Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1396. 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 21-Jan-2016 ****************************************** %chk=H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\ethene_AM1_opt &freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 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=700000,71=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=700000,71=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 0. -0.6776 0. H 0.92414 -1.21655 0. H -0.92414 -1.21655 0. C 0. 0.6776 0. H -0.92414 1.21655 0. H 0.92414 1.21655 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0698 estimate D2E/DX2 ! ! R2 R(1,3) 1.0698 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.0698 estimate D2E/DX2 ! ! R5 R(4,6) 1.0698 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.4994 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2503 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2503 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2503 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.2503 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.4994 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.677600 0.000000 2 1 0 0.924145 -1.216552 0.000000 3 1 0 -0.924145 -1.216552 0.000000 4 6 0 0.000000 0.677600 0.000000 5 1 0 -0.924145 1.216552 0.000000 6 1 0 0.924145 1.216552 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069819 0.000000 3 H 1.069819 1.848289 0.000000 4 C 1.355200 2.107571 2.107571 0.000000 5 H 2.107571 3.055514 2.433104 1.069819 0.000000 6 H 2.107571 2.433104 3.055514 1.069819 1.848289 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.677600 2 1 0 0.000000 0.924145 1.216552 3 1 0 0.000000 -0.924145 1.216552 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 -0.924145 -1.216552 6 1 0 0.000000 0.924145 -1.216552 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7885125 29.7531690 24.7387664 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2113895541 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B3G) (AG) (B1U) 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=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=6.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.299091159973E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-09 -V/T= 1.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B1U) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21868 -0.81264 -0.58997 -0.51930 -0.44719 Alpha occ. eigenvalues -- -0.38218 Alpha virt. eigenvalues -- 0.04704 0.15859 0.16688 0.18869 0.20642 Alpha virt. eigenvalues -- 0.20956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.219956 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890022 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.890022 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.219956 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.890022 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890022 Mulliken charges: 1 1 C -0.219956 2 H 0.109978 3 H 0.109978 4 C -0.219956 5 H 0.109978 6 H 0.109978 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= 2.721138955411D+01 E-N=-3.931748987887D+01 KE=-7.105544891743D+00 Symmetry AG KE=-3.015115356860D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.654040444278D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.500403034646D+00 Symmetry B2U KE=-1.071669691144D+00 Symmetry B3U KE=-6.529527646640D-01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.056597446 0.000000000 2 1 0.014334535 -0.014083663 0.000000000 3 1 -0.014334535 -0.014083663 0.000000000 4 6 0.000000000 -0.056597446 0.000000000 5 1 -0.014334535 0.014083663 0.000000000 6 1 0.014334535 0.014083663 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056597446 RMS 0.021110629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028430121 RMS 0.012803706 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 0.37253 R2 0.00000 0.37253 R3 0.00000 0.00000 0.53930 R4 0.00000 0.00000 0.00000 0.37253 R5 0.00000 0.00000 0.00000 0.00000 0.37253 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 0.37253 0.37253 0.37253 Eigenvalues --- 0.37253 0.53930 RFO step: Lambda=-6.28860404D-03 EMin= 2.68137464D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02383124 RMS(Int)= 0.00049126 Iteration 2 RMS(Cart)= 0.00057249 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.42D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02166 0.01948 0.00000 0.05142 0.05142 2.07308 R2 2.02166 0.01948 0.00000 0.05142 0.05142 2.07308 R3 2.56096 -0.02843 0.00000 -0.05211 -0.05211 2.50885 R4 2.02166 0.01948 0.00000 0.05142 0.05142 2.07308 R5 2.02166 0.01948 0.00000 0.05142 0.05142 2.07308 A1 2.08566 -0.00666 0.00000 -0.04008 -0.04008 2.04558 A2 2.09876 0.00333 0.00000 0.02004 0.02004 2.11880 A3 2.09876 0.00333 0.00000 0.02004 0.02004 2.11880 A4 2.09876 0.00333 0.00000 0.02004 0.02004 2.11880 A5 2.09876 0.00333 0.00000 0.02004 0.02004 2.11880 A6 2.08566 -0.00666 0.00000 -0.04008 -0.04008 2.04558 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 0.028430 0.000450 NO RMS Force 0.012804 0.000300 NO Maximum Displacement 0.035519 0.001800 NO RMS Displacement 0.023867 0.001200 NO Predicted change in Energy=-3.201240D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.663812 0.000000 2 1 0 0.936385 -1.235348 0.000000 3 1 0 -0.936385 -1.235348 0.000000 4 6 0 0.000000 0.663812 0.000000 5 1 0 -0.936385 1.235348 0.000000 6 1 0 0.936385 1.235348 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097028 0.000000 3 H 1.097028 1.872770 0.000000 4 C 1.327625 2.117458 2.117458 0.000000 5 H 2.117458 3.100259 2.470696 1.097028 0.000000 6 H 2.117458 2.470696 3.100259 1.097028 1.872770 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.663812 2 1 0 0.000000 0.936385 1.235348 3 1 0 0.000000 -0.936385 1.235348 4 6 0 0.000000 0.000000 -0.663812 5 1 0 0.000000 -0.936385 -1.235348 6 1 0 0.000000 0.936385 -1.235348 --------------------------------------------------------------------- Rotational constants (GHZ): 142.9760128 30.2122254 24.9417834 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1504793564 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\ethene_AM1_opt&freq.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B1U) (B3G) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=6.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.265164308355E-01 A.U. after 9 cycles NFock= 8 Conv=0.18D-09 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.003966317 0.000000000 2 1 -0.001400878 -0.003165213 0.000000000 3 1 0.001400878 -0.003165213 0.000000000 4 6 0.000000000 -0.003966317 0.000000000 5 1 0.001400878 0.003165213 0.000000000 6 1 -0.001400878 0.003165213 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003966317 RMS 0.002100099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004742595 RMS 0.002219422 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= -3.39D-03 DEPred=-3.20D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-01 DXNew= 5.0454D-01 4.0370D-01 Trust test= 1.06D+00 RLast= 1.35D-01 DXMaxT set to 4.04D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37607 R2 0.00354 0.37607 R3 -0.01474 -0.01474 0.57636 R4 0.00354 0.00354 -0.01474 0.37607 R5 0.00354 0.00354 -0.01474 0.00354 0.37607 A1 0.01353 0.01353 -0.01889 0.01353 0.01353 A2 -0.00677 -0.00677 0.00944 -0.00677 -0.00677 A3 -0.00677 -0.00677 0.00944 -0.00677 -0.00677 A4 -0.00677 -0.00677 0.00944 -0.00677 -0.00677 A5 -0.00677 -0.00677 0.00944 -0.00677 -0.00677 A6 0.01353 0.01353 -0.01889 0.01353 0.01353 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 0.15398 A2 0.00301 0.15850 A3 0.00301 -0.00150 0.15850 A4 0.00301 -0.00150 -0.00150 0.15850 A5 0.00301 -0.00150 -0.00150 -0.00150 0.15850 A6 -0.00602 0.00301 0.00301 0.00301 0.00301 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 0.15398 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 0.13165 0.16000 Eigenvalues --- 0.16000 0.16000 0.37253 0.37253 0.37253 Eigenvalues --- 0.38896 0.58441 RFO step: Lambda=-4.64481648D-04 EMin= 2.68137464D-02 Quartic linear search produced a step of 0.09636. Iteration 1 RMS(Cart)= 0.01932240 RMS(Int)= 0.00017094 Iteration 2 RMS(Cart)= 0.00017296 RMS(Int)= 0.00000001 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.96D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07308 0.00045 0.00495 0.00006 0.00502 2.07810 R2 2.07308 0.00045 0.00495 0.00006 0.00502 2.07810 R3 2.50885 0.00236 -0.00502 0.00609 0.00107 2.50992 R4 2.07308 0.00045 0.00495 0.00006 0.00502 2.07810 R5 2.07308 0.00045 0.00495 0.00006 0.00502 2.07810 A1 2.04558 -0.00474 -0.00386 -0.03143 -0.03529 2.01029 A2 2.11880 0.00237 0.00193 0.01572 0.01765 2.13645 A3 2.11880 0.00237 0.00193 0.01572 0.01765 2.13645 A4 2.11880 0.00237 0.00193 0.01572 0.01765 2.13645 A5 2.11880 0.00237 0.00193 0.01572 0.01765 2.13645 A6 2.04558 -0.00474 -0.00386 -0.03143 -0.03529 2.01029 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 0.004743 0.000450 NO RMS Force 0.002219 0.000300 NO Maximum Displacement 0.034280 0.001800 NO RMS Displacement 0.019344 0.001200 NO Predicted change in Energy=-2.556772D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.664096 0.000000 2 1 0 0.928396 -1.253488 0.000000 3 1 0 -0.928396 -1.253488 0.000000 4 6 0 0.000000 0.664096 0.000000 5 1 0 -0.928396 1.253488 0.000000 6 1 0 0.928396 1.253488 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099683 0.000000 3 H 1.099683 1.856793 0.000000 4 C 1.328192 2.130505 2.130505 0.000000 5 H 2.130505 3.119714 2.506977 1.099683 0.000000 6 H 2.130505 2.506977 3.119714 1.099683 1.856793 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.664096 2 1 0 0.000000 0.928396 1.253488 3 1 0 0.000000 -0.928396 1.253488 4 6 0 0.000000 0.000000 -0.664096 5 1 0 0.000000 -0.928396 -1.253488 6 1 0 0.000000 0.928396 -1.253488 --------------------------------------------------------------------- Rotational constants (GHZ): 145.4471209 29.8710688 24.7815755 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1174741878 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\ethene_AM1_opt&freq.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=2.59D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262187929458E-01 A.U. after 8 cycles NFock= 7 Conv=0.30D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.002640497 0.000000000 2 1 -0.001408467 0.000017946 0.000000000 3 1 0.001408467 0.000017946 0.000000000 4 6 0.000000000 -0.002640497 0.000000000 5 1 0.001408467 -0.000017946 0.000000000 6 1 -0.001408467 -0.000017946 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002640497 RMS 0.001102544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002676389 RMS 0.001034777 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.98D-04 DEPred=-2.56D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 6.7894D-01 1.8586D-01 Trust test= 1.16D+00 RLast= 6.20D-02 DXMaxT set to 4.04D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.38917 R2 0.01664 0.38917 R3 0.00376 0.00376 0.59887 R4 0.01664 0.01664 0.00376 0.38917 R5 0.01664 0.01664 0.00376 0.01664 0.38917 A1 0.00525 0.00525 -0.04083 0.00525 0.00525 A2 -0.00262 -0.00262 0.02042 -0.00262 -0.00262 A3 -0.00262 -0.00262 0.02042 -0.00262 -0.00262 A4 -0.00262 -0.00262 0.02042 -0.00262 -0.00262 A5 -0.00262 -0.00262 0.02042 -0.00262 -0.00262 A6 0.00525 0.00525 -0.04083 0.00525 0.00525 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 0.14236 A2 0.00882 0.15559 A3 0.00882 -0.00441 0.15559 A4 0.00882 -0.00441 -0.00441 0.15559 A5 0.00882 -0.00441 -0.00441 -0.00441 0.15559 A6 -0.01764 0.00882 0.00882 0.00882 0.00882 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 0.14236 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 0.09606 0.16000 Eigenvalues --- 0.16000 0.16000 0.37253 0.37253 0.37253 Eigenvalues --- 0.44000 0.60898 RFO step: Lambda=-4.96850319D-05 EMin= 2.68137464D-02 Quartic linear search produced a step of 0.18883. Iteration 1 RMS(Cart)= 0.00539183 RMS(Int)= 0.00001924 Iteration 2 RMS(Cart)= 0.00001979 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.81D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07810 -0.00120 0.00095 -0.00320 -0.00225 2.07585 R2 2.07810 -0.00120 0.00095 -0.00320 -0.00225 2.07585 R3 2.50992 -0.00268 0.00020 -0.00701 -0.00681 2.50311 R4 2.07810 -0.00120 0.00095 -0.00320 -0.00225 2.07585 R5 2.07810 -0.00120 0.00095 -0.00320 -0.00225 2.07585 A1 2.01029 -0.00102 -0.00666 -0.00506 -0.01173 1.99856 A2 2.13645 0.00051 0.00333 0.00253 0.00586 2.14231 A3 2.13645 0.00051 0.00333 0.00253 0.00586 2.14231 A4 2.13645 0.00051 0.00333 0.00253 0.00586 2.14231 A5 2.13645 0.00051 0.00333 0.00253 0.00586 2.14231 A6 2.01029 -0.00102 -0.00666 -0.00506 -0.01173 1.99856 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 0.002676 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.008454 0.001800 NO RMS Displacement 0.005394 0.001200 NO Predicted change in Energy=-3.253652D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662294 0.000000 2 1 0 0.923923 -1.256476 0.000000 3 1 0 -0.923923 -1.256476 0.000000 4 6 0 0.000000 0.662294 0.000000 5 1 0 -0.923923 1.256476 0.000000 6 1 0 0.923923 1.256476 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098492 0.000000 3 H 1.098492 1.847846 0.000000 4 C 1.324588 2.129627 2.129627 0.000000 5 H 2.129627 3.119208 2.512951 1.098492 0.000000 6 H 2.129627 2.512951 3.119208 1.098492 1.847846 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662294 2 1 0 0.000000 0.923923 1.256476 3 1 0 0.000000 -0.923923 1.256476 4 6 0 0.000000 0.000000 -0.662294 5 1 0 0.000000 -0.923923 -1.256476 6 1 0 0.000000 0.923923 -1.256476 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8589717 29.9190596 24.8553640 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1348024399 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\ethene_AM1_opt&freq.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=9.11D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261927938980E-01 A.U. after 7 cycles NFock= 6 Conv=0.63D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 -0.002048533 0.000000000 2 1 -0.000053075 0.000048212 0.000000000 3 1 0.000053075 0.000048212 0.000000000 4 6 0.000000000 0.002048533 0.000000000 5 1 0.000053075 -0.000048212 0.000000000 6 1 -0.000053075 -0.000048212 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048533 RMS 0.000683681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001952109 RMS 0.000505407 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 Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.60D-05 DEPred=-3.25D-05 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 6.7894D-01 6.5670D-02 Trust test= 7.99D-01 RLast= 2.19D-02 DXMaxT set to 4.04D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37753 R2 0.00500 0.37753 R3 0.01473 0.01473 0.76229 R4 0.00500 0.00500 0.01473 0.37753 R5 0.00500 0.00500 0.01473 0.00500 0.37753 A1 0.00410 0.00410 -0.01977 0.00410 0.00410 A2 -0.00205 -0.00205 0.00989 -0.00205 -0.00205 A3 -0.00205 -0.00205 0.00989 -0.00205 -0.00205 A4 -0.00205 -0.00205 0.00989 -0.00205 -0.00205 A5 -0.00205 -0.00205 0.00989 -0.00205 -0.00205 A6 0.00410 0.00410 -0.01977 0.00410 0.00410 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 0.13904 A2 0.01048 0.15476 A3 0.01048 -0.00524 0.15476 A4 0.01048 -0.00524 -0.00524 0.15476 A5 0.01048 -0.00524 -0.00524 -0.00524 0.15476 A6 -0.02096 0.01048 0.01048 0.01048 0.01048 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 0.13904 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 Use linear search instead of GDIIS. Eigenvalues --- 0.02681 0.02681 0.02681 0.09454 0.16000 Eigenvalues --- 0.16000 0.16000 0.37253 0.37253 0.37253 Eigenvalues --- 0.39115 0.76625 RFO step: Lambda=-3.05724175D-06 EMin= 2.68137464D-02 Quartic linear search produced a step of -0.16815. Iteration 1 RMS(Cart)= 0.00055554 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.89D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07585 -0.00007 0.00038 -0.00068 -0.00030 2.07555 R2 2.07585 -0.00007 0.00038 -0.00068 -0.00030 2.07555 R3 2.50311 0.00195 0.00115 0.00150 0.00264 2.50575 R4 2.07585 -0.00007 0.00038 -0.00068 -0.00030 2.07555 R5 2.07585 -0.00007 0.00038 -0.00068 -0.00030 2.07555 A1 1.99856 0.00002 0.00197 -0.00123 0.00074 1.99930 A2 2.14231 -0.00001 -0.00099 0.00062 -0.00037 2.14194 A3 2.14231 -0.00001 -0.00099 0.00062 -0.00037 2.14194 A4 2.14231 -0.00001 -0.00099 0.00062 -0.00037 2.14194 A5 2.14231 -0.00001 -0.00099 0.00062 -0.00037 2.14194 A6 1.99856 0.00002 0.00197 -0.00123 0.00074 1.99930 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 0.001952 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.001320 0.001800 YES RMS Displacement 0.000556 0.001200 YES Predicted change in Energy=-2.641426D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662993 0.000000 2 1 0 0.924008 -1.256745 0.000000 3 1 0 -0.924008 -1.256745 0.000000 4 6 0 0.000000 0.662993 0.000000 5 1 0 -0.924008 1.256745 0.000000 6 1 0 0.924008 1.256745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098332 0.000000 3 H 1.098332 1.848016 0.000000 4 C 1.325986 2.130536 2.130536 0.000000 5 H 2.130536 3.119743 2.513491 1.098332 0.000000 6 H 2.130536 2.513491 3.119743 1.098332 1.848016 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662993 2 1 0 0.000000 0.924008 1.256745 3 1 0 0.000000 -0.924008 1.256745 4 6 0 0.000000 0.000000 -0.662993 5 1 0 0.000000 -0.924008 -1.256745 6 1 0 0.000000 0.924008 -1.256745 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8319769 29.8749207 24.8241225 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1300704486 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\ethene_AM1_opt&freq.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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=3 I1= 1 I= 4 J= 1 Cut=1.00D-07 Err=3.25D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261902581559E-01 A.U. after 7 cycles NFock= 6 Conv=0.14D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000044549 0.000000000 2 1 -0.000014875 0.000035769 0.000000000 3 1 0.000014875 0.000035769 0.000000000 4 6 0.000000000 -0.000044549 0.000000000 5 1 0.000014875 -0.000035769 0.000000000 6 1 -0.000014875 -0.000035769 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044549 RMS 0.000023537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000116088 RMS 0.000036812 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= -2.54D-06 DEPred=-2.64D-06 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-03 DXNew= 6.7894D-01 8.9930D-03 Trust test= 9.60D-01 RLast= 3.00D-03 DXMaxT set to 4.04D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37669 R2 0.00416 0.37669 R3 0.02863 0.02863 0.82503 R4 0.00416 0.00416 0.02863 0.37669 R5 0.00416 0.00416 0.02863 0.00416 0.37669 A1 0.00159 0.00159 -0.03407 0.00159 0.00159 A2 -0.00080 -0.00080 0.01703 -0.00080 -0.00080 A3 -0.00080 -0.00080 0.01703 -0.00080 -0.00080 A4 -0.00080 -0.00080 0.01703 -0.00080 -0.00080 A5 -0.00080 -0.00080 0.01703 -0.00080 -0.00080 A6 0.00159 0.00159 -0.03407 0.00159 0.00159 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 0.14167 A2 0.00916 0.15542 A3 0.00916 -0.00458 0.15542 A4 0.00916 -0.00458 -0.00458 0.15542 A5 0.00916 -0.00458 -0.00458 -0.00458 0.15542 A6 -0.01833 0.00916 0.00916 0.00916 0.00916 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 0.14167 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 0.09986 0.16000 Eigenvalues --- 0.16000 0.16000 0.37253 0.37253 0.37253 Eigenvalues --- 0.38235 0.83700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.75800641D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96346 0.03654 Iteration 1 RMS(Cart)= 0.00017205 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.79D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07555 -0.00003 0.00001 -0.00009 -0.00008 2.07547 R2 2.07555 -0.00003 0.00001 -0.00009 -0.00008 2.07547 R3 2.50575 -0.00012 -0.00010 0.00000 -0.00010 2.50565 R4 2.07555 -0.00003 0.00001 -0.00009 -0.00008 2.07547 R5 2.07555 -0.00003 0.00001 -0.00009 -0.00008 2.07547 A1 1.99930 0.00003 -0.00003 0.00029 0.00026 1.99957 A2 2.14194 -0.00002 0.00001 -0.00015 -0.00013 2.14181 A3 2.14194 -0.00002 0.00001 -0.00015 -0.00013 2.14181 A4 2.14194 -0.00002 0.00001 -0.00015 -0.00013 2.14181 A5 2.14194 -0.00002 0.00001 -0.00015 -0.00013 2.14181 A6 1.99930 0.00003 -0.00003 0.00029 0.00026 1.99957 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 0.000116 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000321 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-2.267755D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.326 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7241 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7241 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7241 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7241 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5517 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 -0.662993 0.000000 2 1 0 0.924008 -1.256745 0.000000 3 1 0 -0.924008 -1.256745 0.000000 4 6 0 0.000000 0.662993 0.000000 5 1 0 -0.924008 1.256745 0.000000 6 1 0 0.924008 1.256745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098332 0.000000 3 H 1.098332 1.848016 0.000000 4 C 1.325986 2.130536 2.130536 0.000000 5 H 2.130536 3.119743 2.513491 1.098332 0.000000 6 H 2.130536 2.513491 3.119743 1.098332 1.848016 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662993 2 1 0 0.000000 0.924008 1.256745 3 1 0 0.000000 -0.924008 1.256745 4 6 0 0.000000 0.000000 -0.662993 5 1 0 0.000000 -0.924008 -1.256745 6 1 0 0.000000 0.924008 -1.256745 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8319769 29.8749207 24.8241225 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21843 -0.80442 -0.58040 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 0.14737 0.16157 0.18681 0.20429 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217964 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891018 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217964 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891018 Mulliken charges: 1 1 C -0.217964 2 H 0.108982 3 H 0.108982 4 C -0.217964 5 H 0.108982 6 H 0.108982 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= 2.713007044858D+01 E-N=-3.921992541802D+01 KE=-7.084671105013D+00 Symmetry AG KE=-3.023616384011D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE=-1.456694036180D-17 Symmetry B3G KE=-8.549518540610D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489600108496D+00 Symmetry B2U KE=-1.056348413822D+00 Symmetry B3U KE=-6.601543446236D-01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RAM1|ZDO|C2H4|ZH2613|21-Jan-2016|0 ||# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.,-0.6629927799,0.|H,0.9240079497,-1.2567452989,0.|H ,-0.9240079497,-1.2567452989,0.|C,0.,0.6629927799,0.|H,-0.9240079497,1 .2567452989,0.|H,0.9240079497,1.2567452989,0.||Version=EM64W-G09RevD.0 1|State=1-AG|HF=0.0261903|RMSD=1.405e-009|RMSF=2.354e-005|Dipole=0.,0. ,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 19:03:51 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\ethene_AM1_opt&freq.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,-0.6629927799,0. H,0,0.9240079497,-1.2567452989,0. H,0,-0.9240079497,-1.2567452989,0. C,0,0.,0.6629927799,0. H,0,-0.9240079497,1.2567452989,0. H,0,0.9240079497,1.2567452989,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0983 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.326 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0983 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0983 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.5517 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.7241 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 122.7241 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 122.7241 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 122.7241 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 114.5517 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 0.000000 -0.662993 0.000000 2 1 0 0.924008 -1.256745 0.000000 3 1 0 -0.924008 -1.256745 0.000000 4 6 0 0.000000 0.662993 0.000000 5 1 0 -0.924008 1.256745 0.000000 6 1 0 0.924008 1.256745 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098332 0.000000 3 H 1.098332 1.848016 0.000000 4 C 1.325986 2.130536 2.130536 0.000000 5 H 2.130536 3.119743 2.513491 1.098332 0.000000 6 H 2.130536 2.513491 3.119743 1.098332 1.848016 6 6 H 0.000000 Stoichiometry C2H4 Framework group D2H[C2"(C.C),SG(H4)] Deg. of freedom 3 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.662993 2 1 0 0.000000 0.924008 1.256745 3 1 0 0.000000 -0.924008 1.256745 4 6 0 0.000000 0.000000 -0.662993 5 1 0 0.000000 -0.924008 -1.256745 6 1 0 0.000000 0.924008 -1.256745 --------------------------------------------------------------------- Rotational constants (GHZ): 146.8319769 29.8749207 24.8241225 Standard basis: VSTO-6G (5D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 2 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 2 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 2 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 2 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1300704486 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= 7.07D-01 NBF= 3 0 1 2 0 3 2 1 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 2 0 3 2 1 Initial guess from the checkpoint file: "H:\Zeinab\year 3\Chemistry\Transition Structures\Diels Alder\ethene_AM1_opt&freq.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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884429. 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(RAM1) = 0.261902581559E-01 A.U. after 2 cycles NFock= 1 Conv=0.79D-10 -V/T= 1.0037 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=867567. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. LinEq1: Iter= 0 NonCon= 9 RMS=5.56D-01 Max=2.84D+00 NDo= 9 AX will form 9 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 9 RMS=5.27D-02 Max=2.37D-01 NDo= 9 LinEq1: Iter= 2 NonCon= 8 RMS=5.01D-03 Max=1.64D-02 NDo= 9 LinEq1: Iter= 3 NonCon= 8 RMS=4.51D-04 Max=1.93D-03 NDo= 9 LinEq1: Iter= 4 NonCon= 8 RMS=2.98D-05 Max=1.20D-04 NDo= 9 LinEq1: Iter= 5 NonCon= 8 RMS=2.18D-06 Max=7.73D-06 NDo= 9 LinEq1: Iter= 6 NonCon= 3 RMS=2.22D-07 Max=8.72D-07 NDo= 9 LinEq1: Iter= 7 NonCon= 1 RMS=1.00D-08 Max=5.32D-08 NDo= 9 LinEq1: Iter= 8 NonCon= 0 RMS=3.19D-21 Max=1.43D-20 NDo= 9 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 16.66 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) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (AG) (B3G) (B1U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -1.21843 -0.80442 -0.58040 -0.52564 -0.43495 Alpha occ. eigenvalues -- -0.38775 Alpha virt. eigenvalues -- 0.05284 0.14737 0.16157 0.18681 0.20429 Alpha virt. eigenvalues -- 0.21285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.217964 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.891018 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891018 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.217964 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891018 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.891018 Mulliken charges: 1 1 C -0.217964 2 H 0.108982 3 H 0.108982 4 C -0.217964 5 H 0.108982 6 H 0.108982 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 -0.174820 2 H 0.087410 3 H 0.087410 4 C -0.174820 5 H 0.087410 6 H 0.087410 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= 2.713007044858D+01 E-N=-3.921992541654D+01 KE=-7.084671105330D+00 Symmetry AG KE=-3.023616384087D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.549518541099D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.489600108555D+00 Symmetry B2U KE=-1.056348413954D+00 Symmetry B3U KE=-6.601543446236D-01 Exact polarizability: 3.581 0.000 15.933 0.000 0.000 30.478 Approx polarizability: 2.540 0.000 9.235 0.000 0.000 21.935 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 --- -0.0003 -0.0002 0.0000 14.1894 14.2963 14.9487 Low frequencies --- 834.5415 874.2324 1056.2648 Diagonal vibrational polarizability: 2.2986489 0.0546008 0.1193519 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 B2U AU B2G Frequencies -- 834.5415 874.2324 1056.2648 Red. masses -- 1.0495 1.0078 1.5381 Frc consts -- 0.4307 0.4538 1.0111 IR Inten -- 0.6110 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.16 0.00 0.00 2 1 0.00 0.26 -0.43 0.50 0.00 0.00 -0.49 0.00 0.00 3 1 0.00 0.26 0.43 -0.50 0.00 0.00 -0.49 0.00 0.00 4 6 0.00 -0.04 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 5 1 0.00 0.26 -0.43 0.50 0.00 0.00 0.49 0.00 0.00 6 1 0.00 0.26 0.43 -0.50 0.00 0.00 0.49 0.00 0.00 4 5 6 B3U B3G AG Frequencies -- 1067.6972 1167.2485 1387.8482 Red. masses -- 1.1607 1.5767 1.0162 Frc consts -- 0.7796 1.2657 1.1532 IR Inten -- 97.3724 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 0.00 0.16 0.00 0.00 0.00 0.02 2 1 0.50 0.00 0.00 0.00 -0.17 0.46 0.00 -0.25 0.43 3 1 0.50 0.00 0.00 0.00 -0.17 -0.46 0.00 0.25 0.43 4 6 -0.08 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 -0.02 5 1 0.50 0.00 0.00 0.00 0.17 -0.46 0.00 0.25 -0.43 6 1 0.50 0.00 0.00 0.00 0.17 0.46 0.00 -0.25 -0.43 7 8 9 B1U AG B3G Frequencies -- 1412.3738 1826.6237 3152.3802 Red. masses -- 1.1089 7.1850 1.0961 Frc consts -- 1.3033 14.1245 6.4176 IR Inten -- 1.8605 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.07 0.00 0.00 0.53 0.00 -0.06 0.00 2 1 0.00 0.29 -0.40 0.00 0.33 0.05 0.00 0.41 0.28 3 1 0.00 -0.29 -0.40 0.00 -0.33 0.05 0.00 0.41 -0.28 4 6 0.00 0.00 0.07 0.00 0.00 -0.53 0.00 0.06 0.00 5 1 0.00 0.29 -0.40 0.00 -0.33 -0.05 0.00 -0.41 -0.28 6 1 0.00 -0.29 -0.40 0.00 0.33 -0.05 0.00 -0.41 0.28 10 11 12 B2U AG B1U Frequencies -- 3184.8626 3209.1685 3216.7749 Red. masses -- 1.1100 1.0587 1.0504 Frc consts -- 6.6334 6.4243 6.4041 IR Inten -- 11.6808 0.0000 36.2412 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.04 2 1 0.00 -0.41 -0.29 0.00 -0.43 -0.26 0.00 0.42 0.26 3 1 0.00 -0.41 0.29 0.00 0.43 -0.26 0.00 -0.42 0.26 4 6 0.00 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.04 5 1 0.00 -0.41 -0.29 0.00 0.43 0.26 0.00 0.42 0.26 6 1 0.00 -0.41 0.29 0.00 -0.43 0.26 0.00 -0.42 0.26 ------------------- - 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 -- 12.29120 60.40991 72.70111 X 0.00000 0.00000 1.00000 Y 0.00000 1.00000 0.00000 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Rotational temperatures (Kelvin) 7.04682 1.43377 1.19137 Rotational constants (GHZ): 146.83198 29.87492 24.82412 Zero-point vibrational energy 133922.0 (Joules/Mol) 32.00813 (Kcal/Mol) Vibrational temperatures: 1200.72 1257.82 1519.73 1536.18 1679.41 (Kelvin) 1996.80 2032.09 2628.10 4535.57 4582.30 4617.27 4628.22 Zero-point correction= 0.051008 (Hartree/Particle) Thermal correction to Energy= 0.054062 Thermal correction to Enthalpy= 0.055007 Thermal correction to Gibbs Free Energy= 0.030124 Sum of electronic and zero-point Energies= 0.077198 Sum of electronic and thermal Energies= 0.080253 Sum of electronic and thermal Enthalpies= 0.081197 Sum of electronic and thermal Free Energies= 0.056315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.925 8.184 52.369 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 15.875 Vibrational 32.147 2.222 0.567 Q Log10(Q) Ln(Q) Total Bot 0.139251D-13 -13.856202 -31.905084 Total V=0 0.403549D+10 9.605896 22.118392 Vib (Bot) 0.363053D-23 -23.440030 -53.972664 Vib (V=0) 0.105213D+01 0.022068 0.050812 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.657519D+03 2.817908 6.488473 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000044549 0.000000000 2 1 -0.000014875 0.000035769 0.000000000 3 1 0.000014875 0.000035769 0.000000000 4 6 0.000000000 -0.000044549 0.000000000 5 1 0.000014875 -0.000035769 0.000000000 6 1 -0.000014875 -0.000035769 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044549 RMS 0.000023537 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116088 RMS 0.000036812 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 0.36244 R2 0.01548 0.36244 R3 0.02625 0.02625 0.82141 R4 0.00018 0.00050 0.02625 0.36244 R5 0.00050 0.00018 0.02625 0.01548 0.36244 A1 0.00657 0.00657 -0.03387 -0.00071 -0.00071 A2 0.01559 -0.02216 0.01693 0.00187 -0.00116 A3 -0.02216 0.01559 0.01693 -0.00116 0.00187 A4 0.00187 -0.00116 0.01693 0.01559 -0.02216 A5 -0.00116 0.00187 0.01693 -0.02216 0.01559 A6 -0.00071 -0.00071 -0.03387 0.00657 0.00657 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 0.06826 A2 -0.03413 0.07810 A3 -0.03413 -0.04397 0.07810 A4 -0.00138 0.00545 -0.00407 0.07810 A5 -0.00138 -0.00407 0.00545 -0.04397 0.07810 A6 0.00276 -0.00138 -0.00138 -0.03413 -0.03413 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 0.06826 D1 0.00000 0.03391 D2 0.00000 0.00555 0.02577 D3 0.00000 0.00555 -0.01466 0.02577 D4 0.00000 -0.02280 0.00555 0.00555 0.03391 ITU= 0 Eigenvalues --- 0.02221 0.04043 0.05671 0.09768 0.10099 Eigenvalues --- 0.10751 0.12412 0.35230 0.35411 0.37349 Eigenvalues --- 0.37782 0.83204 Angle between quadratic step and forces= 49.32 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017353 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.35D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07555 -0.00003 0.00000 -0.00008 -0.00008 2.07546 R2 2.07555 -0.00003 0.00000 -0.00008 -0.00008 2.07546 R3 2.50575 -0.00012 0.00000 -0.00010 -0.00010 2.50565 R4 2.07555 -0.00003 0.00000 -0.00008 -0.00008 2.07546 R5 2.07555 -0.00003 0.00000 -0.00008 -0.00008 2.07546 A1 1.99930 0.00003 0.00000 0.00026 0.00026 1.99957 A2 2.14194 -0.00002 0.00000 -0.00013 -0.00013 2.14181 A3 2.14194 -0.00002 0.00000 -0.00013 -0.00013 2.14181 A4 2.14194 -0.00002 0.00000 -0.00013 -0.00013 2.14181 A5 2.14194 -0.00002 0.00000 -0.00013 -0.00013 2.14181 A6 1.99930 0.00003 0.00000 0.00026 0.00026 1.99957 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 0.000116 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.310634D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0983 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0983 -DE/DX = 0.0 ! ! R3 R(1,4) 1.326 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0983 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.5517 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7241 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.7241 -DE/DX = 0.0 ! ! A4 A(1,4,5) 122.7241 -DE/DX = 0.0 ! ! A5 A(1,4,6) 122.7241 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5517 -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-277|Freq|RAM1|ZDO|C2H4|ZH2613|21-Jan-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,0.,-0.6629927799,0.|H,0.9240079497,-1.2567452989 ,0.|H,-0.9240079497,-1.2567452989,0.|C,0.,0.6629927799,0.|H,-0.9240079 497,1.2567452989,0.|H,0.9240079497,1.2567452989,0.||Version=EM64W-G09R evD.01|State=1-AG|HF=0.0261903|RMSD=7.901e-011|RMSF=2.354e-005|ZeroPoi nt=0.0510082|Thermal=0.0540624|Dipole=0.,0.,0.|DipoleDeriv=-0.0977496, 0.,0.,0.,-0.1331346,0.,0.,0.,-0.293575,0.0488752,-0.0683506,0.,-0.0196 67,0.0665673,0.,0.,0.,0.1467874,0.0488752,0.0683506,0.,0.019667,0.0665 673,0.,0.,0.,0.1467874,-0.0977496,0.,0.,0.,-0.1331346,0.,0.,0.,-0.2935 75,0.0488752,-0.0683506,0.,-0.019667,0.0665673,0.,0.,0.,0.1467874,0.04 88752,0.0683506,0.,0.019667,0.0665673,0.,0.,0.,0.1467874|Polar=15.9325 442,0.,30.4780335,0.,0.,3.5807332|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0 .,0.|PG=D02H [C2"(C1.C1),SG(H4)]|NImag=0||0.55844215,0.,0.98683226,0., 0.,0.13256929,-0.23729547,0.12663627,0.,0.26713675,0.12236681,-0.11749 540,0.,-0.14397201,0.14513672,0.,0.,-0.04375708,0.,0.,0.02323211,-0.23 729547,-0.12663627,0.,-0.02982724,-0.00847945,0.,0.26713675,-0.1223668 1,-0.11749540,0.,0.00847945,0.00714173,0.,0.14397201,0.14513672,0.,0., -0.04375708,0.,0.,0.00865312,0.,0.,0.02323211,-0.08200756,0.,0.,-0.000 92181,0.03062870,0.,-0.00092181,-0.03062870,0.,0.55844215,0.,-0.688616 00,0.,0.00943434,-0.03161273,0.,-0.00943434,-0.03161273,0.,0.,0.986832 26,0.,0.,-0.05811831,0.,0.,0.00653157,0.,0.,0.00653157,0.,0.,0.1325692 9,-0.00092181,0.00943434,0.,0.00026304,-0.00056107,0.,0.00064473,-0.00 001699,0.,-0.23729547,0.12663627,0.,0.26713675,0.03062870,-0.03161273, 0.,-0.00056107,-0.00298486,0.,0.00001699,-0.00018546,0.,0.12236681,-0. 11749540,0.,-0.14397201,0.14513672,0.,0.,0.00653157,0.,0.,0.00995538,0 .,0.,-0.00461508,0.,0.,-0.04375708,0.,0.,0.02323211,-0.00092181,-0.009 43434,0.,0.00064473,0.00001699,0.,0.00026304,0.00056107,0.,-0.23729547 ,-0.12663627,0.,-0.02982724,-0.00847945,0.,0.26713675,-0.03062870,-0.0 3161273,0.,-0.00001699,-0.00018546,0.,0.00056107,-0.00298486,0.,-0.122 36681,-0.11749540,0.,0.00847945,0.00714173,0.,0.14397201,0.14513672,0. ,0.,0.00653157,0.,0.,-0.00461508,0.,0.,0.00995538,0.,0.,-0.04375708,0. ,0.,0.00865312,0.,0.,0.02323211||0.,-0.00004455,0.,0.00001487,-0.00003 577,0.,-0.00001487,-0.00003577,0.,0.,0.00004455,0.,-0.00001487,0.00003 577,0.,0.00001487,0.00003577,0.|||@ MEMORIES ARE LIKE AN ENGLISH GRAMMER LESSON - PRESENT TENSE, AND PAST PERFECT. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 19:03:54 2016.