Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 15260. 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 02-Feb-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 alkene optimis e min.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 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=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-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 -3.74716 -0.57216 0. H -3.21195 -1.49869 0. H -4.81716 -0.57241 0. C -3.06983 0.60163 0. H -3.60504 1.52815 0. H -1.99983 0.60187 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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 -3.747158 -0.572163 0.000000 2 1 0 -3.211946 -1.498688 0.000000 3 1 0 -4.817158 -0.572408 0.000000 4 6 0 -3.069827 0.601630 0.000000 5 1 0 -3.605040 1.528154 0.000000 6 1 0 -1.999827 0.601875 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 1.853294 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 -0.926647 1.212600 3 1 0 0.000000 0.926647 1.212600 4 6 0 0.000000 0.000000 -0.677600 5 1 0 0.000000 0.926647 -1.212600 6 1 0 0.000000 -0.926647 -1.212600 --------------------------------------------------------------------- Rotational constants (GHZ): 145.9967699 29.8211116 24.7630442 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 27.5026522803 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=5.10D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.277047625821E-01 A.U. after 9 cycles NFock= 8 Conv=0.28D-08 -V/T= 1.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B1U) (B2U) (B1U) (AG) (B3G) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98683 -0.75216 -0.60033 -0.51917 -0.45533 Alpha occ. eigenvalues -- -0.38745 Alpha virt. eigenvalues -- 0.03709 0.20263 0.20977 0.23204 0.23648 Alpha virt. eigenvalues -- 0.24337 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287745 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856128 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856128 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287745 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856128 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856128 Mulliken charges: 1 1 C -0.287745 2 H 0.143872 3 H 0.143872 4 C -0.287745 5 H 0.143872 6 H 0.143872 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= 2.750265228033D+01 E-N=-4.056180080738D+01 KE=-6.985565338169D+00 Symmetry AG KE=-2.806261782022D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 0.000000000000D+00 Symmetry B3G KE=-8.913611353962D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.482689577508D+00 Symmetry B2U KE=-1.118354467717D+00 Symmetry B3U KE=-6.868983755266D-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 0.020187361 0.034984049 0.000000000 2 1 -0.003864885 -0.007487972 0.000000000 3 1 -0.004549081 -0.007093161 0.000000000 4 6 -0.020187361 -0.034984049 0.000000000 5 1 0.003864885 0.007487972 0.000000000 6 1 0.004549081 0.007093161 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034984049 RMS 0.014037360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023556141 RMS 0.007797094 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=-2.92704676D-03 EMin= 2.68137384D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02238295 RMS(Int)= 0.00047572 Iteration 2 RMS(Cart)= 0.00048633 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.19D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00455 0.00000 0.01213 0.01213 2.03413 R2 2.02201 0.00455 0.00000 0.01213 0.01213 2.03413 R3 2.56096 -0.02356 0.00000 -0.04344 -0.04344 2.51751 R4 2.02201 0.00455 0.00000 0.01213 0.01213 2.03413 R5 2.02201 0.00455 0.00000 0.01213 0.01213 2.03413 A1 2.09440 -0.00956 0.00000 -0.05868 -0.05868 2.03572 A2 2.09440 0.00478 0.00000 0.02934 0.02934 2.12373 A3 2.09440 0.00478 0.00000 0.02934 0.02934 2.12373 A4 2.09440 0.00478 0.00000 0.02934 0.02934 2.12373 A5 2.09440 0.00478 0.00000 0.02934 0.02934 2.12373 A6 2.09440 -0.00956 0.00000 -0.05868 -0.05868 2.03572 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 0.023556 0.000450 NO RMS Force 0.007797 0.000300 NO Maximum Displacement 0.040859 0.001800 NO RMS Displacement 0.022542 0.001200 NO Predicted change in Energy=-1.482261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.741413 -0.562207 0.000000 2 1 0 -3.230565 -1.509682 0.000000 3 1 0 -4.817361 -0.594030 0.000000 4 6 0 -3.075572 0.591674 0.000000 5 1 0 -3.586421 1.539149 0.000000 6 1 0 -1.999625 0.623497 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076418 0.000000 3 H 1.076418 1.832032 0.000000 4 C 1.332211 2.107064 2.107064 0.000000 5 H 2.107064 3.069528 2.462857 1.076418 0.000000 6 H 2.107064 2.462857 3.069528 1.076418 1.832032 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 0.666105 2 1 0 0.000000 -0.916016 1.231429 3 1 0 0.000000 0.916016 1.231429 4 6 0 0.000000 0.000000 -0.666105 5 1 0 0.000000 0.916016 -1.231429 6 1 0 0.000000 -0.916016 -1.231429 --------------------------------------------------------------------- Rotational constants (GHZ): 149.4053597 30.1505668 25.0877616 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 27.5379415956 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 alkene optimise min.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) (B1U) (B2U) (B1U) (AG) (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=2.89D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.256874905734E-01 A.U. after 8 cycles NFock= 7 Conv=0.81D-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 0.004531633 0.007853175 0.000000000 2 1 -0.002457901 -0.004127720 0.000000000 3 1 -0.002343838 -0.004193539 0.000000000 4 6 -0.004531633 -0.007853175 0.000000000 5 1 0.002457901 0.004127720 0.000000000 6 1 0.002343838 0.004193539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007853175 RMS 0.003776635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005590363 RMS 0.002809374 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= -2.02D-03 DEPred=-1.48D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3948D-01 Trust test= 1.36D+00 RLast= 1.13D-01 DXMaxT set to 3.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36760 R2 -0.00470 0.36760 R3 0.00942 0.00942 0.66374 R4 -0.00470 -0.00470 0.00942 0.36760 R5 -0.00470 -0.00470 0.00942 -0.00470 0.36760 A1 0.01019 0.01019 -0.02432 0.01019 0.01019 A2 -0.00510 -0.00510 0.01216 -0.00510 -0.00510 A3 -0.00510 -0.00510 0.01216 -0.00510 -0.00510 A4 -0.00510 -0.00510 0.01216 -0.00510 -0.00510 A5 -0.00510 -0.00510 0.01216 -0.00510 -0.00510 A6 0.01019 0.01019 -0.02432 0.01019 0.01019 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 0.13803 A2 0.01099 0.15451 A3 0.01099 -0.00549 0.15451 A4 0.01099 -0.00549 -0.00549 0.15451 A5 0.01099 -0.00549 -0.00549 -0.00549 0.15451 A6 -0.02197 0.01099 0.01099 0.01099 0.01099 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 0.13803 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 0.08598 0.16000 Eigenvalues --- 0.16000 0.16000 0.35766 0.37230 0.37230 Eigenvalues --- 0.37230 0.66768 RFO step: Lambda=-5.56408710D-04 EMin= 2.68137384D-02 Quartic linear search produced a step of 0.54696. Iteration 1 RMS(Cart)= 0.03209327 RMS(Int)= 0.00054572 Iteration 2 RMS(Cart)= 0.00055728 RMS(Int)= 0.00000009 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.10D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03413 0.00247 0.00663 0.00576 0.01239 2.04652 R2 2.03413 0.00247 0.00663 0.00576 0.01239 2.04652 R3 2.51751 0.00054 -0.02376 0.01731 -0.00645 2.51106 R4 2.03413 0.00247 0.00663 0.00576 0.01239 2.04652 R5 2.03413 0.00247 0.00663 0.00576 0.01239 2.04652 A1 2.03572 -0.00559 -0.03209 -0.03076 -0.06285 1.97286 A2 2.12373 0.00280 0.01605 0.01538 0.03143 2.15516 A3 2.12373 0.00280 0.01605 0.01538 0.03143 2.15516 A4 2.12373 0.00280 0.01605 0.01538 0.03143 2.15516 A5 2.12373 0.00280 0.01605 0.01538 0.03143 2.15516 A6 2.03572 -0.00559 -0.03209 -0.03076 -0.06285 1.97286 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 0.005590 0.000450 NO RMS Force 0.002809 0.000300 NO Maximum Displacement 0.061817 0.001800 NO RMS Displacement 0.032201 0.001200 NO Predicted change in Energy=-6.208248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740560 -0.560728 0.000000 2 1 0 -3.256806 -1.529652 0.000000 3 1 0 -4.821520 -0.626742 0.000000 4 6 0 -3.076426 0.590194 0.000000 5 1 0 -3.560180 1.559119 0.000000 6 1 0 -1.995466 0.656209 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082974 0.000000 3 H 1.082974 1.806537 0.000000 4 C 1.328795 2.127507 2.127507 0.000000 5 H 2.127507 3.103634 2.523681 1.082974 0.000000 6 H 2.127507 2.523681 3.103634 1.082974 1.806537 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 0.664397 2 1 0 0.000000 -0.903269 1.261841 3 1 0 0.000000 0.903269 1.261841 4 6 0 0.000000 0.000000 -0.664397 5 1 0 0.000000 0.903269 -1.261841 6 1 0 0.000000 -0.903269 -1.261841 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6519956 29.7054987 24.8929512 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 27.4820476848 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 alkene optimise min.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) (B1U) (AG) (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=1.35D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251184595192E-01 A.U. after 9 cycles NFock= 8 Conv=0.13D-10 -V/T= 1.0036 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 0.000735791 0.001275103 0.000000000 2 1 -0.000321713 0.000720626 0.000000000 3 1 0.000784899 0.000082061 0.000000000 4 6 -0.000735791 -0.001275103 0.000000000 5 1 0.000321713 -0.000720626 0.000000000 6 1 -0.000784899 -0.000082061 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001275103 RMS 0.000615799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002398907 RMS 0.000741521 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= -5.69D-04 DEPred=-6.21D-04 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.7093D-01 3.3550D-01 Trust test= 9.17D-01 RLast= 1.12D-01 DXMaxT set to 3.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37117 R2 -0.00113 0.37117 R3 0.01263 0.01263 0.64754 R4 -0.00113 -0.00113 0.01263 0.37117 R5 -0.00113 -0.00113 0.01263 -0.00113 0.37117 A1 0.00647 0.00647 -0.03444 0.00647 0.00647 A2 -0.00324 -0.00324 0.01722 -0.00324 -0.00324 A3 -0.00324 -0.00324 0.01722 -0.00324 -0.00324 A4 -0.00324 -0.00324 0.01722 -0.00324 -0.00324 A5 -0.00324 -0.00324 0.01722 -0.00324 -0.00324 A6 0.00647 0.00647 -0.03444 0.00647 0.00647 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 0.13944 A2 0.01028 0.15486 A3 0.01028 -0.00514 0.15486 A4 0.01028 -0.00514 -0.00514 0.15486 A5 0.01028 -0.00514 -0.00514 -0.00514 0.15486 A6 -0.02056 0.01028 0.01028 0.01028 0.01028 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 0.13944 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 0.08967 0.16000 Eigenvalues --- 0.16000 0.16000 0.36824 0.37230 0.37230 Eigenvalues --- 0.37230 0.65574 RFO step: Lambda=-1.40256313D-05 EMin= 2.68137384D-02 Quartic linear search produced a step of -0.02700. Iteration 1 RMS(Cart)= 0.00179954 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.76D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04652 -0.00079 -0.00033 -0.00167 -0.00201 2.04452 R2 2.04652 -0.00079 -0.00033 -0.00167 -0.00201 2.04452 R3 2.51106 -0.00240 0.00017 -0.00376 -0.00359 2.50747 R4 2.04652 -0.00079 -0.00033 -0.00167 -0.00201 2.04452 R5 2.04652 -0.00079 -0.00033 -0.00167 -0.00201 2.04452 A1 1.97286 0.00005 0.00170 -0.00194 -0.00024 1.97262 A2 2.15516 -0.00002 -0.00085 0.00097 0.00012 2.15528 A3 2.15516 -0.00002 -0.00085 0.00097 0.00012 2.15528 A4 2.15516 -0.00002 -0.00085 0.00097 0.00012 2.15528 A5 2.15516 -0.00002 -0.00085 0.00097 0.00012 2.15528 A6 1.97286 0.00005 0.00170 -0.00194 -0.00024 1.97262 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 0.002399 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.003238 0.001800 NO RMS Displacement 0.001800 0.001200 NO Predicted change in Energy=-7.451749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740085 -0.559906 0.000000 2 1 0 -3.256924 -1.527939 0.000000 3 1 0 -4.819977 -0.625988 0.000000 4 6 0 -3.076900 0.589372 0.000000 5 1 0 -3.560061 1.557405 0.000000 6 1 0 -1.997009 0.655454 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081911 0.000000 3 H 1.081911 1.804618 0.000000 4 C 1.326897 2.124951 2.124951 0.000000 5 H 2.124951 3.100200 2.520832 1.081911 0.000000 6 H 2.124951 2.520832 3.100200 1.081911 1.804618 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 0.663448 2 1 0 0.000000 -0.902309 1.260416 3 1 0 0.000000 0.902309 1.260416 4 6 0 0.000000 0.000000 -0.663448 5 1 0 0.000000 0.902309 -1.260416 6 1 0 0.000000 -0.902309 -1.260416 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9789240 29.7838079 24.9565222 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 27.4978868856 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 alkene optimise min.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) (B1U) (B3G) (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=2.83D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251117374850E-01 A.U. after 7 cycles NFock= 6 Conv=0.33D-08 -V/T= 1.0036 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 -0.000352296 -0.000610518 0.000000000 2 1 -0.000073301 0.000075754 0.000000000 3 1 0.000102267 -0.000025556 0.000000000 4 6 0.000352296 0.000610518 0.000000000 5 1 0.000073301 -0.000075754 0.000000000 6 1 -0.000102267 0.000025556 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610518 RMS 0.000240154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000646916 RMS 0.000175980 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= -6.72D-06 DEPred=-7.45D-06 R= 9.02D-01 TightC=F SS= 1.41D+00 RLast= 5.40D-03 DXNew= 5.7093D-01 1.6204D-02 Trust test= 9.02D-01 RLast= 5.40D-03 DXMaxT set to 3.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35921 R2 -0.01309 0.35921 R3 0.01176 0.01176 0.83138 R4 -0.01309 -0.01309 0.01176 0.35921 R5 -0.01309 -0.01309 0.01176 -0.01309 0.35921 A1 0.00447 0.00447 -0.04172 0.00447 0.00447 A2 -0.00223 -0.00223 0.02086 -0.00223 -0.00223 A3 -0.00223 -0.00223 0.02086 -0.00223 -0.00223 A4 -0.00223 -0.00223 0.02086 -0.00223 -0.00223 A5 -0.00223 -0.00223 0.02086 -0.00223 -0.00223 A6 0.00447 0.00447 -0.04172 0.00447 0.00447 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 0.13935 A2 0.01032 0.15484 A3 0.01032 -0.00516 0.15484 A4 0.01032 -0.00516 -0.00516 0.15484 A5 0.01032 -0.00516 -0.00516 -0.00516 0.15484 A6 -0.02065 0.01032 0.01032 0.01032 0.01032 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 0.13935 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 0.08964 0.16000 Eigenvalues --- 0.16000 0.16000 0.32038 0.37230 0.37230 Eigenvalues --- 0.37230 0.83935 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.42381795D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90960 0.09040 Iteration 1 RMS(Cart)= 0.00024919 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.75D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04452 -0.00010 0.00018 -0.00052 -0.00034 2.04417 R2 2.04452 -0.00010 0.00018 -0.00052 -0.00034 2.04417 R3 2.50747 0.00065 0.00032 0.00047 0.00079 2.50826 R4 2.04452 -0.00010 0.00018 -0.00052 -0.00034 2.04417 R5 2.04452 -0.00010 0.00018 -0.00052 -0.00034 2.04417 A1 1.97262 -0.00004 0.00002 -0.00006 -0.00004 1.97258 A2 2.15528 0.00002 -0.00001 0.00003 0.00002 2.15530 A3 2.15528 0.00002 -0.00001 0.00003 0.00002 2.15530 A4 2.15528 0.00002 -0.00001 0.00003 0.00002 2.15530 A5 2.15528 0.00002 -0.00001 0.00003 0.00002 2.15530 A6 1.97262 -0.00004 0.00002 -0.00006 -0.00004 1.97258 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 0.000647 0.000450 NO RMS Force 0.000176 0.000300 YES Maximum Displacement 0.000389 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-3.272722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.740190 -0.560087 0.000000 2 1 0 -3.257130 -1.527969 0.000000 3 1 0 -4.819899 -0.626181 0.000000 4 6 0 -3.076796 0.589554 0.000000 5 1 0 -3.559855 1.557435 0.000000 6 1 0 -1.997086 0.655648 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081731 1.804292 0.000000 4 C 1.327315 2.125187 2.125187 0.000000 5 H 2.125187 3.100219 2.521089 1.081731 0.000000 6 H 2.125187 2.521089 3.100219 1.081731 1.804292 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 0.663658 2 1 0 0.000000 -0.902146 1.260545 3 1 0 0.000000 0.902146 1.260545 4 6 0 0.000000 0.000000 -0.663658 5 1 0 0.000000 0.902146 -1.260545 6 1 0 0.000000 -0.902146 -1.260545 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0347152 29.7698154 24.9481611 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 27.4971109987 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: "\\icnas4.cc.ic.ac.uk\sw4913\Desktop\Computational\exercise 1 alkene optimise min.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) (B1U) (B3G) (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=7.64D-07 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113663106E-01 A.U. after 6 cycles NFock= 5 Conv=0.41D-08 -V/T= 1.0036 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 -0.000038659 -0.000066995 0.000000000 2 1 -0.000020198 0.000020633 0.000000000 3 1 0.000027971 -0.000007163 0.000000000 4 6 0.000038659 0.000066995 0.000000000 5 1 0.000020198 -0.000020633 0.000000000 6 1 -0.000027971 0.000007163 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066995 RMS 0.000029155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061798 RMS 0.000022026 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 5 DE= -3.71D-07 DEPred=-3.27D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.05D-03 DXMaxT set to 3.39D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35563 R2 -0.01667 0.35563 R3 0.01444 0.01444 0.84416 R4 -0.01667 -0.01667 0.01444 0.35563 R5 -0.01667 -0.01667 0.01444 -0.01667 0.35563 A1 0.00295 0.00295 -0.04077 0.00295 0.00295 A2 -0.00148 -0.00148 0.02039 -0.00148 -0.00148 A3 -0.00148 -0.00148 0.02039 -0.00148 -0.00148 A4 -0.00148 -0.00148 0.02039 -0.00148 -0.00148 A5 -0.00148 -0.00148 0.02039 -0.00148 -0.00148 A6 0.00295 0.00295 -0.04077 0.00295 0.00295 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 0.13878 A2 0.01061 0.15470 A3 0.01061 -0.00530 0.15470 A4 0.01061 -0.00530 -0.00530 0.15470 A5 0.01061 -0.00530 -0.00530 -0.00530 0.15470 A6 -0.02122 0.01061 0.01061 0.01061 0.01061 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 0.13878 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 1 1 1 0 Eigenvalues --- 0.02681 0.02681 0.02681 0.08897 0.16000 Eigenvalues --- 0.16000 0.16000 0.30496 0.37230 0.37230 Eigenvalues --- 0.37230 0.85219 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.07147366D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20282 -0.18383 -0.01899 Iteration 1 RMS(Cart)= 0.00008119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.23D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04417 -0.00003 -0.00011 0.00000 -0.00010 2.04407 R2 2.04417 -0.00003 -0.00011 0.00000 -0.00010 2.04407 R3 2.50826 0.00006 0.00009 -0.00001 0.00008 2.50834 R4 2.04417 -0.00003 -0.00011 0.00000 -0.00010 2.04407 R5 2.04417 -0.00003 -0.00011 0.00000 -0.00010 2.04407 A1 1.97258 -0.00001 -0.00001 -0.00008 -0.00010 1.97248 A2 2.15530 0.00001 0.00001 0.00004 0.00005 2.15535 A3 2.15530 0.00001 0.00001 0.00004 0.00005 2.15535 A4 2.15530 0.00001 0.00001 0.00004 0.00005 2.15535 A5 2.15530 0.00001 0.00001 0.00004 0.00005 2.15535 A6 1.97258 -0.00001 -0.00001 -0.00008 -0.00010 1.97248 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 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-8.395464D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0817 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3273 -DE/DX = 0.0001 ! ! R4 R(4,5) 1.0817 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0817 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0203 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4898 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4898 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4898 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4898 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0203 -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 -3.740190 -0.560087 0.000000 2 1 0 -3.257130 -1.527969 0.000000 3 1 0 -4.819899 -0.626181 0.000000 4 6 0 -3.076796 0.589554 0.000000 5 1 0 -3.559855 1.557435 0.000000 6 1 0 -1.997086 0.655648 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081731 1.804292 0.000000 4 C 1.327315 2.125187 2.125187 0.000000 5 H 2.125187 3.100219 2.521089 1.081731 0.000000 6 H 2.125187 2.521089 3.100219 1.081731 1.804292 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 0.663658 2 1 0 0.000000 -0.902146 1.260545 3 1 0 0.000000 0.902146 1.260545 4 6 0 0.000000 0.000000 -0.663658 5 1 0 0.000000 0.902146 -1.260545 6 1 0 0.000000 -0.902146 -1.260545 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0347152 29.7698154 24.9481611 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B1U) (B2U) (AG) (B3G) (B3U) Virtual (B2G) (B2U) (B1U) (B1U) (B3G) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 Alpha occ. eigenvalues -- -0.39228 Alpha virt. eigenvalues -- 0.04256 0.20067 0.21093 0.23162 0.23858 Alpha virt. eigenvalues -- 0.23909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286428 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856786 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856786 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286428 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856786 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856786 Mulliken charges: 1 1 C -0.286428 2 H 0.143214 3 H 0.143214 4 C -0.286428 5 H 0.143214 6 H 0.143214 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= 2.749711099869D+01 E-N=-4.056063710837D+01 KE=-6.985194538021D+00 Symmetry AG KE=-2.829745281014D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE=-3.305972024540D-17 Symmetry B3G KE=-8.749692624563D-01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE=-1.490848942175D+00 Symmetry B2U KE=-1.096049514404D+00 Symmetry B3U KE=-6.935815379711D-01 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RPM6|ZDO|C2H4|SW4913|02-Feb-2017|0 ||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-3.7401899406,-0.5600871942,0.|H,-3.2571304232,-1.52796870 18,0.|H,-4.8198994896,-0.6261810676,0.|C,-3.0767957506,0.5895536742,0. |H,-3.5598552681,1.5574351818,0.|H,-1.9970862017,0.6556475476,0.||Vers ion=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=4.100e-009|RMSF=2.91 6e-005|Dipole=0.,0.,0.|PG=D02H [C2"(C1.C1),SG(H4)]||@ WE LEARN WISDOM FROM FAILURE MUCH MORE THAN FROM SUCCESS. WE DISCOVER WHAT WILL DO BY FINDING OUT WHAT WILL NOT DO... AND HE WHO NEVER MADE A MISTAKE NEVER MADE A DISCOVERY Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 02 16:56:02 2017.