Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 16992. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 10-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experi ment\Tutorial Exercises\Ethene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 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=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=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=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.12241 1.07884 0. H -2.58924 0.15113 0. H -4.19241 1.07884 0. C -2.44713 2.25382 0. H -2.9803 3.18152 0. H -1.37713 2.25382 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.122407 1.078838 0.000000 2 1 0 -2.589243 0.151133 0.000000 3 1 0 -4.192407 1.078838 0.000000 4 6 0 -2.447132 2.253815 0.000000 5 1 0 -2.980296 3.181520 0.000000 6 1 0 -1.377132 2.253815 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 H 2.103938 2.427032 3.050630 1.070000 1.852234 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.677600 0.000000 2 1 0 0.924521 1.216266 0.000000 3 1 0 -0.927705 1.210764 0.000000 4 6 0 0.000000 -0.677600 0.000000 5 1 0 -0.924521 -1.216266 0.000000 6 1 0 0.927705 -1.210764 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 146.1648690 29.8053185 24.7569803 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.280478430872 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.747091132681 2.298410029567 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.753108231274 2.288011896607 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.280478430872 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.747091132681 -2.298410029567 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.753108231274 -2.288011896607 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5016763071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 2 Cut=1.00D-07 Err=2.42D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.276508131300E-01 A.U. after 10 cycles NFock= 9 Conv=0.13D-08 -V/T= 1.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.98672 -0.75235 -0.60012 -0.51938 -0.45522 Alpha occ. eigenvalues -- -0.38745 Alpha virt. eigenvalues -- 0.03710 0.20273 0.20969 0.23200 0.23657 Alpha virt. eigenvalues -- 0.24332 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98672 -0.75235 -0.60012 -0.51938 -0.45522 1 1 C 1S 0.59638 0.45410 0.00015 -0.00151 0.00064 2 1PX -0.00020 -0.00034 0.55453 0.00238 0.50611 3 1PY -0.18007 0.31559 0.00052 0.62150 -0.00351 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.23629 0.31188 0.30990 0.24092 0.34761 6 3 H 1S 0.23681 0.31133 -0.31058 0.23599 -0.35072 7 4 C 1S 0.59638 -0.45410 -0.00015 -0.00151 0.00064 8 1PX 0.00020 -0.00034 0.55453 -0.00238 -0.50611 9 1PY 0.18007 0.31559 0.00052 -0.62150 0.00351 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.23629 -0.31188 -0.30990 0.24092 0.34761 12 6 H 1S 0.23681 -0.31133 0.31058 0.23599 -0.35072 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.38745 0.03710 0.20273 0.20969 0.23200 1 1 C 1S 0.00000 0.00000 -0.13356 0.00146 0.52531 2 1PX 0.00000 0.00000 -0.01270 0.43854 -0.00431 3 1PY 0.00000 0.00000 0.62207 0.01647 -0.11469 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.20709 -0.40078 -0.32122 6 3 H 1S 0.00000 0.00000 -0.22834 0.38313 -0.32816 7 4 C 1S 0.00000 0.00000 0.13356 -0.00146 -0.52531 8 1PX 0.00000 0.00000 -0.01270 0.43854 -0.00431 9 1PY 0.00000 0.00000 0.62207 0.01647 -0.11469 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.20709 0.40078 0.32122 12 6 H 1S 0.00000 0.00000 0.22834 -0.38313 0.32816 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23657 0.24332 1 1 C 1S 0.37991 0.00155 2 1PX -0.00254 0.49380 3 1PY 0.28513 0.00201 4 1PZ 0.00000 0.00000 5 2 H 1S -0.36909 -0.35925 6 3 H 1S -0.37166 0.35650 7 4 C 1S 0.37991 0.00155 8 1PX 0.00254 -0.49380 9 1PY -0.28513 -0.00201 10 1PZ 0.00000 0.00000 11 5 H 1S -0.36909 -0.35925 12 6 H 1S -0.37166 0.35650 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12375 2 1PX 0.00026 1.12731 3 1PY 0.06997 -0.00017 1.03659 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.56490 0.69640 0.40909 0.00000 0.85604 6 3 H 1S 0.56395 -0.69864 0.40670 0.00000 -0.01651 7 4 C 1S 0.29892 0.00055 -0.50327 0.00000 -0.00178 8 1PX -0.00055 0.10269 0.00089 0.00000 -0.00943 9 1PY 0.50327 0.00089 -0.63820 0.00000 -0.01475 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00178 0.00943 0.01475 0.00000 0.08281 12 6 H 1S -0.00137 -0.00931 0.01433 0.00000 -0.01991 6 7 8 9 10 6 3 H 1S 0.85632 7 4 C 1S -0.00137 1.12375 8 1PX 0.00931 -0.00026 1.12731 9 1PY -0.01433 -0.06997 -0.00017 1.03659 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.01991 0.56490 -0.69640 -0.40909 0.00000 12 6 H 1S 0.08277 0.56395 0.69864 -0.40670 0.00000 11 12 11 5 H 1S 0.85604 12 6 H 1S -0.01651 0.85632 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12375 2 1PX 0.00000 1.12731 3 1PY 0.00000 0.00000 1.03659 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85604 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85632 7 4 C 1S 0.00000 1.12375 8 1PX 0.00000 0.00000 1.12731 9 1PY 0.00000 0.00000 0.00000 1.03659 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85604 12 6 H 1S 0.00000 0.85632 Gross orbital populations: 1 1 1 C 1S 1.12375 2 1PX 1.12731 3 1PY 1.03659 4 1PZ 1.00000 5 2 H 1S 0.85604 6 3 H 1S 0.85632 7 4 C 1S 1.12375 8 1PX 1.12731 9 1PY 1.03659 10 1PZ 1.00000 11 5 H 1S 0.85604 12 6 H 1S 0.85632 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287646 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856038 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856316 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287646 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856038 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856316 Mulliken charges: 1 1 C -0.287646 2 H 0.143962 3 H 0.143684 4 C -0.287646 5 H 0.143962 6 H 0.143684 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= 2.750167630708D+01 E-N=-4.056000423006D+01 KE=-6.985576524783D+00 Symmetry AG KE=-3.697708919437D+00 Symmetry BG KE=-5.034413715558D-17 Symmetry AU KE=-6.868965099807D-01 Symmetry BU KE=-2.600971095365D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.986724 -0.959098 2 (BU)--O -0.752349 -0.741516 3 (BU)--O -0.600115 -0.558970 4 (AG)--O -0.519378 -0.444155 5 (AG)--O -0.455221 -0.445602 6 (AU)--O -0.387448 -0.343448 7 (BG)--V 0.037099 -0.213763 8 (BU)--V 0.202728 -0.118603 9 (BU)--V 0.209686 -0.195492 10 (BU)--V 0.232003 -0.204214 11 (AG)--V 0.236572 -0.193282 12 (AG)--V 0.243317 -0.156823 Total kinetic energy from orbitals=-6.985576524783D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019656087 0.035259347 0.000000000 2 1 -0.003659200 -0.007206456 0.000000000 3 1 -0.004679283 -0.007146454 0.000000000 4 6 -0.019656087 -0.035259347 0.000000000 5 1 0.003659200 0.007206456 0.000000000 6 1 0.004679283 0.007146454 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.035259347 RMS 0.014015363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023765552 RMS 0.007797601 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=-2.88535396D-03 EMin= 2.68137380D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02182752 RMS(Int)= 0.00046042 Iteration 2 RMS(Cart)= 0.00047115 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.66D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00442 0.00000 0.01179 0.01179 2.03380 R2 2.02201 0.00468 0.00000 0.01247 0.01247 2.03448 R3 2.56096 -0.02377 0.00000 -0.04383 -0.04383 2.51712 R4 2.02201 0.00442 0.00000 0.01179 0.01179 2.03380 R5 2.02201 0.00468 0.00000 0.01247 0.01247 2.03448 A1 2.09241 -0.00938 0.00000 -0.05756 -0.05756 2.03486 A2 2.09836 0.00430 0.00000 0.02640 0.02640 2.12476 A3 2.09241 0.00507 0.00000 0.03116 0.03116 2.12357 A4 2.09836 0.00430 0.00000 0.02640 0.02640 2.12476 A5 2.09241 0.00507 0.00000 0.03116 0.03116 2.12357 A6 2.09241 -0.00938 0.00000 -0.05756 -0.05756 2.03486 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 0.023766 0.000450 NO RMS Force 0.007798 0.000300 NO Maximum Displacement 0.040776 0.001800 NO RMS Displacement 0.021982 0.001200 NO Predicted change in Energy=-1.460667D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.117408 1.089343 0.000000 2 1 0 -2.607235 0.141705 0.000000 3 1 0 -4.193530 1.057261 0.000000 4 6 0 -2.452131 2.243311 0.000000 5 1 0 -2.962304 3.190949 0.000000 6 1 0 -1.376009 2.275393 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076241 0.000000 3 H 1.076600 1.831549 0.000000 4 C 1.332005 2.107322 2.106938 0.000000 5 H 2.107322 3.069848 2.463441 1.076241 0.000000 6 H 2.106938 2.463441 3.069572 1.076600 1.831549 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.666002 0.000000 2 1 0 0.915286 1.232170 0.000000 3 1 0 -0.916263 1.231272 0.000000 4 6 0 0.000000 -0.666002 0.000000 5 1 0 -0.915286 -1.232170 0.000000 6 1 0 0.916263 -1.231272 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 149.4840185 30.1512765 25.0904700 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.5384879596 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000470 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=1.95D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.256734682530E-01 A.U. after 9 cycles NFock= 8 Conv=0.15D-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 0.004188213 0.007724025 0.000000000 2 1 -0.002355293 -0.004155139 0.000000000 3 1 -0.002292338 -0.004172160 0.000000000 4 6 -0.004188213 -0.007724025 0.000000000 5 1 0.002355293 0.004155139 0.000000000 6 1 0.002292338 0.004172160 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007724025 RMS 0.003691973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005523048 RMS 0.002789126 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= -1.98D-03 DEPred=-1.46D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-01 DXNew= 5.0454D-01 3.3503D-01 Trust test= 1.35D+00 RLast= 1.12D-01 DXMaxT set to 3.35D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36746 R2 -0.00484 0.36751 R3 0.01139 0.00842 0.66919 R4 -0.00484 -0.00484 0.01139 0.36746 R5 -0.00484 -0.00479 0.00842 -0.00484 0.36751 A1 0.01026 0.01028 -0.02518 0.01026 0.01028 A2 -0.00488 -0.00492 0.01377 -0.00488 -0.00492 A3 -0.00538 -0.00536 0.01141 -0.00538 -0.00536 A4 -0.00488 -0.00492 0.01377 -0.00488 -0.00492 A5 -0.00538 -0.00536 0.01141 -0.00538 -0.00536 A6 0.01026 0.01028 -0.02518 0.01026 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 A1 A2 A3 A4 A5 A1 0.13828 A2 0.01031 0.15513 A3 0.01141 -0.00544 0.15403 A4 0.01031 -0.00487 -0.00544 0.15513 A5 0.01141 -0.00544 -0.00597 -0.00544 0.15403 A6 -0.02172 0.01031 0.01141 0.01031 0.01141 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 0.13828 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 0.08638 0.16000 Eigenvalues --- 0.16000 0.16006 0.35720 0.37230 0.37230 Eigenvalues --- 0.37233 0.67345 RFO step: Lambda=-5.66287331D-04 EMin= 2.68137380D-02 Quartic linear search produced a step of 0.52778. Iteration 1 RMS(Cart)= 0.03158222 RMS(Int)= 0.00052797 Iteration 2 RMS(Cart)= 0.00053949 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.49D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03380 0.00254 0.00622 0.00636 0.01259 2.04639 R2 2.03448 0.00242 0.00658 0.00561 0.01220 2.04667 R3 2.51712 0.00075 -0.02313 0.01690 -0.00623 2.51089 R4 2.03380 0.00254 0.00622 0.00636 0.01259 2.04639 R5 2.03448 0.00242 0.00658 0.00561 0.01220 2.04667 A1 2.03486 -0.00552 -0.03038 -0.03138 -0.06176 1.97310 A2 2.12476 0.00270 0.01393 0.01598 0.02992 2.15467 A3 2.12357 0.00282 0.01644 0.01540 0.03184 2.15541 A4 2.12476 0.00270 0.01393 0.01598 0.02992 2.15467 A5 2.12357 0.00282 0.01644 0.01540 0.03184 2.15541 A6 2.03486 -0.00552 -0.03038 -0.03138 -0.06176 1.97310 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 0.005523 0.000450 NO RMS Force 0.002789 0.000300 NO Maximum Displacement 0.061160 0.001800 NO RMS Displacement 0.031687 0.001200 NO Predicted change in Energy=-6.042062D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116929 1.090970 0.000000 2 1 0 -2.632930 0.122248 0.000000 3 1 0 -4.197965 1.024896 0.000000 4 6 0 -2.452610 2.241684 0.000000 5 1 0 -2.936609 3.210405 0.000000 6 1 0 -1.371574 2.307757 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082902 0.000000 3 H 1.083053 1.806684 0.000000 4 C 1.328707 2.127093 2.127636 0.000000 5 H 2.127093 3.103053 2.523384 1.082902 0.000000 6 H 2.127636 2.523384 3.103904 1.083053 1.806684 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.664354 0.000000 2 1 0 0.903498 1.261319 0.000000 3 1 0 -0.903186 1.262066 0.000000 4 6 0 0.000000 -0.664354 0.000000 5 1 0 -0.903498 -1.261319 0.000000 6 1 0 0.903186 -1.262066 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.6269854 29.7105724 24.8958573 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4825338266 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000210 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=1.37D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251181262977E-01 A.U. after 9 cycles NFock= 8 Conv=0.51D-09 -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 0.000696894 0.001164541 0.000000000 2 1 -0.000337539 0.000651031 0.000000000 3 1 0.000834368 0.000089870 0.000000000 4 6 -0.000696894 -0.001164541 0.000000000 5 1 0.000337539 -0.000651031 0.000000000 6 1 -0.000834368 -0.000089870 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001164541 RMS 0.000585362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002247020 RMS 0.000709053 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= -5.55D-04 DEPred=-6.04D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 5.6346D-01 3.2998D-01 Trust test= 9.19D-01 RLast= 1.10D-01 DXMaxT set to 3.35D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37086 R2 -0.00115 0.37151 R3 0.01447 0.01122 0.65377 R4 -0.00144 -0.00115 0.01447 0.37086 R5 -0.00115 -0.00079 0.01122 -0.00115 0.37151 A1 0.00678 0.00631 -0.03475 0.00678 0.00631 A2 -0.00337 -0.00318 0.01847 -0.00337 -0.00318 A3 -0.00341 -0.00312 0.01628 -0.00341 -0.00312 A4 -0.00337 -0.00318 0.01847 -0.00337 -0.00318 A5 -0.00341 -0.00312 0.01628 -0.00341 -0.00312 A6 0.00678 0.00631 -0.03475 0.00678 0.00631 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 0.13951 A2 0.00998 0.15516 A3 0.01051 -0.00515 0.15463 A4 0.00998 -0.00484 -0.00515 0.15516 A5 0.01051 -0.00515 -0.00537 -0.00515 0.15463 A6 -0.02049 0.00998 0.01051 0.00998 0.01051 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 0.13951 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 0.08975 0.16000 Eigenvalues --- 0.16000 0.16008 0.36811 0.37230 0.37230 Eigenvalues --- 0.37248 0.66209 RFO step: Lambda=-1.31792500D-05 EMin= 2.68137380D-02 Quartic linear search produced a step of -0.02460. Iteration 1 RMS(Cart)= 0.00171295 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.19D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04639 -0.00073 -0.00031 -0.00153 -0.00184 2.04455 R2 2.04667 -0.00084 -0.00030 -0.00185 -0.00215 2.04453 R3 2.51089 -0.00225 0.00015 -0.00351 -0.00336 2.50754 R4 2.04639 -0.00073 -0.00031 -0.00153 -0.00184 2.04455 R5 2.04667 -0.00084 -0.00030 -0.00185 -0.00215 2.04453 A1 1.97310 0.00002 0.00152 -0.00197 -0.00045 1.97265 A2 2.15467 0.00004 -0.00074 0.00130 0.00056 2.15524 A3 2.15541 -0.00006 -0.00078 0.00067 -0.00011 2.15530 A4 2.15467 0.00004 -0.00074 0.00130 0.00056 2.15524 A5 2.15541 -0.00006 -0.00078 0.00067 -0.00011 2.15530 A6 1.97310 0.00002 0.00152 -0.00197 -0.00045 1.97265 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 0.002247 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.003193 0.001800 NO RMS Displacement 0.001713 0.001200 NO Predicted change in Energy=-6.943844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116379 1.091677 0.000000 2 1 0 -2.633181 0.123645 0.000000 3 1 0 -4.196275 1.025596 0.000000 4 6 0 -2.453160 2.240976 0.000000 5 1 0 -2.936358 3.209009 0.000000 6 1 0 -1.373264 2.307057 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081927 0.000000 3 H 1.081916 1.804655 0.000000 4 C 1.326932 2.124971 2.124994 0.000000 5 H 2.124971 3.100223 2.520849 1.081927 0.000000 6 H 2.124994 2.520849 3.100248 1.081916 1.804655 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663466 0.000000 2 1 0 0.902349 1.260402 0.000000 3 1 0 -0.902306 1.260448 0.000000 4 6 0 0.000000 -0.663466 0.000000 5 1 0 -0.902349 -1.260402 0.000000 6 1 0 0.902306 -1.260448 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 153.9727481 29.7826737 24.9555636 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4976680207 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000065 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=7.79D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251117090403E-01 A.U. after 7 cycles NFock= 6 Conv=0.38D-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 -0.000322718 -0.000576953 0.000000000 2 1 -0.000079269 0.000082962 0.000000000 3 1 0.000108616 -0.000024261 0.000000000 4 6 0.000322718 0.000576953 0.000000000 5 1 0.000079269 -0.000082962 0.000000000 6 1 -0.000108616 0.000024261 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576953 RMS 0.000226709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000595506 RMS 0.000164805 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= -6.42D-06 DEPred=-6.94D-06 R= 9.24D-01 TightC=F SS= 1.41D+00 RLast= 5.32D-03 DXNew= 5.6346D-01 1.5972D-02 Trust test= 9.24D-01 RLast= 5.32D-03 DXMaxT set to 3.35D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35900 R2 -0.01405 0.35753 R3 0.01248 0.01271 0.83403 R4 -0.01330 -0.01405 0.01248 0.35900 R5 -0.01405 -0.01477 0.01271 -0.01405 0.35753 A1 0.00453 0.00371 -0.04167 0.00453 0.00371 A2 -0.00158 -0.00118 0.02114 -0.00158 -0.00118 A3 -0.00295 -0.00253 0.02053 -0.00295 -0.00253 A4 -0.00158 -0.00118 0.02114 -0.00158 -0.00118 A5 -0.00295 -0.00253 0.02053 -0.00295 -0.00253 A6 0.00453 0.00371 -0.04167 0.00453 0.00371 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 0.13928 A2 0.01026 0.15491 A3 0.01046 -0.00517 0.15471 A4 0.01026 -0.00509 -0.00517 0.15491 A5 0.01046 -0.00517 -0.00529 -0.00517 0.15471 A6 -0.02072 0.01026 0.01046 0.01026 0.01046 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 0.13928 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 0.08961 0.15991 Eigenvalues --- 0.16000 0.16000 0.31628 0.37230 0.37230 Eigenvalues --- 0.37239 0.84210 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.85069914D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92840 0.07160 Iteration 1 RMS(Cart)= 0.00025400 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.62D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 -0.00011 0.00013 -0.00050 -0.00037 2.04418 R2 2.04453 -0.00011 0.00015 -0.00052 -0.00037 2.04416 R3 2.50754 0.00060 0.00024 0.00048 0.00072 2.50826 R4 2.04455 -0.00011 0.00013 -0.00050 -0.00037 2.04418 R5 2.04453 -0.00011 0.00015 -0.00052 -0.00037 2.04416 A1 1.97265 -0.00004 0.00003 -0.00011 -0.00008 1.97257 A2 2.15524 0.00003 -0.00004 0.00010 0.00006 2.15530 A3 2.15530 0.00002 0.00001 0.00001 0.00002 2.15531 A4 2.15524 0.00003 -0.00004 0.00010 0.00006 2.15530 A5 2.15530 0.00002 0.00001 0.00001 0.00002 2.15531 A6 1.97265 -0.00004 0.00003 -0.00011 -0.00008 1.97257 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 0.000596 0.000450 NO RMS Force 0.000165 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-3.008888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116466 1.091506 0.000000 2 1 0 -2.633404 0.123626 0.000000 3 1 0 -4.196167 1.025404 0.000000 4 6 0 -2.453073 2.241147 0.000000 5 1 0 -2.936135 3.209028 0.000000 6 1 0 -1.373372 2.307249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327315 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0364367 29.7698226 24.9482113 Standard basis: VSTO-6G (5D, 7F) There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971366028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000005 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock symm off for IB=4 I1= 1 I= 8 J= 3 Cut=1.00D-07 Err=1.21D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251113654054E-01 A.U. after 6 cycles NFock= 5 Conv=0.81D-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 -0.000035089 -0.000068241 0.000000000 2 1 -0.000019837 0.000020567 0.000000000 3 1 0.000023842 -0.000006903 0.000000000 4 6 0.000035089 0.000068241 0.000000000 5 1 0.000019837 -0.000020567 0.000000000 6 1 -0.000023842 0.000006903 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068241 RMS 0.000028520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062806 RMS 0.000021482 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= -3.44D-07 DEPred=-3.01D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 1.04D-03 DXMaxT set to 3.35D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35567 R2 -0.01752 0.35399 R3 0.01532 0.01747 0.84276 R4 -0.01663 -0.01752 0.01532 0.35567 R5 -0.01752 -0.01831 0.01747 -0.01752 0.35399 A1 0.00308 0.00213 -0.04018 0.00308 0.00213 A2 -0.00067 -0.00021 0.01977 -0.00067 -0.00021 A3 -0.00241 -0.00192 0.02041 -0.00241 -0.00192 A4 -0.00067 -0.00021 0.01977 -0.00067 -0.00021 A5 -0.00241 -0.00192 0.02041 -0.00241 -0.00192 A6 0.00308 0.00213 -0.04018 0.00308 0.00213 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 0.13868 A2 0.01065 0.15466 A3 0.01067 -0.00531 0.15464 A4 0.01065 -0.00534 -0.00531 0.15466 A5 0.01067 -0.00531 -0.00536 -0.00531 0.15464 A6 -0.02132 0.01065 0.01067 0.01065 0.01067 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 0.13868 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 0.08893 0.15984 Eigenvalues --- 0.16000 0.16000 0.30119 0.37230 0.37230 Eigenvalues --- 0.37245 0.85105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.00203111D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19419 -0.17975 -0.01444 Iteration 1 RMS(Cart)= 0.00007697 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.83D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 -0.00010 0.00000 -0.00010 2.04407 R2 2.04416 -0.00002 -0.00010 0.00001 -0.00009 2.04407 R3 2.50826 0.00006 0.00009 -0.00001 0.00008 2.50834 R4 2.04418 -0.00003 -0.00010 0.00000 -0.00010 2.04407 R5 2.04416 -0.00002 -0.00010 0.00001 -0.00009 2.04407 A1 1.97257 -0.00001 -0.00002 -0.00007 -0.00009 1.97248 A2 2.15530 0.00001 0.00002 0.00003 0.00005 2.15535 A3 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A4 2.15530 0.00001 0.00002 0.00003 0.00005 2.15535 A5 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A6 1.97257 -0.00001 -0.00002 -0.00007 -0.00009 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 0.000063 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-7.776704D-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) 113.02 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4897 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4903 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4897 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4903 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.02 -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 -3.116466 1.091506 0.000000 2 1 0 -2.633404 0.123626 0.000000 3 1 0 -4.196167 1.025404 0.000000 4 6 0 -2.453073 2.241147 0.000000 5 1 0 -2.936135 3.209028 0.000000 6 1 0 -1.373372 2.307249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327315 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0364367 29.7698226 24.9482113 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (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 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 1 1 C 1S 0.60030 0.44484 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 0.56014 -0.00001 0.50516 3 1PY -0.18421 0.32487 0.00000 0.61364 0.00001 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22989 0.31351 0.30516 0.24843 0.34987 6 3 H 1S 0.22990 0.31352 -0.30516 0.24844 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00001 -0.50516 9 1PY 0.18421 0.32487 0.00000 -0.61364 -0.00001 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22989 -0.31351 -0.30516 0.24843 0.34987 12 6 H 1S 0.22990 -0.31352 0.30516 0.24844 -0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05917 0.54646 2 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 3 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39611 -0.26645 -0.28406 6 3 H 1S 0.00000 0.00000 0.39604 -0.26653 -0.28408 7 4 C 1S 0.00000 0.00000 -0.00001 0.05917 -0.54646 8 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 9 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39611 0.26645 0.28406 12 6 H 1S 0.00000 0.00000 -0.39604 0.26653 0.28408 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23909 1 1 C 1S 0.00091 0.37367 2 1PX 0.49479 -0.00120 3 1PY 0.00073 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35809 -0.36714 6 3 H 1S 0.35630 -0.36887 7 4 C 1S 0.00091 0.37367 8 1PX -0.49479 0.00120 9 1PY -0.00073 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35809 -0.36714 12 6 H 1S 0.35630 -0.36887 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.06543 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55395 0.69534 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42390 0.00000 -0.00534 7 4 C 1S 0.32497 0.00000 -0.51262 0.00000 -0.00389 8 1PX 0.00000 0.11715 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60990 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00389 0.01161 0.01650 0.00000 0.09114 12 6 H 1S -0.00389 -0.01161 0.01650 0.00000 -0.02601 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00389 1.11649 8 1PX 0.01161 0.00000 1.13788 9 1PY -0.01650 -0.06543 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02601 0.55395 -0.69534 -0.42390 0.00000 12 6 H 1S 0.09114 0.55396 0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00534 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11649 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.13788 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11649 8 1PX 1.13788 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286427 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 0.856787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286427 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 0.856787 Mulliken charges: 1 1 C -0.286427 2 H 0.143214 3 H 0.143213 4 C -0.286427 5 H 0.143214 6 H 0.143213 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= 2.749713660279D+01 E-N=-4.056066659649D+01 KE=-6.985202176445D+00 Symmetry AG KE=-3.704718517238D+00 Symmetry BG KE=-1.652985719262D-17 Symmetry AU KE=-6.935816771292D-01 Symmetry BU KE=-2.586901982078D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987162 -0.958205 2 (BU)--O -0.756941 -0.745426 3 (BU)--O -0.588594 -0.548025 4 (AG)--O -0.531488 -0.456670 5 (AG)--O -0.442625 -0.437484 6 (AU)--O -0.392281 -0.346791 7 (BG)--V 0.042560 -0.210559 8 (BU)--V 0.200672 -0.204055 9 (BU)--V 0.210935 -0.127177 10 (BU)--V 0.231618 -0.190846 11 (AG)--V 0.238585 -0.160115 12 (AG)--V 0.239090 -0.189487 Total kinetic energy from orbitals=-6.985202176445D+00 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RPM6|ZDO|C2H4|SJP115|10-Mar-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-3.1164662132,1.0915063989,0.|H,-2.6 334042992,0.1236255618,0.|H,-4.196166931,1.0254041733,0.|C,-2.45307283 68,2.2411472211,0.|H,-2.9361347508,3.2090280582,0.|H,-1.373372119,2.30 72494467,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=8.1 06e-009|RMSF=2.852e-005|Dipole=0.,0.,0.|PG=C02H [SGH(C2H4)]||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. 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 Sat Mar 10 16:12:20 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/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=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=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: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ethene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.1164662132,1.0915063989,0. H,0,-2.6334042992,0.1236255618,0. H,0,-4.196166931,1.0254041733,0. C,0,-2.4530728368,2.2411472211,0. H,0,-2.9361347508,3.2090280582,0. H,0,-1.373372119,2.3072494467,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0817 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0817 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3273 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0817 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0817 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.02 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.4897 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.4903 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.4897 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.4903 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.02 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.116466 1.091506 0.000000 2 1 0 -2.633404 0.123626 0.000000 3 1 0 -4.196167 1.025404 0.000000 4 6 0 -2.453073 2.241147 0.000000 5 1 0 -2.936135 3.209028 0.000000 6 1 0 -1.373372 2.307249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081731 0.000000 3 H 1.081722 1.804281 0.000000 4 C 1.327315 2.125186 2.125184 0.000000 5 H 2.125186 3.100218 2.521090 1.081731 0.000000 6 H 2.125184 2.521090 3.100209 1.081722 1.804281 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2H[SGH(C2H4)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.663657 0.000000 2 1 0 0.902147 1.260543 0.000000 3 1 0 -0.902134 1.260547 0.000000 4 6 0 0.000000 -0.663657 0.000000 5 1 0 -0.902147 -1.260543 0.000000 6 1 0 0.902134 -1.260547 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0364367 29.7698226 24.9482113 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.000000000000 1.254130808160 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.704811181573 2.382081279048 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -1.704786707664 2.382088218856 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 0.000000000000 -1.254130808160 0.000000000000 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -1.704811181573 -2.382081279048 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 12 - 12 1.704786707664 -2.382088218856 0.000000000000 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 5 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of BG symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 5 symmetry adapted cartesian basis functions of BU symmetry. There are 5 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of BG symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 5 symmetry adapted basis functions of BU symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.4971366028 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 12 RedAO= T EigKep= 1.00D+00 NBF= 5 1 1 5 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sjp115\Desktop\Transition States and Reactivity Experiment\Tutorial Exercises\Ethene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (AG) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884413. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.251113654054E-01 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -V/T= 1.0036 Range of M.O.s used for correlation: 1 12 NBasis= 12 NAE= 6 NBE= 6 NFC= 0 NFV= 0 NROrb= 12 NOA= 6 NOB= 6 NVA= 6 NVB= 6 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=867471. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. LinEq1: Iter= 0 NonCon= 12 RMS=5.41D-01 Max=2.88D+00 NDo= 12 AX will form 12 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 12 RMS=4.94D-02 Max=1.77D-01 NDo= 12 LinEq1: Iter= 2 NonCon= 11 RMS=8.33D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 11 RMS=7.37D-04 Max=4.25D-03 NDo= 12 LinEq1: Iter= 4 NonCon= 11 RMS=4.47D-05 Max=2.00D-04 NDo= 12 LinEq1: Iter= 5 NonCon= 10 RMS=5.17D-06 Max=2.23D-05 NDo= 12 LinEq1: Iter= 6 NonCon= 6 RMS=1.86D-07 Max=9.51D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.70D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (AU) Virtual (BG) (BU) (BU) (BU) (AG) (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 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (BU)--O (AG)--O (AG)--O Eigenvalues -- -0.98716 -0.75694 -0.58859 -0.53149 -0.44262 1 1 C 1S 0.60030 0.44484 0.00000 -0.00198 0.00000 2 1PX 0.00000 0.00000 0.56014 -0.00001 0.50516 3 1PY -0.18421 0.32487 0.00000 0.61364 0.00001 4 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 5 2 H 1S 0.22989 0.31351 0.30516 0.24843 0.34987 6 3 H 1S 0.22990 0.31352 -0.30516 0.24844 -0.34987 7 4 C 1S 0.60030 -0.44484 0.00000 -0.00198 0.00000 8 1PX 0.00000 0.00000 0.56014 0.00001 -0.50516 9 1PY 0.18421 0.32487 0.00000 -0.61364 -0.00001 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.22989 -0.31351 -0.30516 0.24843 0.34987 12 6 H 1S 0.22990 -0.31352 0.30516 0.24844 -0.34987 6 7 8 9 10 (AU)--O (BG)--V (BU)--V (BU)--V (BU)--V Eigenvalues -- -0.39228 0.04256 0.20067 0.21093 0.23162 1 1 C 1S 0.00000 0.00000 0.00001 -0.05917 0.54646 2 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 3 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 4 1PZ 0.70711 0.70711 0.00000 0.00000 0.00000 5 2 H 1S 0.00000 0.00000 -0.39611 -0.26645 -0.28406 6 3 H 1S 0.00000 0.00000 0.39604 -0.26653 -0.28408 7 4 C 1S 0.00000 0.00000 -0.00001 0.05917 -0.54646 8 1PX 0.00000 0.00000 0.43156 -0.00004 -0.00001 9 1PY 0.00000 0.00000 0.00005 0.59537 -0.19999 10 1PZ 0.70711 -0.70711 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.39611 0.26645 0.28406 12 6 H 1S 0.00000 0.00000 -0.39604 0.26653 0.28408 11 12 (AG)--V (AG)--V Eigenvalues -- 0.23858 0.23909 1 1 C 1S 0.00091 0.37367 2 1PX 0.49479 -0.00120 3 1PY 0.00073 0.29918 4 1PZ 0.00000 0.00000 5 2 H 1S -0.35809 -0.36714 6 3 H 1S 0.35630 -0.36887 7 4 C 1S 0.00091 0.37367 8 1PX -0.49479 0.00120 9 1PY -0.00073 -0.29918 10 1PZ 0.00000 0.00000 11 5 H 1S -0.35809 -0.36714 12 6 H 1S 0.35630 -0.36887 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.06543 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.55395 0.69534 0.42390 0.00000 0.85679 6 3 H 1S 0.55396 -0.69534 0.42390 0.00000 -0.00534 7 4 C 1S 0.32497 0.00000 -0.51262 0.00000 -0.00389 8 1PX 0.00000 0.11715 0.00000 0.00000 -0.01161 9 1PY 0.51262 0.00000 -0.60990 0.00000 -0.01650 10 1PZ 0.00000 0.00000 0.00000 1.00000 0.00000 11 5 H 1S -0.00389 0.01161 0.01650 0.00000 0.09114 12 6 H 1S -0.00389 -0.01161 0.01650 0.00000 -0.02601 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S -0.00389 1.11649 8 1PX 0.01161 0.00000 1.13788 9 1PY -0.01650 -0.06543 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S -0.02601 0.55395 -0.69534 -0.42390 0.00000 12 6 H 1S 0.09114 0.55396 0.69534 -0.42390 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S -0.00534 0.85679 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11649 2 1PX 0.00000 1.13788 3 1PY 0.00000 0.00000 1.03206 4 1PZ 0.00000 0.00000 0.00000 1.00000 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85679 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85679 7 4 C 1S 0.00000 1.11649 8 1PX 0.00000 0.00000 1.13788 9 1PY 0.00000 0.00000 0.00000 1.03206 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 11 5 H 1S 0.85679 12 6 H 1S 0.00000 0.85679 Gross orbital populations: 1 1 1 C 1S 1.11649 2 1PX 1.13788 3 1PY 1.03206 4 1PZ 1.00000 5 2 H 1S 0.85679 6 3 H 1S 0.85679 7 4 C 1S 1.11649 8 1PX 1.13788 9 1PY 1.03206 10 1PZ 1.00000 11 5 H 1S 0.85679 12 6 H 1S 0.85679 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286427 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 0.856787 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286427 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 0.856787 Mulliken charges: 1 1 C -0.286427 2 H 0.143214 3 H 0.143213 4 C -0.286427 5 H 0.143214 6 H 0.143213 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 -0.339235 2 H 0.169617 3 H 0.169617 4 C -0.339235 5 H 0.169617 6 H 0.169617 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= 2.749713660279D+01 E-N=-4.056066659635D+01 KE=-6.985202176778D+00 Symmetry AG KE=-3.704718517540D+00 Symmetry BG KE= 1.652985719262D-17 Symmetry AU KE=-6.935816771292D-01 Symmetry BU KE=-2.586901982109D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.987162 -0.958205 2 (BU)--O -0.756941 -0.745426 3 (BU)--O -0.588594 -0.548025 4 (AG)--O -0.531488 -0.456670 5 (AG)--O -0.442625 -0.437484 6 (AU)--O -0.392281 -0.346791 7 (BG)--V 0.042560 -0.210559 8 (BU)--V 0.200672 -0.204055 9 (BU)--V 0.210935 -0.127177 10 (BU)--V 0.231618 -0.190846 11 (AG)--V 0.238585 -0.160115 12 (AG)--V 0.239090 -0.189487 Total kinetic energy from orbitals=-6.985202176778D+00 Exact polarizability: 11.801 0.000 28.978 0.000 0.000 3.424 Approx polarizability: 7.622 0.000 20.768 0.000 0.000 2.129 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 --- -7.2552 -0.0004 -0.0002 -0.0001 4.1838 19.9517 Low frequencies --- 837.8560 869.1299 1048.8696 Diagonal vibrational polarizability: 1.2557945 0.8706523 3.3578049 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU BG Frequencies -- 837.8560 869.1299 1048.8696 Red. masses -- 1.0540 1.0078 1.5402 Frc consts -- 0.4359 0.4485 0.9983 IR Inten -- 22.5205 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.16 2 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 -0.49 3 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 -0.49 4 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.16 5 1 0.27 -0.42 0.00 0.00 0.00 0.50 0.00 0.00 0.49 6 1 0.27 0.42 0.00 0.00 0.00 -0.50 0.00 0.00 0.49 4 5 6 AU AG AG Frequencies -- 1067.9299 1131.4136 1323.7888 Red. masses -- 1.1607 1.5965 1.0103 Frc consts -- 0.7800 1.2041 1.0431 IR Inten -- 142.3010 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.16 0.00 0.00 0.00 0.01 0.00 2 1 0.00 0.00 0.50 -0.19 0.45 0.00 -0.27 0.42 0.00 3 1 0.00 0.00 0.50 -0.19 -0.45 0.00 0.27 0.42 0.00 4 6 0.00 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 0.50 0.19 -0.45 0.00 0.27 -0.42 0.00 6 1 0.00 0.00 0.50 0.19 0.45 0.00 -0.27 -0.42 0.00 7 8 9 BU AG AG Frequencies -- 1333.7540 1777.9264 2708.8998 Red. masses -- 1.1038 7.6131 1.0829 Frc consts -- 1.1569 14.1789 4.6818 IR Inten -- 26.2483 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.07 0.00 0.00 0.55 0.00 -0.06 0.00 0.00 2 1 0.31 -0.39 0.00 0.30 0.11 0.00 0.40 0.30 0.00 3 1 -0.31 -0.39 0.00 -0.30 0.11 0.00 0.40 -0.30 0.00 4 6 0.00 0.07 0.00 0.00 -0.55 0.00 0.06 0.00 0.00 5 1 0.31 -0.39 0.00 -0.30 -0.11 0.00 -0.40 -0.30 0.00 6 1 -0.31 -0.39 0.00 0.30 -0.11 0.00 -0.40 0.30 0.00 10 11 12 BU AG BU Frequencies -- 2742.8290 2783.5524 2788.4744 Red. masses -- 1.1050 1.0564 1.0551 Frc consts -- 4.8979 4.8225 4.8337 IR Inten -- 109.7174 0.0000 136.8303 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 2 1 -0.40 -0.30 0.00 -0.42 -0.27 0.00 0.42 0.28 0.00 3 1 -0.40 0.30 0.00 0.42 -0.27 0.00 -0.42 0.28 0.00 4 6 0.07 0.00 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 5 1 -0.40 -0.30 0.00 0.42 0.27 0.00 0.42 0.28 0.00 6 1 -0.40 0.30 0.00 -0.42 0.27 0.00 -0.42 0.28 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 28.03130 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 11.71633 60.62318 72.33950 X 0.00000 1.00000 0.00000 Y 1.00000 0.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.39257 1.42872 1.19732 Rotational constants (GHZ): 154.03644 29.76982 24.94821 Zero-point vibrational energy 122105.4 (Joules/Mol) 29.18388 (Kcal/Mol) Vibrational temperatures: 1205.49 1250.48 1509.09 1536.51 1627.85 (Kelvin) 1904.63 1918.97 2558.04 3897.50 3946.31 4004.91 4011.99 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049571 Thermal correction to Enthalpy= 0.050515 Thermal correction to Gibbs Free Energy= 0.024991 Sum of electronic and zero-point Energies= 0.071619 Sum of electronic and thermal Energies= 0.074683 Sum of electronic and thermal Enthalpies= 0.075627 Sum of electronic and thermal Free Energies= 0.050102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 53.721 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.329 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.320005D-11 -11.494843 -26.467854 Total V=0 0.788981D+10 9.897067 22.788838 Vib (Bot) 0.427580D-21 -21.368982 -49.203900 Vib (V=0) 0.105421D+01 0.022927 0.052792 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128298D+04 3.108219 7.156939 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035089 -0.000068240 0.000000000 2 1 -0.000019837 0.000020567 0.000000000 3 1 0.000023842 -0.000006903 0.000000000 4 6 0.000035089 0.000068240 0.000000000 5 1 0.000019837 -0.000020567 0.000000000 6 1 -0.000023842 0.000006903 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068240 RMS 0.000028520 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062806 RMS 0.000021482 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 0.27148 R2 0.01307 0.27148 R3 0.03151 0.03151 0.78795 R4 0.00117 0.00098 0.03151 0.27148 R5 0.00098 0.00117 0.03151 0.01307 0.27148 A1 0.00214 0.00214 -0.03312 -0.00064 -0.00064 A2 0.01855 -0.02070 0.01656 0.00207 -0.00143 A3 -0.02070 0.01855 0.01656 -0.00143 0.00207 A4 0.00207 -0.00143 0.01656 0.01855 -0.02070 A5 -0.00143 0.00207 0.01656 -0.02070 0.01855 A6 -0.00064 -0.00064 -0.03312 0.00214 0.00214 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 0.05945 A2 -0.02972 0.07326 A3 -0.02972 -0.04354 0.07326 A4 -0.00138 0.00342 -0.00204 0.07326 A5 -0.00138 -0.00204 0.00342 -0.04354 0.07326 A6 0.00276 -0.00138 -0.00138 -0.02972 -0.02972 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 0.05945 D1 0.00000 0.03228 D2 0.00000 0.00523 0.02421 D3 0.00000 0.00523 -0.01375 0.02421 D4 0.00000 -0.02182 0.00523 0.00523 0.03228 ITU= 0 Eigenvalues --- 0.02092 0.03796 0.05411 0.08492 0.08830 Eigenvalues --- 0.10310 0.10997 0.26646 0.27090 0.27938 Eigenvalues --- 0.28252 0.80029 Angle between quadratic step and forces= 33.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00007765 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.46D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04418 -0.00003 0.00000 -0.00011 -0.00011 2.04407 R2 2.04416 -0.00002 0.00000 -0.00009 -0.00009 2.04407 R3 2.50826 0.00006 0.00000 0.00008 0.00008 2.50835 R4 2.04418 -0.00003 0.00000 -0.00011 -0.00011 2.04407 R5 2.04416 -0.00002 0.00000 -0.00009 -0.00009 2.04407 A1 1.97257 -0.00001 0.00000 -0.00009 -0.00009 1.97248 A2 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A3 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A4 2.15530 0.00001 0.00000 0.00005 0.00005 2.15535 A5 2.15531 0.00001 0.00000 0.00004 0.00004 2.15535 A6 1.97257 -0.00001 0.00000 -0.00009 -0.00009 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 0.000063 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-9.133142D-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) 113.02 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.4897 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.4903 -DE/DX = 0.0 ! ! A4 A(1,4,5) 123.4897 -DE/DX = 0.0 ! ! A5 A(1,4,6) 123.4903 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.02 -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-141|Freq|RPM6|ZDO|C2H4|SJP115|10-Mar-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.1164662132,1.0915063989,0.|H,-2.6334042992,0. 1236255618,0.|H,-4.196166931,1.0254041733,0.|C,-2.4530728368,2.2411472 211,0.|H,-2.9361347508,3.2090280582,0.|H,-1.373372119,2.3072494467,0.| |Version=EM64W-G09RevD.01|State=1-AG|HF=0.0251114|RMSD=3.650e-010|RMSF =2.852e-005|ZeroPoint=0.0465075|Thermal=0.0495711|Dipole=0.,0.,0.|Dipo leDeriv=-0.333713,0.0039965,0.,0.0039951,-0.3290917,0.,0.,0.,-0.354899 1,0.1064767,-0.0718747,0.,-0.0019162,0.2249247,0.,0.,0.,0.1774496,0.22 72363,0.0678777,0.,-0.0020794,0.1041665,0.,0.,0.,0.1774495,-0.333713,0 .0039965,0.,0.0039951,-0.3290917,0.,0.,0.,-0.3548991,0.1064767,-0.0718 747,0.,-0.0019162,0.2249247,0.,0.,0.,0.1774496,0.2272363,0.0678777,0., -0.0020794,0.1041665,0.,0.,0.,0.1774495|Polar=16.0912569,7.4358292,24. 6867696,0.,0.,3.4236278|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C0 2H [SGH(C2H4)]|NImag=0||0.53434976,0.20746832,0.77415919,0.,0.,0.13146 713,-0.07550475,0.07865178,0.,0.08454664,0.07554340,-0.18463520,0.,-0. 08526564,0.23293214,0.,0.,-0.04343363,0.,0.,0.02304986,-0.22411770,-0. 01034898,0.,-0.01709456,0.00680993,0.,0.26966261,-0.00724038,-0.036025 66,0.,0.02011923,-0.00153037,0.,0.02172440,0.04781975,0.,0.,-0.0434322 1,0.,0.,0.00863643,0.,0.,0.02304837,-0.21455667,-0.24808483,0.,0.00810 327,0.00479375,0.,-0.02827396,-0.03248025,0.,0.53434976,-0.24808483,-0 .50132398,0.,-0.01145507,-0.04427575,0.,-0.01623122,-0.00789865,0.,0.2 0746832,0.77415919,0.,0.,-0.05698349,0.,0.,0.00619116,0.,0.,0.00619112 ,0.,0.,0.13146713,0.00810327,-0.01145507,0.,-0.00088977,-0.00118132,0. ,0.00083917,-0.00086900,0.,-0.07550475,0.07865178,0.,0.08454664,0.0047 9375,-0.04427575,0.,-0.00118132,-0.00242304,0.,-0.00070013,-0.00006773 ,0.,0.07554340,-0.18463520,0.,-0.08526564,0.23293214,0.,0.,0.00619116, 0.,0.,0.00997679,0.,0.,-0.00442065,0.,0.,-0.04343363,0.,0.,0.02304986, -0.02827396,-0.01623122,0.,0.00083917,-0.00070013,0.,-0.00101552,-0.00 125399,0.,-0.22411770,-0.01034898,0.,-0.01709456,0.00680993,0.,0.26966 261,-0.03248025,-0.00789865,0.,-0.00086900,-0.00006773,0.,-0.00125399, -0.00229732,0.,-0.00724038,-0.03602566,0.,0.02011923,-0.00153037,0.,0. 02172440,0.04781975,0.,0.,0.00619112,0.,0.,-0.00442065,0.,0.,0.0099769 0,0.,0.,-0.04343221,0.,0.,0.00863643,0.,0.,0.02304837||0.00003509,0.00 006824,0.,0.00001984,-0.00002057,0.,-0.00002384,0.00000690,0.,-0.00003 509,-0.00006824,0.,-0.00001984,0.00002057,0.,0.00002384,-0.00000690,0. |||@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. 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 Sat Mar 10 16:12:23 2018.