5.76D-02 DXMaxT set to 3.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38368 R2 0.01156 0.38405 R3 0.00943 0.00925 0.74809 R4 0.01138 0.01156 0.00943 0.38368 R5 0.01156 0.01175 0.00925 0.01156 0.38405 A1 0.00760 0.00744 -0.02255 0.00760 0.00744 A2 -0.00390 -0.00382 0.01073 -0.00390 -0.00382 A3 -0.00370 -0.00361 0.01182 -0.00370 -0.00361 A4 -0.00390 -0.00382 0.01073 -0.00390 -0.00382 A5 -0.00370 -0.00361 0.01182 -0.00370 -0.00361 A6 0.00760 0.00744 -0.02255 0.00760 0.00744 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 0.13527 A2 0.01177 0.15440 A3 0.01296 -0.00618 0.15322 A4 0.01177 -0.00560 -0.00618 0.15440 A5 0.01296 -0.00618 -0.00678 -0.00618 0.15322 A6 -0.02473 0.01177 0.01296 0.01177 0.01296 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 0.13527 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 0.08127 0.16000 Eigenvalues --- 0.16000 0.16002 0.37230 0.37230 0.37230 Eigenvalues --- 0.41985 0.75127 RFO step: Lambda=-6.36651191D-05 EMin= 2.68137391D-02 Quartic linear search produced a step of 0.28074. Iteration 1 RMS(Cart)= 0.00963195 RMS(Int)= 0.00004679 Iteration 2 RMS(Cart)= 0.00004694 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.73D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05804 -0.00108 0.00213 -0.00365 -0.00151 2.05653 R2 2.05813 -0.00111 0.00212 -0.00372 -0.00160 2.05652 R3 2.50621 -0.00002 0.00272 -0.00435 -0.00163 2.50458 R4 2.05804 -0.00108 0.00213 -0.00365 -0.00151 2.05653 R5 2.05813 -0.00111 0.00212 -0.00372 -0.00160 2.05652 A1 2.02379 -0.00159 -0.00886 -0.00982 -0.01869 2.00510 A2 2.12977 0.00079 0.00418 0.00490 0.00908 2.13885 A3 2.12963 0.00080 0.00469 0.00492 0.00961 2.13924 A4 2.12977 0.00079 0.00418 0.00490 0.00908 2.13885 A5 2.12963 0.00080 0.00469 0.00492 0.00961 2.13924 A6 2.02379 -0.00159 -0.00886 -0.00982 -0.01869 2.00510 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 0.001593 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.018541 0.001800 NO RMS Displacement 0.009632 0.001200 NO Predicted change in Energy=-4.753258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578970 1.450678 0.000000 2 1 0 -3.077149 0.485018 0.000000 3 1 0 -4.666136 1.401775 0.000000 4 6 0 -2.916414 2.598550 0.000000 5 1 0 -3.418235 3.564211 0.000000 6 1 0 -1.829248 2.647454 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088267 0.000000 3 H 1.088265 1.834482 0.000000 4 C 1.325365 2.119636 2.119858 0.000000 5 H 2.119636 3.098027 2.496675 1.088267 0.000000 6 H 2.119858 2.496675 3.098329 1.088265 1.834482 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662682 0.000000 2 1 0 -0.917357 -1.248159 0.000000 3 1 0 0.917125 -1.248516 0.000000 4 6 0 0.000000 0.662682 0.000000 5 1 0 0.917357 1.248159 0.000000 6 1 0 -0.917125 1.248516 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.0065015 30.0432583 25.0022162 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7202913170 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= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\butene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000058 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=6.22D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPDDG) = 0.231809376077E-01 A.U. after 8 cycles NFock= 7 Conv=0.19D-08 -V/T= 1.0032 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 -0.000293798 -0.000594750 0.000000000 2 1 -0.000384772 0.000461300 0.000000000 3 1 0.000593733 -0.000081439 0.000000000 4 6 0.000293798 0.000594750 0.000000000 5 1 0.000384772 -0.000461300 0.000000000 6 1 -0.000593733 0.000081439 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000594750 RMS 0.000359018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000589473 RMS 0.000317969 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.43D-05 DEPred=-4.75D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 5.4188D-01 9.7687D-02 Trust test= 1.14D+00 RLast= 3.26D-02 DXMaxT set to 3.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37664 R2 0.00435 0.37667 R3 0.02111 0.02106 0.75931 R4 0.00434 0.00435 0.02111 0.37664 R5 0.00435 0.00436 0.02106 0.00435 0.37667 A1 -0.00232 -0.00252 -0.01998 -0.00232 -0.00252 A2 0.00101 0.00110 0.00924 0.00101 0.00110 A3 0.00132 0.00141 0.01075 0.00132 0.00141 A4 0.00101 0.00110 0.00924 0.00101 0.00110 A5 0.00132 0.00141 0.01075 0.00132 0.00141 A6 -0.00232 -0.00252 -0.01998 -0.00232 -0.00252 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 0.13304 A2 0.01327 0.15348 A3 0.01369 -0.00675 0.15305 A4 0.01327 -0.00652 -0.00675 0.15348 A5 0.01369 -0.00675 -0.00695 -0.00675 0.15305 A6 -0.02696 0.01327 0.01369 0.01327 0.01369 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 0.13304 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 0.07722 0.16000 Eigenvalues --- 0.16000 0.16003 0.37230 0.37230 0.37230 Eigenvalues --- 0.38503 0.76589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.61037218D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14765 -0.14765 Iteration 1 RMS(Cart)= 0.00143927 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000102 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.86D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05653 -0.00059 -0.00022 -0.00134 -0.00156 2.05497 R2 2.05652 -0.00059 -0.00024 -0.00133 -0.00157 2.05495 R3 2.50458 0.00023 -0.00024 0.00054 0.00030 2.50488 R4 2.05653 -0.00059 -0.00022 -0.00134 -0.00156 2.05497 R5 2.05652 -0.00059 -0.00024 -0.00133 -0.00157 2.05495 A1 2.00510 -0.00016 -0.00276 0.00059 -0.00217 2.00294 A2 2.13885 0.00010 0.00134 -0.00014 0.00120 2.14005 A3 2.13924 0.00006 0.00142 -0.00046 0.00096 2.14020 A4 2.13885 0.00010 0.00134 -0.00014 0.00120 2.14005 A5 2.13924 0.00006 0.00142 -0.00046 0.00096 2.14020 A6 2.00510 -0.00016 -0.00276 0.00059 -0.00217 2.00294 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 0.000589 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.002781 0.001800 NO RMS Displacement 0.001439 0.001200 NO Predicted change in Energy=-2.408564D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.578970 1.450585 0.000000 2 1 0 -3.078620 0.485090 0.000000 3 1 0 -4.665253 1.400596 0.000000 4 6 0 -2.916414 2.598644 0.000000 5 1 0 -3.416764 3.564138 0.000000 6 1 0 -1.830131 2.648633 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087442 0.000000 3 H 1.087433 1.831817 0.000000 4 C 1.325526 2.119768 2.119848 0.000000 5 H 2.119768 3.097560 2.497928 1.087442 0.000000 6 H 2.119848 2.497928 3.097663 1.087433 1.831817 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662763 0.000000 2 1 0 -0.915957 -1.248896 0.000000 3 1 0 0.915860 -1.249031 0.000000 4 6 0 0.000000 0.662763 0.000000 5 1 0 0.915957 1.248896 0.000000 6 1 0 -0.915860 1.249031 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.4403322 30.0274262 25.0034245 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7234089509 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= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\butene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000025 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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. Fock symm off for IB=4 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=8.87D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPDDG) = 0.231783281011E-01 A.U. after 7 cycles NFock= 6 Conv=0.15D-08 -V/T= 1.0032 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 0.000007526 -0.000027450 0.000000000 2 1 -0.000032514 0.000078394 0.000000000 3 1 0.000080385 0.000018887 0.000000000 4 6 -0.000007526 0.000027450 0.000000000 5 1 0.000032514 -0.000078394 0.000000000 6 1 -0.000080385 -0.000018887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080385 RMS 0.000040595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088172 RMS 0.000049143 Search for a local minimum. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.61D-06 DEPred=-2.41D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-03 DXNew= 5.4188D-01 1.4702D-02 Trust test= 1.08D+00 RLast= 4.90D-03 DXMaxT set to 3.22D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36125 R2 -0.01072 0.36192 R3 0.01277 0.01236 0.78080 R4 -0.01105 -0.01072 0.01277 0.36125 R5 -0.01072 -0.01038 0.01236 -0.01072 0.36192 A1 -0.00096 -0.00097 -0.02435 -0.00096 -0.00097 A2 0.00142 0.00142 0.01119 0.00142 0.00142 A3 -0.00045 -0.00045 0.01316 -0.00045 -0.00045 A4 0.00142 0.00142 0.01119 0.00142 0.00142 A5 -0.00045 -0.00045 0.01316 -0.00045 -0.00045 A6 -0.00096 -0.00097 -0.02435 -0.00096 -0.00097 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 0.13380 A2 0.01308 0.15342 A3 0.01311 -0.00651 0.15340 A4 0.01308 -0.00658 -0.00651 0.15342 A5 0.01311 -0.00651 -0.00660 -0.00651 0.15340 A6 -0.02620 0.01308 0.01311 0.01308 0.01311 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 0.13380 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 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.07886 0.15975 Eigenvalues --- 0.16000 0.16000 0.32812 0.37230 0.37230 Eigenvalues --- 0.37232 0.78475 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-5.82543282D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.16333 -0.18964 0.02632 Iteration 1 RMS(Cart)= 0.00017978 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.04D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05497 -0.00008 -0.00022 -0.00004 -0.00025 2.05471 R2 2.05495 -0.00008 -0.00021 -0.00003 -0.00024 2.05471 R3 2.50488 -0.00009 0.00009 -0.00018 -0.00009 2.50479 R4 2.05497 -0.00008 -0.00022 -0.00004 -0.00025 2.05471 R5 2.05495 -0.00008 -0.00021 -0.00003 -0.00024 2.05471 A1 2.00294 0.00002 0.00014 0.00003 0.00016 2.00310 A2 2.14005 0.00000 -0.00004 0.00002 -0.00002 2.14003 A3 2.14020 -0.00002 -0.00010 -0.00005 -0.00014 2.14006 A4 2.14005 0.00000 -0.00004 0.00002 -0.00002 2.14003 A5 2.14020 -0.00002 -0.00010 -0.00005 -0.00014 2.14006 A6 2.00294 0.00002 0.00014 0.00003 0.00016 2.00310 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 0.000088 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-4.907042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0874 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3255 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0874 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0874 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 114.7598 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6157 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6245 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.6157 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.6245 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7598 -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 -3.578970 1.450585 0.000000 2 1 0 -3.078620 0.485090 0.000000 3 1 0 -4.665253 1.400596 0.000000 4 6 0 -2.916414 2.598644 0.000000 5 1 0 -3.416764 3.564138 0.000000 6 1 0 -1.830131 2.648633 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087442 0.000000 3 H 1.087433 1.831817 0.000000 4 C 1.325526 2.119768 2.119848 0.000000 5 H 2.119768 3.097560 2.497928 1.087442 0.000000 6 H 2.119848 2.497928 3.097663 1.087433 1.831817 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662763 0.000000 2 1 0 -0.915957 -1.248896 0.000000 3 1 0 0.915860 -1.249031 0.000000 4 6 0 0.000000 0.662763 0.000000 5 1 0 0.915957 1.248896 0.000000 6 1 0 -0.915860 1.249031 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.4403322 30.0274262 25.0034245 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.23832 -0.79087 -0.59706 -0.56079 -0.43710 Alpha occ. eigenvalues -- -0.39344 Alpha virt. eigenvalues -- 0.04177 0.12663 0.15357 0.15687 0.21135 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245278 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877371 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245278 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877351 Mulliken charges: 1 1 C -0.245278 2 H 0.122629 3 H 0.122649 4 C -0.245278 5 H 0.122629 6 H 0.122649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.672340895092D+01 E-N=-3.819103456275D+01 KE=-7.174236805234D+00 Symmetry AG KE=-3.978455787578D+00 Symmetry BG KE= 0.000000000000D+00 Symmetry AU KE=-6.549946650550D-01 Symmetry BU KE=-2.540786352602D+00 1|1| IMPERIAL COLLEGE-CHWS-279|FOpt|RPDDG|ZDO|C2H4|AL1913|15-Oct-2015| 0||# opt freq pddg geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-3.5789697907,1.4505850562,0.|H,-3.0786203852,0.485 090441,0.|H,-4.6652533949,1.4005955882,0.|C,-2.916414238,2.5986436938, 0.|H,-3.4167636435,3.564138309,0.|H,-1.8301306339,2.6486331618,0.||Ver sion=EM64W-G09RevD.01|State=1-AG|HF=0.0231783|RMSD=1.493e-009|RMSF=4.0 59e-005|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See 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 Thu Oct 15 13:51:11 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPDDG/ZDO Freq -------------------------------------------------------------- 1/10=4,29=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=4000000,70=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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\butene_AM1_SE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.5789697907,1.4505850562,0. H,0,-3.0786203852,0.485090441,0. H,0,-4.6652533949,1.4005955882,0. C,0,-2.916414238,2.5986436938,0. H,0,-3.4167636435,3.564138309,0. H,0,-1.8301306339,2.6486331618,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0874 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3255 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0874 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0874 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7598 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.6157 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.6245 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.6157 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.6245 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.7598 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 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 -3.578970 1.450585 0.000000 2 1 0 -3.078620 0.485090 0.000000 3 1 0 -4.665253 1.400596 0.000000 4 6 0 -2.916414 2.598644 0.000000 5 1 0 -3.416764 3.564138 0.000000 6 1 0 -1.830131 2.648633 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087442 0.000000 3 H 1.087433 1.831817 0.000000 4 C 1.325526 2.119768 2.119848 0.000000 5 H 2.119768 3.097560 2.497928 1.087442 0.000000 6 H 2.119848 2.497928 3.097663 1.087433 1.831817 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662763 0.000000 2 1 0 -0.915957 -1.248896 0.000000 3 1 0 0.915860 -1.249031 0.000000 4 6 0 0.000000 0.662763 0.000000 5 1 0 0.915957 1.248896 0.000000 6 1 0 -0.915860 1.249031 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.4403322 30.0274262 25.0034245 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7234089509 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= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\al1913\Year 3\Computational Lab Transition Structures\Week 2 The Diels Alder Cycloaddition\cis-butadiene\butene_AM1_SE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. 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(RPDDG) = 0.231783281012E-01 A.U. after 2 cycles NFock= 1 Conv=0.65D-10 -V/T= 1.0032 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=867471. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.53D-01 Max=2.88D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=3.19D-02 Max=1.27D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 12 RMS=3.22D-03 Max=1.48D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=2.53D-04 Max=1.05D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=3.55D-05 Max=1.29D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 11 RMS=4.52D-06 Max=1.99D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=5.68D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=3.39D-09 Max=1.81D-08 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.91 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 (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.23832 -0.79087 -0.59706 -0.56079 -0.43710 Alpha occ. eigenvalues -- -0.39344 Alpha virt. eigenvalues -- 0.04177 0.12663 0.15357 0.15687 0.21135 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245278 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877371 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.877351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.245278 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877371 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877351 Mulliken charges: 1 1 C -0.245278 2 H 0.122629 3 H 0.122649 4 C -0.245278 5 H 0.122629 6 H 0.122649 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 APT charges: 1 1 C -0.217212 2 H 0.108593 3 H 0.108619 4 C -0.217212 5 H 0.108593 6 H 0.108619 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 4 C 0.000000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 N-N= 2.672340895092D+01 E-N=-3.819103456285D+01 KE=-7.174236805244D+00 Symmetry AG KE=-3.978455787710D+00 Symmetry BG KE=-2.810580476544D-17 Symmetry AU KE=-6.549946650550D-01 Symmetry BU KE=-2.540786352479D+00 Exact polarizability: 13.267 0.000 27.599 0.000 0.000 3.858 Approx polarizability: 7.878 0.000 21.499 0.000 0.000 2.812 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0014 -0.0006 -0.0001 14.3009 18.1504 31.0802 Low frequencies --- 788.8535 879.9756 997.1333 Diagonal vibrational polarizability: 0.1687293 0.1943942 3.5239892 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 BU AU AU Frequencies -- 788.8535 879.9756 997.1333 Red. masses -- 1.0449 1.0078 1.1607 Frc consts -- 0.3831 0.4598 0.6800 IR Inten -- 2.0505 0.0000 130.1991 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 2 1 0.24 -0.44 0.00 0.00 0.00 0.50 0.00 0.00 0.50 3 1 0.24 0.44 0.00 0.00 0.00 -0.50 0.00 0.00 0.50 4 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 5 1 0.24 -0.44 0.00 0.00 0.00 0.50 0.00 0.00 0.50 6 1 0.24 0.44 0.00 0.00 0.00 -0.50 0.00 0.00 0.50 4 5 6 BG AG AG Frequencies -- 1051.8131 1075.5271 1200.7636 Red. masses -- 1.5322 1.5230 1.0196 Frc consts -- 0.9987 1.0380 0.8661 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.15 0.15 0.00 0.00 0.00 0.02 0.00 2 1 0.00 0.00 -0.49 -0.14 0.47 0.00 -0.26 0.43 0.00 3 1 0.00 0.00 -0.49 -0.14 -0.47 0.00 0.26 0.43 0.00 4 6 0.00 0.00 -0.15 -0.15 0.00 0.00 0.00 -0.02 0.00 5 1 0.00 0.00 0.49 0.14 -0.47 0.00 0.26 -0.43 0.00 6 1 0.00 0.00 0.49 0.14 0.47 0.00 -0.26 -0.43 0.00 7 8 9 BU AG BU Frequencies -- 1210.5841 1792.6170 2976.1692 Red. masses -- 1.1057 5.5090 1.0533 Frc consts -- 0.9547 10.4303 5.4970 IR Inten -- 4.5184 0.0000 36.6736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.45 0.00 0.00 -0.05 0.00 2 1 0.30 -0.40 0.00 0.38 0.08 0.00 0.42 0.27 0.00 3 1 -0.30 -0.40 0.00 -0.38 0.08 0.00 -0.42 0.27 0.00 4 6 0.00 0.07 0.00 0.00 -0.45 0.00 0.00 -0.05 0.00 5 1 0.30 -0.40 0.00 -0.38 -0.08 0.00 0.42 0.27 0.00 6 1 -0.30 -0.40 0.00 0.38 -0.08 0.00 -0.42 0.27 0.00 10 11 12 AG AG BU Frequencies -- 3007.8307 3068.9414 3078.4692 Red. masses -- 1.1044 1.1198 1.1152 Frc consts -- 5.8869 6.2139 6.2270 IR Inten -- 0.0000 0.0000 28.1910 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 -0.07 0.00 0.00 0.07 0.00 0.00 2 1 -0.42 -0.27 0.00 0.42 0.27 0.00 -0.42 -0.27 0.00 3 1 0.42 -0.27 0.00 0.42 -0.27 0.00 -0.42 0.27 0.00 4 6 0.00 -0.07 0.00 0.07 0.00 0.00 0.07 0.00 0.00 5 1 0.42 0.27 0.00 -0.42 -0.27 0.00 -0.42 -0.27 0.00 6 1 -0.42 0.27 0.00 -0.42 0.27 0.00 -0.42 0.27 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 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 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 -- 12.07667 60.10309 72.17976 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.17200 1.44109 1.19997 Rotational constants (GHZ): 149.44033 30.02743 25.00342 Zero-point vibrational energy 126377.6 (Joules/Mol) 30.20496 (Kcal/Mol) Vibrational temperatures: 1134.98 1266.09 1434.65 1513.32 1547.44 (Kelvin) 1727.63 1741.76 2579.17 4282.04 4327.59 4415.52 4429.23 Zero-point correction= 0.048135 (Hartree/Particle) Thermal correction to Energy= 0.051236 Thermal correction to Enthalpy= 0.052180 Thermal correction to Gibbs Free Energy= 0.026599 Sum of electronic and zero-point Energies= 0.071313 Sum of electronic and thermal Energies= 0.074415 Sum of electronic and thermal Enthalpies= 0.075359 Sum of electronic and thermal Free Energies= 0.049777 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 32.151 8.594 53.841 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.222 Vibrational 30.374 2.632 0.691 Q Log10(Q) Ln(Q) Total Bot 0.582614D-12 -12.234619 -28.171252 Total V=0 0.804905D+10 9.905745 22.808820 Vib (Bot) 0.770929D-22 -22.112985 -50.917031 Vib (V=0) 0.106507D+01 0.027379 0.063041 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.129553D+04 3.112446 7.166672 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007526 -0.000027450 0.000000000 2 1 -0.000032514 0.000078394 0.000000000 3 1 0.000080385 0.000018887 0.000000000 4 6 -0.000007526 0.000027450 0.000000000 5 1 0.000032514 -0.000078394 0.000000000 6 1 -0.000080385 -0.000018887 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080385 RMS 0.000040595 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088172 RMS 0.000049143 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 0.32286 R2 0.00009 0.32288 R3 0.00675 0.00676 0.77893 R4 0.00003 0.00074 0.00675 0.32286 R5 0.00074 0.00003 0.00676 0.00009 0.32288 A1 0.00121 0.00120 -0.01873 -0.00047 -0.00047 A2 0.00477 -0.00598 0.00936 0.00059 -0.00012 A3 -0.00598 0.00477 0.00937 -0.00012 0.00059 A4 0.00059 -0.00012 0.00936 0.00477 -0.00598 A5 -0.00012 0.00059 0.00937 -0.00598 0.00477 A6 -0.00047 -0.00047 -0.01873 0.00121 0.00120 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 0.04975 A2 -0.02487 0.06362 A3 -0.02487 -0.03874 0.06362 A4 -0.00134 0.00384 -0.00250 0.06362 A5 -0.00134 -0.00250 0.00384 -0.03874 0.06362 A6 0.00268 -0.00134 -0.00134 -0.02487 -0.02487 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 0.04975 D1 0.00000 0.02981 D2 0.00000 0.00552 0.02529 D3 0.00000 0.00552 -0.01425 0.02529 D4 0.00000 -0.01876 0.00552 0.00552 0.02980 ITU= 0 Eigenvalues --- 0.02209 0.03954 0.04857 0.07057 0.07713 Eigenvalues --- 0.09558 0.10809 0.32222 0.32268 0.32336 Eigenvalues --- 0.32393 0.78082 Angle between quadratic step and forces= 29.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018781 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05497 -0.00008 0.00000 -0.00026 -0.00026 2.05470 R2 2.05495 -0.00008 0.00000 -0.00025 -0.00025 2.05470 R3 2.50488 -0.00009 0.00000 -0.00009 -0.00009 2.50479 R4 2.05497 -0.00008 0.00000 -0.00026 -0.00026 2.05470 R5 2.05495 -0.00008 0.00000 -0.00025 -0.00025 2.05470 A1 2.00294 0.00002 0.00000 0.00018 0.00018 2.00311 A2 2.14005 0.00000 0.00000 -0.00001 -0.00001 2.14004 A3 2.14020 -0.00002 0.00000 -0.00017 -0.00017 2.14004 A4 2.14005 0.00000 0.00000 -0.00001 -0.00001 2.14004 A5 2.14020 -0.00002 0.00000 -0.00017 -0.00017 2.14004 A6 2.00294 0.00002 0.00000 0.00018 0.00018 2.00311 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 0.000088 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-5.160233D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0874 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0874 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.3255 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0874 -DE/DX = -0.0001 ! ! R5 R(4,6) 1.0874 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 114.7598 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.6157 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6245 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.6157 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.6245 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.7598 -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 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPDDG|ZDO|C2H4|AL1913|15-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPDDG/ZDO Freq||Tit le Card Required||0,1|C,-3.5789697907,1.4505850562,0.|H,-3.0786203852, 0.485090441,0.|H,-4.6652533949,1.4005955882,0.|C,-2.916414238,2.598643 6938,0.|H,-3.4167636435,3.564138309,0.|H,-1.8301306339,2.6486331618,0. ||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0231783|RMSD=6.490e-011|RMS F=4.059e-005|ZeroPoint=0.0481347|Thermal=0.0512362|Dipole=0.,0.,0.|Dip oleDeriv=-0.1566302,0.0009214,0.,0.0009125,-0.1555328,0.,0.,0.,-0.3394 726,0.0415726,-0.0395155,0.,-0.003857,0.1144767,0.,0.,0.,0.1697292,0.1 150576,0.0385942,0.,0.0029446,0.0410562,0.,0.,0.,0.1697435,-0.1566302, 0.0009214,0.,0.0009125,-0.1555328,0.,0.,0.,-0.3394726,0.0415726,-0.039 5155,0.,-0.003857,0.1144767,0.,0.,0.,0.1697292,0.1150576,0.0385942,0., 0.0029446,0.0410562,0.,0.,0.,0.1697435|Polar=16.8477063,6.2050895,24.0 181932,0.,0.,3.8584919|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C02 H [SGH(C2H4)]|NImag=0||0.66601055,0.18011570,0.87410347,0.,0.,0.126285 67,-0.10351958,0.11702253,0.,0.09742026,0.11099730,-0.25002619,0.,-0.1 1510141,0.26410884,0.,0.,-0.04113025,0.,0.,0.02212122,-0.31214452,-0.0 0958474,0.,-0.00380291,-0.00168645,0.,0.32212266,-0.00355949,-0.041416 76,0.,0.01422220,0.00344252,0.,0.01477341,0.03942595,0.,0.,-0.04112606 ,0.,0.,0.00733514,0.,0.,0.02211958,-0.25494438,-0.27073043,0.,0.010993 47,0.00768309,0.,-0.00639566,-0.02450608,0.,0.66601055,-0.27073043,-0. 56781660,0.,-0.01445483,-0.01611437,0.,-0.00236814,0.00127043,0.,0.180 11570,0.87410347,0.,0.,-0.06135015,0.,0.,0.00866158,0.,0.,0.00865932,0 .,0.,0.12628567,0.01099347,-0.01445483,0.,-0.00130126,-0.00117585,0.,0 .00021010,-0.00051269,0.,-0.10351958,0.11702253,0.,0.09742026,0.007683 09,-0.01611437,0.,-0.00117585,-0.00091066,0.,-0.00071667,-0.00050016,0 .,0.11099730,-0.25002619,0.,-0.11510141,0.26410884,0.,0.,0.00866158,0. ,0.,0.00888041,0.,0.,-0.00586816,0.,0.,-0.04113025,0.,0.,0.02212122,-0 .00639566,-0.00236814,0.,0.00021010,-0.00071667,0.,0.00001035,-0.00041 744,0.,-0.31214452,-0.00958474,0.,-0.00380291,-0.00168645,0.,0.3221226 6,-0.02450608,0.00127043,0.,-0.00051269,-0.00050016,0.,-0.00041744,-0. 00222192,0.,-0.00355949,-0.04141676,0.,0.01422220,0.00344252,0.,0.0147 7341,0.03942595,0.,0.,0.00865932,0.,0.,-0.00586816,0.,0.,0.00888013,0. ,0.,-0.04112606,0.,0.,0.00733514,0.,0.,0.02211958||-0.00000753,0.00002 745,0.,0.00003251,-0.00007839,0.,-0.00008039,-0.00001889,0.,0.00000753 ,-0.00002745,0.,-0.00003251,0.00007839,0.,0.00008039,0.00001889,0.|||@ When I told the people of Northern Ireland that I was an atheist, a woman in the audience stood up and said, "Yes, but is it the God of the Catholics or the God of the Protestants in whom you don't believe?" -- Quentin Crisp 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 Thu Oct 15 13:51:16 2015.