Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2196. 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 09-Nov-2014 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=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; --------- ethylene1 --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -6.25461 -0.25657 -0.55857 H -5.89796 -1.26538 -0.55857 H -7.32461 -0.25656 -0.55857 C -5.74127 0.46938 0.69883 H -4.67127 0.46767 0.69981 H -6.09954 -0.03389 1.57249 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) 1.54 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 59.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1111 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 179.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 59.8889 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 -6.254611 -0.256575 -0.558570 2 1 0 -5.897956 -1.265385 -0.558570 3 1 0 -7.324611 -0.256562 -0.558570 4 6 0 -5.741268 0.469381 0.698835 5 1 0 -4.671270 0.467674 0.699813 6 1 0 -6.099537 -0.033887 1.572485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468153 3.024609 1.070000 0.000000 6 H 2.148263 2.469538 2.468154 1.070000 1.747303 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.770000 -0.109267 2 1 0 0.505250 -1.126666 0.763894 3 1 0 -1.008805 -1.126667 -0.108289 4 6 0 0.000000 0.770000 -0.109267 5 1 0 1.008805 1.126667 -0.108289 6 1 0 -0.505250 1.126666 0.763894 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1113419 24.2383151 23.0632979 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7548267985 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=2.20D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.179289028091 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0260 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (A) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16087 -0.82114 -0.54126 -0.50630 -0.46544 Alpha occ. eigenvalues -- -0.31600 Alpha virt. eigenvalues -- -0.03490 0.15996 0.16878 0.17000 0.17525 Alpha virt. eigenvalues -- 0.19200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.228957 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.849364 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.921680 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.228957 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.921680 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849364 Mulliken charges: 1 1 C -0.228957 2 H 0.150636 3 H 0.078320 4 C -0.228957 5 H 0.078320 6 H 0.150636 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= 1.6313 Tot= 1.6313 N-N= 2.675482679852D+01 E-N=-3.862223172772D+01 KE=-6.906807973824D+00 Symmetry A KE=-4.399591303021D+00 Symmetry B KE=-2.507216670803D+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 0.014312248 0.063825911 0.167740296 2 1 0.035935165 -0.006865393 -0.040697282 3 1 -0.023719046 0.007786721 -0.014932046 4 6 -0.014365224 -0.113421278 -0.139085040 5 1 0.023745295 0.016787344 0.000733620 6 1 -0.035908438 0.031886694 0.026240452 ------------------------------------------------------------------- Cartesian Forces: Max 0.167740296 RMS 0.063470312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.130903041 RMS 0.044975294 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 0.28519 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 0.00237 D2 0.00000 0.00000 0.00237 D3 0.00000 0.00000 0.00000 0.00237 D4 0.00000 0.00000 0.00000 0.00000 0.00237 ITU= 0 Eigenvalues --- 0.00237 0.05087 0.05087 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.28519 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.12644867D-01 EMin= 2.36823713D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.608 Iteration 1 RMS(Cart)= 0.08609049 RMS(Int)= 0.02000474 Iteration 2 RMS(Cart)= 0.01490987 RMS(Int)= 0.00734793 Iteration 3 RMS(Cart)= 0.00038965 RMS(Int)= 0.00733901 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00733901 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00733901 ClnCor: largest displacement from symmetrization is 3.08D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01845 0.00000 0.02314 0.02314 2.04515 R2 2.02201 0.02372 0.00000 0.02975 0.02975 2.05175 R3 2.91018 -0.13090 0.00000 -0.20011 -0.20011 2.71007 R4 2.02201 0.02372 0.00000 0.02975 0.02975 2.05175 R5 2.02201 0.01845 0.00000 0.02314 0.02314 2.04515 A1 1.91063 0.00895 0.00000 0.06186 0.04879 1.95943 A2 1.91063 0.04380 0.00000 0.11865 0.10992 2.02056 A3 1.91063 0.02275 0.00000 0.07170 0.06274 1.97338 A4 1.91063 0.02275 0.00000 0.07170 0.06274 1.97338 A5 1.91063 0.04380 0.00000 0.11865 0.10992 2.02056 A6 1.91063 0.00895 0.00000 0.06186 0.04879 1.95943 D1 1.04526 -0.01597 0.00000 -0.08442 -0.08442 0.96084 D2 -1.04914 -0.06768 0.00000 -0.27675 -0.28551 -1.33465 D3 3.13965 0.03575 0.00000 0.10791 0.11667 -3.02686 D4 1.04526 -0.01597 0.00000 -0.08442 -0.08442 0.96084 Item Value Threshold Converged? Maximum Force 0.130903 0.000450 NO RMS Force 0.044975 0.000300 NO Maximum Displacement 0.203003 0.001800 NO RMS Displacement 0.096768 0.001200 NO Predicted change in Energy=-5.869373D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.253326 -0.276480 -0.482499 2 1 0 -5.857935 -1.267060 -0.665995 3 1 0 -7.336673 -0.247221 -0.548347 4 6 0 -5.742655 0.393538 0.678086 5 1 0 -4.659202 0.463463 0.686626 6 1 0 -6.139462 0.058408 1.627552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082244 0.000000 3 H 1.085741 1.800161 0.000000 4 C 1.434108 2.139492 2.110829 0.000000 5 H 2.110829 2.502250 3.032998 1.085741 0.000000 6 H 2.139492 2.663922 2.502250 1.082244 1.800161 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.717054 -0.088533 2 1 0 0.603178 -1.187559 0.677009 3 1 0 -0.997295 -1.142441 -0.145809 4 6 0 0.000000 0.717054 -0.088533 5 1 0 0.997295 1.142441 -0.145809 6 1 0 -0.603178 1.187559 0.677009 --------------------------------------------------------------------- Rotational constants (GHZ): 132.8123853 26.6315739 24.5908280 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.9476212750 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007480 Ang= -0.86 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (A) (B) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=8.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.119096185387 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0171 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 -0.002302517 0.032175652 0.119623072 2 1 0.026008204 0.007584875 -0.038201536 3 1 -0.012115804 0.001556745 -0.009889834 4 6 0.002243347 -0.087569041 -0.087617829 5 1 0.012127429 0.009326126 0.003601919 6 1 -0.025960659 0.036925643 0.012484209 ------------------------------------------------------------------- Cartesian Forces: Max 0.119623072 RMS 0.044460460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081319218 RMS 0.031487292 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= -6.02D-02 DEPred=-5.87D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 5.0454D-01 1.3045D+00 Trust test= 1.03D+00 RLast= 4.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37333 R2 0.00073 0.37254 R3 0.00001 0.00313 0.24932 R4 0.00073 0.00024 0.00313 0.37254 R5 0.00103 0.00073 0.00001 0.00073 0.37333 A1 0.00144 0.00125 -0.00269 0.00125 0.00144 A2 -0.00177 -0.00303 0.02038 -0.00303 -0.00177 A3 -0.00017 -0.00075 0.00722 -0.00075 -0.00017 A4 -0.00017 -0.00075 0.00722 -0.00075 -0.00017 A5 -0.00177 -0.00303 0.02038 -0.00303 -0.00177 A6 0.00144 0.00125 -0.00269 0.00125 0.00144 D1 0.00072 0.00085 -0.00393 0.00085 0.00072 D2 -0.00232 -0.00267 0.01181 -0.00267 -0.00232 D3 0.00377 0.00438 -0.01967 0.00438 0.00377 D4 0.00072 0.00085 -0.00393 0.00085 0.00072 A1 A2 A3 A4 A5 A1 0.16182 A2 -0.00096 0.15147 A3 0.00030 -0.00380 0.15858 A4 0.00030 -0.00380 -0.00142 0.15858 A5 -0.00096 -0.00853 -0.00380 -0.00380 0.15147 A6 0.00182 -0.00096 0.00030 0.00030 -0.00096 D1 0.00072 0.00099 0.00067 0.00067 0.00099 D2 -0.00237 -0.00271 -0.00199 -0.00199 -0.00271 D3 0.00381 0.00469 0.00333 0.00333 0.00469 D4 0.00072 0.00099 0.00067 0.00067 0.00099 A6 D1 D2 D3 D4 A6 0.16182 D1 0.00072 0.00245 D2 -0.00237 -0.00034 0.00373 D3 0.00381 0.00049 -0.00204 0.00539 D4 0.00072 0.00008 -0.00034 0.00049 0.00245 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00224 0.03232 0.04183 0.14425 0.16000 Eigenvalues --- 0.16000 0.16000 0.25684 0.37206 0.37230 Eigenvalues --- 0.37230 0.37567 RFO step: Lambda=-1.51173979D-02 EMin= 2.24156898D-03 Quartic linear search produced a step of 1.40253. Iteration 1 RMS(Cart)= 0.11828029 RMS(Int)= 0.20756461 Iteration 2 RMS(Cart)= 0.08491657 RMS(Int)= 0.11166627 Iteration 3 RMS(Cart)= 0.06818903 RMS(Int)= 0.03871497 Iteration 4 RMS(Cart)= 0.01823074 RMS(Int)= 0.03067275 Iteration 5 RMS(Cart)= 0.00100335 RMS(Int)= 0.03065895 Iteration 6 RMS(Cart)= 0.00003736 RMS(Int)= 0.03065893 Iteration 7 RMS(Cart)= 0.00000175 RMS(Int)= 0.03065893 Iteration 8 RMS(Cart)= 0.00000008 RMS(Int)= 0.03065893 ClnCor: largest displacement from symmetrization is 6.71D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04515 0.00904 0.03245 -0.01556 0.01690 2.06204 R2 2.05175 0.01273 0.04172 -0.01337 0.02835 2.08010 R3 2.71007 -0.08132 -0.28066 0.02700 -0.25366 2.45641 R4 2.05175 0.01273 0.04172 -0.01337 0.02835 2.08010 R5 2.04515 0.00904 0.03245 -0.01556 0.01690 2.06204 A1 1.95943 -0.00054 0.06843 -0.02848 -0.01059 1.94884 A2 2.02056 0.03184 0.15417 0.06627 0.17538 2.19593 A3 1.97338 0.01435 0.08800 0.02892 0.07088 2.04426 A4 1.97338 0.01435 0.08800 0.02892 0.07088 2.04426 A5 2.02056 0.03184 0.15417 0.06627 0.17538 2.19593 A6 1.95943 -0.00054 0.06843 -0.02848 -0.01059 1.94884 D1 0.96084 -0.01715 -0.11840 -0.41800 -0.53641 0.42443 D2 -1.33465 -0.06273 -0.40044 -0.47110 -0.89009 -2.22474 D3 -3.02686 0.02843 0.16364 -0.36491 -0.18272 3.07361 D4 0.96084 -0.01715 -0.11840 -0.41800 -0.53641 0.42443 Item Value Threshold Converged? Maximum Force 0.081319 0.000450 NO RMS Force 0.031487 0.000300 NO Maximum Displacement 0.620617 0.001800 NO RMS Displacement 0.279969 0.001200 NO Predicted change in Energy=-8.997335D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.254619 -0.321813 -0.372129 2 1 0 -5.777997 -1.111447 -0.955219 3 1 0 -7.352349 -0.387128 -0.420654 4 6 0 -5.741537 0.275276 0.662238 5 1 0 -4.643869 0.282936 0.744074 6 1 0 -6.218883 0.386824 1.637113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091185 0.000000 3 H 1.100742 1.813555 0.000000 4 C 1.299878 2.130844 2.050889 0.000000 5 H 2.050889 2.473490 3.023482 1.100742 0.000000 6 H 2.130844 3.026448 2.473490 1.091185 1.813555 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.649939 -0.053107 2 1 0 0.793465 -1.288511 0.338459 3 1 0 -0.979088 -1.151845 -0.019814 4 6 0 0.000000 0.649939 -0.053107 5 1 0 0.979088 1.151845 -0.019814 6 1 0 -0.793465 1.288511 0.338459 --------------------------------------------------------------------- Rotational constants (GHZ): 145.1031177 30.7268881 26.1041416 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.2924248541 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.000000 0.000000 -0.013752 Ang= -1.58 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (B) (A) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=2.72D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.496716063259E-01 A.U. after 11 cycles NFock= 10 Conv=0.30D-08 -V/T= 1.0070 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 -0.044406078 -0.035660663 -0.006790881 2 1 0.011391099 0.014735322 -0.018987127 3 1 -0.005295894 0.001244244 -0.008356071 4 6 0.044355170 -0.011998198 0.034327261 5 1 0.005305610 0.007852203 0.003100318 6 1 -0.011349908 0.023827092 -0.003293499 ------------------------------------------------------------------- Cartesian Forces: Max 0.044406078 RMS 0.021334675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051324153 RMS 0.017906143 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.94D-02 DEPred=-9.00D-02 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 1.24D+00 DXNew= 8.4853D-01 3.7222D+00 Trust test= 7.72D-01 RLast= 1.24D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37218 R2 -0.00094 0.37013 R3 0.00508 0.00988 0.36010 R4 -0.00094 -0.00217 0.00988 0.37013 R5 -0.00012 -0.00094 0.00508 -0.00094 0.37218 A1 0.00165 0.00156 -0.00604 0.00156 0.00165 A2 -0.00440 -0.00674 0.00850 -0.00674 -0.00440 A3 -0.00189 -0.00327 0.01959 -0.00327 -0.00189 A4 -0.00189 -0.00327 0.01959 -0.00327 -0.00189 A5 -0.00440 -0.00674 0.00850 -0.00674 -0.00440 A6 0.00165 0.00156 -0.00604 0.00156 0.00165 D1 0.00012 -0.00007 0.01181 -0.00007 0.00012 D2 -0.00234 -0.00285 0.04372 -0.00285 -0.00234 D3 0.00259 0.00270 -0.02010 0.00270 0.00259 D4 0.00012 -0.00007 0.01181 -0.00007 0.00012 A1 A2 A3 A4 A5 A1 0.16183 A2 -0.00006 0.14960 A3 0.00052 -0.00858 0.15617 A4 0.00052 -0.00858 -0.00383 0.15617 A5 -0.00006 -0.01040 -0.00858 -0.00858 0.14960 A6 0.00183 -0.00006 0.00052 0.00052 -0.00006 D1 0.00058 -0.00269 0.00024 0.00024 -0.00269 D2 -0.00295 -0.00837 -0.00088 -0.00088 -0.00837 D3 0.00412 0.00299 0.00136 0.00136 0.00299 D4 0.00058 -0.00269 0.00024 0.00024 -0.00269 A6 D1 D2 D3 D4 A6 0.16183 D1 0.00058 0.00342 D2 -0.00295 0.00278 0.01133 D3 0.00412 -0.00067 -0.00340 0.00443 D4 0.00058 0.00105 0.00278 -0.00067 0.00342 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.01007 0.01827 0.14589 0.16000 Eigenvalues --- 0.16000 0.16263 0.35540 0.37230 0.37230 Eigenvalues --- 0.37279 0.38293 RFO step: Lambda=-4.47593411D-02 EMin= 4.10978824D-03 Quartic linear search produced a step of 0.25348. Iteration 1 RMS(Cart)= 0.11310092 RMS(Int)= 0.13172528 Iteration 2 RMS(Cart)= 0.05936189 RMS(Int)= 0.05544350 Iteration 3 RMS(Cart)= 0.03644963 RMS(Int)= 0.02622481 Iteration 4 RMS(Cart)= 0.00189815 RMS(Int)= 0.02613274 Iteration 5 RMS(Cart)= 0.00002751 RMS(Int)= 0.02613271 Iteration 6 RMS(Cart)= 0.00000085 RMS(Int)= 0.02613271 ClnCor: largest displacement from symmetrization is 1.48D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06204 0.00446 0.00428 -0.00002 0.00426 2.06630 R2 2.08010 0.00558 0.00719 -0.00245 0.00474 2.08484 R3 2.45641 0.05132 -0.06430 0.28271 0.21841 2.67482 R4 2.08010 0.00558 0.00719 -0.00245 0.00474 2.08484 R5 2.06204 0.00446 0.00428 -0.00002 0.00426 2.06630 A1 1.94884 -0.00179 -0.00268 0.06151 0.01751 1.96635 A2 2.19593 0.00155 0.04445 0.00283 0.00596 2.20190 A3 2.04426 0.01152 0.01797 0.09403 0.07067 2.11493 A4 2.04426 0.01152 0.01797 0.09403 0.07067 2.11493 A5 2.19593 0.00155 0.04445 0.00283 0.00596 2.20190 A6 1.94884 -0.00179 -0.00268 0.06151 0.01751 1.96635 D1 0.42443 -0.00848 -0.13597 -0.10857 -0.24454 0.17990 D2 -2.22474 -0.03595 -0.22562 -0.51632 -0.74179 -2.96654 D3 3.07361 0.01899 -0.04632 0.29918 0.25272 -2.95686 D4 0.42443 -0.00848 -0.13597 -0.10857 -0.24454 0.17990 Item Value Threshold Converged? Maximum Force 0.051324 0.000450 NO RMS Force 0.017906 0.000300 NO Maximum Displacement 0.375110 0.001800 NO RMS Displacement 0.186377 0.001200 NO Predicted change in Energy=-4.231061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.305496 -0.467448 -0.334610 2 1 0 -5.793469 -1.016459 -1.129611 3 1 0 -7.400063 -0.444417 -0.470802 4 6 0 -5.690928 0.169954 0.769716 5 1 0 -4.596200 0.297693 0.818796 6 1 0 -6.203097 0.585324 1.641933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093441 0.000000 3 H 1.103247 1.828225 0.000000 4 C 1.415455 2.241771 2.199427 0.000000 5 H 2.199427 2.637564 3.174183 1.103247 0.000000 6 H 2.241771 3.227222 2.637564 1.093441 1.828225 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.707727 0.001236 2 1 0 0.879440 -1.352895 0.078409 3 1 0 -0.939887 -1.278856 -0.085826 4 6 0 0.000000 0.707727 0.001236 5 1 0 0.939887 1.278856 -0.085826 6 1 0 -0.879440 1.352895 0.078409 --------------------------------------------------------------------- Rotational constants (GHZ): 150.1082858 26.5510853 22.6156403 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 26.7539912651 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.000000 0.000000 -0.015085 Ang= -1.73 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=1.42D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.390473833427E-01 A.U. after 10 cycles NFock= 9 Conv=0.46D-08 -V/T= 1.0056 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 0.032342876 0.049761048 0.084326034 2 1 0.007108141 0.006147185 0.003153524 3 1 0.004398506 -0.001783902 0.006277729 4 6 -0.032341157 -0.048151215 -0.085256164 5 1 -0.004407165 -0.006322600 -0.001593947 6 1 -0.007101201 0.000349483 -0.006907175 ------------------------------------------------------------------- Cartesian Forces: Max 0.085256164 RMS 0.034630271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.116560505 RMS 0.030589292 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.06D-02 DEPred=-4.23D-02 R= 2.51D-01 Trust test= 2.51D-01 RLast= 8.90D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37095 R2 -0.00235 0.36862 R3 0.00587 0.01619 0.64124 R4 -0.00235 -0.00368 0.01619 0.36862 R5 -0.00135 -0.00235 0.00587 -0.00235 0.37095 A1 -0.00109 -0.00236 -0.04527 -0.00236 -0.00109 A2 -0.00710 -0.00993 0.00480 -0.00993 -0.00710 A3 -0.00696 -0.00958 -0.00331 -0.00958 -0.00696 A4 -0.00696 -0.00958 -0.00331 -0.00958 -0.00696 A5 -0.00710 -0.00993 0.00480 -0.00993 -0.00710 A6 -0.00109 -0.00236 -0.04527 -0.00236 -0.00109 D1 -0.00004 -0.00044 0.00269 -0.00044 -0.00004 D2 -0.00481 -0.00711 -0.02974 -0.00711 -0.00481 D3 0.00473 0.00624 0.03513 0.00624 0.00473 D4 -0.00004 -0.00044 0.00269 -0.00044 -0.00004 A1 A2 A3 A4 A5 A1 0.16170 A2 -0.00528 0.14378 A3 -0.00697 -0.01921 0.13769 A4 -0.00697 -0.01921 -0.02231 0.13769 A5 -0.00528 -0.01622 -0.01921 -0.01921 0.14378 A6 0.00170 -0.00528 -0.00697 -0.00697 -0.00528 D1 0.00157 -0.00287 0.00043 0.00043 -0.00287 D2 0.00248 -0.01233 -0.00407 -0.00407 -0.01233 D3 0.00065 0.00659 0.00493 0.00493 0.00659 D4 0.00157 -0.00287 0.00043 0.00043 -0.00287 A6 D1 D2 D3 D4 A6 0.16170 D1 0.00157 0.00370 D2 0.00248 0.00492 0.02640 D3 0.00065 -0.00225 -0.01420 0.01208 D4 0.00157 0.00133 0.00492 -0.00225 0.00370 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00330 0.03179 0.14673 0.16000 Eigenvalues --- 0.16000 0.16052 0.36221 0.37230 0.37230 Eigenvalues --- 0.37246 0.65268 RFO step: Lambda=-1.23255306D-02 EMin= 2.36892673D-03 Quartic linear search produced a step of -0.36308. Iteration 1 RMS(Cart)= 0.07536072 RMS(Int)= 0.00739393 Iteration 2 RMS(Cart)= 0.00096571 RMS(Int)= 0.00728952 Iteration 3 RMS(Cart)= 0.00000351 RMS(Int)= 0.00728952 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00728952 ClnCor: largest displacement from symmetrization is 1.58D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06630 -0.00205 -0.00155 -0.00378 -0.00533 2.06097 R2 2.08484 -0.00518 -0.00172 -0.00820 -0.00992 2.07492 R3 2.67482 -0.11656 -0.07930 -0.09984 -0.17914 2.49568 R4 2.08484 -0.00518 -0.00172 -0.00820 -0.00992 2.07492 R5 2.06630 -0.00205 -0.00155 -0.00378 -0.00533 2.06097 A1 1.96635 0.00876 -0.00636 0.02335 0.02852 1.99487 A2 2.20190 -0.00942 -0.00217 -0.04953 -0.04017 2.16173 A3 2.11493 0.00066 -0.02566 0.02543 0.01129 2.12622 A4 2.11493 0.00066 -0.02566 0.02543 0.01129 2.12622 A5 2.20190 -0.00942 -0.00217 -0.04953 -0.04017 2.16173 A6 1.96635 0.00876 -0.00636 0.02335 0.02852 1.99487 D1 0.17990 -0.00370 0.08879 -0.14973 -0.06094 0.11895 D2 -2.96654 -0.00314 0.26933 -0.35583 -0.08677 -3.05330 D3 -2.95686 -0.00426 -0.09176 0.05637 -0.03512 -2.99197 D4 0.17990 -0.00370 0.08879 -0.14973 -0.06094 0.11895 Item Value Threshold Converged? Maximum Force 0.116561 0.000450 NO RMS Force 0.030589 0.000300 NO Maximum Displacement 0.129748 0.001800 NO RMS Displacement 0.075633 0.001200 NO Predicted change in Energy=-1.199581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.294079 -0.449579 -0.290423 2 1 0 -5.757472 -0.959188 -1.091550 3 1 0 -7.385153 -0.438747 -0.413070 4 6 0 -5.702358 0.140616 0.732156 5 1 0 -4.611154 0.250533 0.785037 6 1 0 -6.239038 0.581011 1.573274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090620 0.000000 3 H 1.098000 1.838624 0.000000 4 C 1.320656 2.130378 2.116366 0.000000 5 H 2.116366 2.509790 3.099296 1.098000 0.000000 6 H 2.130378 3.115349 2.509790 1.090620 1.838624 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.660328 0.003720 2 1 0 0.904791 -1.267953 0.043688 3 1 0 -0.930334 -1.239309 -0.066008 4 6 0 0.000000 0.660328 0.003720 5 1 0 0.930334 1.239309 -0.066008 6 1 0 -0.904791 1.267953 0.043688 --------------------------------------------------------------------- Rotational constants (GHZ): 148.3104452 30.0568964 25.0238784 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1746584473 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005405 Ang= -0.62 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=3.09D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.270702088815E-01 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 1.0038 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 -0.008759353 0.000958673 -0.002704675 2 1 0.003551280 -0.000314403 -0.004184278 3 1 -0.001670686 -0.003901983 0.001237917 4 6 0.008763376 0.002807958 0.000528388 5 1 0.001663288 -0.003023946 0.002763752 6 1 -0.003547905 0.003473701 0.002358896 ------------------------------------------------------------------- Cartesian Forces: Max 0.008763376 RMS 0.003869084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008913467 RMS 0.003527975 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.20D-02 DEPred=-1.20D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 1.4270D+00 6.9483D-01 Trust test= 9.98D-01 RLast= 2.32D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37275 R2 -0.00100 0.36906 R3 0.03005 0.02153 0.67959 R4 -0.00100 -0.00324 0.02153 0.36906 R5 0.00045 -0.00100 0.03005 -0.00100 0.37275 A1 -0.00224 -0.00155 -0.02331 -0.00155 -0.00224 A2 -0.00555 -0.00925 0.01476 -0.00925 -0.00555 A3 -0.00619 -0.00833 0.02198 -0.00833 -0.00619 A4 -0.00619 -0.00833 0.02198 -0.00833 -0.00619 A5 -0.00555 -0.00925 0.01476 -0.00925 -0.00555 A6 -0.00224 -0.00155 -0.02331 -0.00155 -0.00224 D1 0.00018 -0.00035 0.00388 -0.00035 0.00018 D2 -0.00369 -0.00542 0.00423 -0.00542 -0.00369 D3 0.00405 0.00472 0.00352 0.00472 0.00405 D4 0.00018 -0.00035 0.00388 -0.00035 0.00018 A1 A2 A3 A4 A5 A1 0.15755 A2 -0.00485 0.14470 A3 -0.00941 -0.01798 0.13724 A4 -0.00941 -0.01798 -0.02276 0.13724 A5 -0.00485 -0.01530 -0.01798 -0.01798 0.14470 A6 -0.00245 -0.00485 -0.00941 -0.00941 -0.00485 D1 0.00165 -0.00275 0.00061 0.00061 -0.00275 D2 -0.00071 -0.01065 -0.00458 -0.00458 -0.01065 D3 0.00401 0.00516 0.00580 0.00580 0.00516 D4 0.00165 -0.00275 0.00061 0.00061 -0.00275 A6 D1 D2 D3 D4 A6 0.15755 D1 0.00165 0.00372 D2 -0.00071 0.00516 0.02584 D3 0.00401 -0.00246 -0.01314 0.01059 D4 0.00165 0.00135 0.00516 -0.00246 0.00372 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00240 0.00317 0.03348 0.14632 0.15822 Eigenvalues --- 0.16000 0.16000 0.36116 0.37169 0.37230 Eigenvalues --- 0.37230 0.69218 RFO step: Lambda=-5.28405573D-03 EMin= 2.39784830D-03 Quartic linear search produced a step of -0.03049. Iteration 1 RMS(Cart)= 0.08695661 RMS(Int)= 0.10784935 Iteration 2 RMS(Cart)= 0.06615708 RMS(Int)= 0.03217402 Iteration 3 RMS(Cart)= 0.02499118 RMS(Int)= 0.00331656 Iteration 4 RMS(Cart)= 0.00076834 RMS(Int)= 0.00320721 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00320721 ClnCor: largest displacement from symmetrization is 1.10D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06097 0.00497 0.00016 0.01606 0.01622 2.07720 R2 2.07492 0.00148 0.00030 0.00614 0.00644 2.08136 R3 2.49568 0.00891 0.00546 0.01395 0.01941 2.51509 R4 2.07492 0.00148 0.00030 0.00614 0.00644 2.08136 R5 2.06097 0.00497 0.00016 0.01606 0.01622 2.07720 A1 1.99487 0.00021 -0.00087 0.01603 0.01006 2.00493 A2 2.16173 -0.00222 0.00122 -0.03114 -0.03495 2.12678 A3 2.12622 0.00205 -0.00034 0.01977 0.01439 2.14061 A4 2.12622 0.00205 -0.00034 0.01977 0.01439 2.14061 A5 2.16173 -0.00222 0.00122 -0.03114 -0.03495 2.12678 A6 1.99487 0.00021 -0.00087 0.01603 0.01006 2.00493 D1 0.11895 -0.00267 0.00186 -0.35822 -0.35636 -0.23740 D2 -3.05330 -0.00083 0.00265 -0.16169 -0.15970 3.07018 D3 -2.99197 -0.00451 0.00107 -0.55475 -0.55301 2.73820 D4 0.11895 -0.00267 0.00186 -0.35822 -0.35636 -0.23740 Item Value Threshold Converged? Maximum Force 0.008913 0.000450 NO RMS Force 0.003528 0.000300 NO Maximum Displacement 0.319781 0.001800 NO RMS Displacement 0.168786 0.001200 NO Predicted change in Energy=-3.940465D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.307782 -0.396331 -0.319698 2 1 0 -5.751764 -0.842000 -1.156640 3 1 0 -7.388661 -0.607968 -0.316624 4 6 0 -5.688541 0.192550 0.700659 5 1 0 -4.608006 0.082457 0.883475 6 1 0 -6.244499 0.695939 1.504252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099205 0.000000 3 H 1.101408 1.854679 0.000000 4 C 1.330928 2.126935 2.136844 0.000000 5 H 2.136844 2.514930 3.106279 1.101408 0.000000 6 H 2.126935 3.112618 2.514930 1.099205 1.854679 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.665464 -0.019057 2 1 0 0.933051 -1.245598 -0.052387 3 1 0 -0.908585 -1.259649 0.166729 4 6 0 0.000000 0.665464 -0.019057 5 1 0 0.908585 1.259649 0.166729 6 1 0 -0.933051 1.245598 -0.052387 --------------------------------------------------------------------- Rotational constants (GHZ): 144.9275336 29.6891993 24.8068644 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1058032109 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 0.000000 0.000000 -0.006826 Ang= -0.78 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 3 Cut=1.00D-07 Err=1.54D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.303037906580E-01 A.U. after 10 cycles NFock= 9 Conv=0.11D-08 -V/T= 1.0043 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 0.004892298 -0.007733924 0.008302695 2 1 -0.001079106 -0.000666892 0.000219004 3 1 0.000652726 0.010206111 -0.005388910 4 6 -0.004912360 -0.011047808 0.002549031 5 1 -0.000631391 0.009767047 -0.006151199 6 1 0.001077833 -0.000524534 0.000469379 ------------------------------------------------------------------- Cartesian Forces: Max 0.011047808 RMS 0.005656571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014583269 RMS 0.004708090 Search for a local minimum. Step number 6 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 4 6 5 DE= 3.23D-03 DEPred=-3.94D-03 R=-8.21D-01 Trust test=-8.21D-01 RLast= 7.68D-01 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36364 R2 -0.00317 0.36894 R3 0.01694 0.01931 0.66280 R4 -0.00317 -0.00336 0.01931 0.36894 R5 -0.00866 -0.00317 0.01694 -0.00317 0.36364 A1 0.00290 0.00027 -0.01455 0.00027 0.00290 A2 0.00275 -0.00706 0.02720 -0.00706 0.00275 A3 -0.00564 -0.00799 0.02326 -0.00799 -0.00564 A4 -0.00564 -0.00799 0.02326 -0.00799 -0.00564 A5 0.00275 -0.00706 0.02720 -0.00706 0.00275 A6 0.00290 0.00027 -0.01455 0.00027 0.00290 D1 -0.00035 -0.00165 0.00045 -0.00165 -0.00035 D2 -0.00249 -0.00456 0.00728 -0.00456 -0.00249 D3 0.00179 0.00126 -0.00639 0.00126 0.00179 D4 -0.00035 -0.00165 0.00045 -0.00165 -0.00035 A1 A2 A3 A4 A5 A1 0.15552 A2 -0.00923 0.13724 A3 -0.00941 -0.01838 0.13731 A4 -0.00941 -0.01838 -0.02269 0.13731 A5 -0.00923 -0.02276 -0.01838 -0.01838 0.13724 A6 -0.00448 -0.00923 -0.00941 -0.00941 -0.00923 D1 0.00022 -0.00288 0.00003 0.00003 -0.00288 D2 -0.00053 -0.01144 -0.00435 -0.00435 -0.01144 D3 0.00097 0.00567 0.00441 0.00441 0.00567 D4 0.00022 -0.00288 0.00003 0.00003 -0.00288 A6 D1 D2 D3 D4 A6 0.15552 D1 0.00022 0.00710 D2 -0.00053 0.00354 0.02652 D3 0.00097 0.00592 -0.01706 0.03127 D4 0.00022 0.00473 0.00354 0.00592 0.00710 ITU= -1 1 0 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.69857. Iteration 1 RMS(Cart)= 0.08066628 RMS(Int)= 0.05064420 Iteration 2 RMS(Cart)= 0.04115724 RMS(Int)= 0.00209189 Iteration 3 RMS(Cart)= 0.00175474 RMS(Int)= 0.00067672 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00067672 ClnCor: largest displacement from symmetrization is 2.63D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07720 -0.00044 -0.01133 0.00000 -0.01133 2.06586 R2 2.08136 -0.00262 -0.00450 0.00000 -0.00450 2.07686 R3 2.51509 -0.00528 -0.01356 0.00000 -0.01356 2.50153 R4 2.08136 -0.00262 -0.00450 0.00000 -0.00450 2.07686 R5 2.07720 -0.00044 -0.01133 0.00000 -0.01133 2.06586 A1 2.00493 -0.00089 -0.00703 0.00000 -0.00596 1.99897 A2 2.12678 0.00123 0.02442 0.00000 0.02549 2.15226 A3 2.14061 0.00091 -0.01005 0.00000 -0.00898 2.13163 A4 2.14061 0.00091 -0.01005 0.00000 -0.00898 2.13163 A5 2.12678 0.00123 0.02442 0.00000 0.02549 2.15226 A6 2.00493 -0.00089 -0.00703 0.00000 -0.00596 1.99897 D1 -0.23740 0.00521 0.24894 0.00000 0.24894 0.01154 D2 3.07018 -0.00417 0.11156 0.00000 0.11159 -3.10142 D3 2.73820 0.01458 0.38632 0.00000 0.38629 3.12449 D4 -0.23740 0.00521 0.24894 0.00000 0.24894 0.01154 Item Value Threshold Converged? Maximum Force 0.014583 0.000450 NO RMS Force 0.004708 0.000300 NO Maximum Displacement 0.222920 0.001800 NO RMS Displacement 0.117753 0.001200 NO Predicted change in Energy=-6.784225D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.297253 -0.433457 -0.299883 2 1 0 -5.753751 -0.924216 -1.111587 3 1 0 -7.391607 -0.490004 -0.383867 4 6 0 -5.699148 0.156858 0.722916 5 1 0 -4.604810 0.199623 0.814863 6 1 0 -6.242685 0.615842 1.552980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093207 0.000000 3 H 1.099027 1.844095 0.000000 4 C 1.323752 2.130048 2.123162 0.000000 5 H 2.123162 2.508843 3.111074 1.099027 0.000000 6 H 2.130048 3.116207 2.508843 1.093207 1.844095 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.661876 -0.003288 2 1 0 0.913363 -1.262322 0.015061 3 1 0 -0.930635 -1.246440 0.004670 4 6 0 0.000000 0.661876 -0.003288 5 1 0 0.930635 1.246440 0.004670 6 1 0 -0.913363 1.262322 0.015061 --------------------------------------------------------------------- Rotational constants (GHZ): 147.4299215 29.9785302 24.9144839 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1525581745 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Lowest energy guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001490 Ang= -0.17 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005339 Ang= 0.61 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) Virtual (A) (B) (A) (B) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=1.31D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.263039835921E-01 A.U. after 8 cycles NFock= 7 Conv=0.14D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005256800 -0.001287138 0.001383064 2 1 0.002047160 -0.000255738 -0.002779305 3 1 -0.000139953 0.000254161 -0.000840409 4 6 0.005253449 -0.001849481 0.000429215 5 1 0.000141138 0.000854800 0.000199673 6 1 -0.002044994 0.002283397 0.001607763 ------------------------------------------------------------------- Cartesian Forces: Max 0.005256800 RMS 0.002210450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003816274 RMS 0.001745586 Search for a local minimum. Step number 7 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 4 6 5 7 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36479 R2 -0.00241 0.36927 R3 0.02827 0.02257 0.68208 R4 -0.00241 -0.00303 0.02257 0.36927 R5 -0.00751 -0.00241 0.02827 -0.00241 0.36479 A1 0.00186 -0.00023 -0.01996 -0.00023 0.00186 A2 0.00278 -0.00754 0.01755 -0.00754 0.00278 A3 -0.00511 -0.00771 0.02215 -0.00771 -0.00511 A4 -0.00511 -0.00771 0.02215 -0.00771 -0.00511 A5 0.00278 -0.00754 0.01755 -0.00754 0.00278 A6 0.00186 -0.00023 -0.01996 -0.00023 0.00186 D1 -0.00041 -0.00173 -0.00042 -0.00173 -0.00041 D2 -0.00223 -0.00450 0.00648 -0.00450 -0.00223 D3 0.00141 0.00104 -0.00732 0.00104 0.00141 D4 -0.00041 -0.00173 -0.00042 -0.00173 -0.00041 A1 A2 A3 A4 A5 A1 0.15600 A2 -0.00883 0.13615 A3 -0.00922 -0.01903 0.13768 A4 -0.00922 -0.01903 -0.02232 0.13768 A5 -0.00883 -0.02385 -0.01903 -0.01903 0.13615 A6 -0.00400 -0.00883 -0.00922 -0.00922 -0.00883 D1 0.00047 -0.00276 -0.00073 -0.00073 -0.00276 D2 -0.00061 -0.01185 -0.00408 -0.00408 -0.01185 D3 0.00155 0.00632 0.00262 0.00262 0.00632 D4 0.00047 -0.00276 -0.00073 -0.00073 -0.00276 A6 D1 D2 D3 D4 A6 0.15600 D1 0.00047 0.00712 D2 -0.00061 0.00343 0.02654 D3 0.00155 0.00607 -0.01732 0.03183 D4 0.00047 0.00475 0.00343 0.00607 0.00712 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00239 0.02018 0.04601 0.14637 0.15191 Eigenvalues --- 0.16000 0.16000 0.34981 0.36856 0.37230 Eigenvalues --- 0.37230 0.69356 RFO step: Lambda=-2.66962818D-04 EMin= 2.39431327D-03 Quartic linear search produced a step of 0.00119. Iteration 1 RMS(Cart)= 0.01383410 RMS(Int)= 0.00036195 Iteration 2 RMS(Cart)= 0.00031827 RMS(Int)= 0.00012982 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012982 ClnCor: largest displacement from symmetrization is 4.04D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06586 0.00320 0.00001 0.00835 0.00835 2.07421 R2 2.07686 0.00019 0.00000 -0.00077 -0.00077 2.07609 R3 2.50153 0.00382 0.00001 0.00591 0.00591 2.50744 R4 2.07686 0.00019 0.00000 -0.00077 -0.00077 2.07609 R5 2.06586 0.00320 0.00001 0.00835 0.00835 2.07421 A1 1.99897 -0.00005 0.00000 0.00330 0.00310 2.00207 A2 2.15226 -0.00109 -0.00001 -0.01097 -0.01119 2.14108 A3 2.13163 0.00117 0.00001 0.00856 0.00836 2.13999 A4 2.13163 0.00117 0.00001 0.00856 0.00836 2.13999 A5 2.15226 -0.00109 -0.00001 -0.01097 -0.01119 2.14108 A6 1.99897 -0.00005 0.00000 0.00330 0.00310 2.00207 D1 0.01154 -0.00025 -0.00013 -0.01836 -0.01849 -0.00695 D2 -3.10142 -0.00188 -0.00006 -0.05820 -0.05825 3.12352 D3 3.12449 0.00138 -0.00020 0.02148 0.02128 -3.13742 D4 0.01154 -0.00025 -0.00013 -0.01836 -0.01849 -0.00695 Item Value Threshold Converged? Maximum Force 0.003816 0.000450 NO RMS Force 0.001746 0.000300 NO Maximum Displacement 0.024442 0.001800 NO RMS Displacement 0.013952 0.001200 NO Predicted change in Energy=-1.348386D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.301770 -0.443742 -0.293312 2 1 0 -5.751390 -0.912035 -1.119489 3 1 0 -7.395539 -0.492755 -0.384027 4 6 0 -5.694654 0.146022 0.728550 5 1 0 -4.600881 0.198381 0.817330 6 1 0 -6.245019 0.628776 1.546371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097627 0.000000 3 H 1.098618 1.849305 0.000000 4 C 1.326881 2.130247 2.130463 0.000000 5 H 2.130463 2.511566 3.119462 1.098618 0.000000 6 H 2.130247 3.118426 2.511566 1.097627 1.849305 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.663441 0.001285 2 1 0 0.923889 -1.256015 -0.007065 3 1 0 -0.925405 -1.255542 -0.000647 4 6 0 0.000000 0.663441 0.001285 5 1 0 0.925405 1.255542 -0.000647 6 1 0 -0.923889 1.256015 -0.007065 --------------------------------------------------------------------- Rotational constants (GHZ): 146.6233946 29.8667949 24.8128689 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1286390150 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002272 Ang= -0.26 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=1.21D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.262018760733E-01 A.U. after 9 cycles NFock= 8 Conv=0.14D-08 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157822 0.001416617 0.001011695 2 1 0.000064785 -0.000651268 -0.000056317 3 1 0.000266130 -0.000230425 -0.000028650 4 6 -0.000156489 -0.000168712 -0.001732710 5 1 -0.000266472 -0.000089836 0.000213691 6 1 -0.000065776 -0.000276375 0.000592292 ------------------------------------------------------------------- Cartesian Forces: Max 0.001732710 RMS 0.000633465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001175076 RMS 0.000430805 Search for a local minimum. Step number 8 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 4 6 5 7 8 DE= -1.02D-04 DEPred=-1.35D-04 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 7.1352D-01 2.1454D-01 Trust test= 7.57D-01 RLast= 7.15D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34945 R2 -0.00130 0.36984 R3 0.02826 0.02618 0.70281 R4 -0.00130 -0.00246 0.02618 0.36984 R5 -0.02286 -0.00130 0.02826 -0.00130 0.34945 A1 -0.00336 -0.00045 -0.02411 -0.00045 -0.00336 A2 0.00016 -0.00900 0.00825 -0.00900 0.00016 A3 -0.01792 -0.00804 0.01671 -0.00804 -0.01792 A4 -0.01792 -0.00804 0.01671 -0.00804 -0.01792 A5 0.00016 -0.00900 0.00825 -0.00900 0.00016 A6 -0.00336 -0.00045 -0.02411 -0.00045 -0.00336 D1 0.00040 -0.00231 -0.00286 -0.00231 0.00040 D2 -0.00338 -0.00682 -0.00597 -0.00682 -0.00338 D3 0.00418 0.00219 0.00025 0.00219 0.00418 D4 0.00040 -0.00231 -0.00286 -0.00231 0.00040 A1 A2 A3 A4 A5 A1 0.15487 A2 -0.00831 0.13975 A3 -0.01253 -0.01801 0.12919 A4 -0.01253 -0.01801 -0.03081 0.12919 A5 -0.00831 -0.02025 -0.01801 -0.01801 0.13975 A6 -0.00513 -0.00831 -0.01253 -0.01253 -0.00831 D1 0.00110 -0.00128 0.00115 0.00115 -0.00128 D2 0.00118 -0.00594 -0.00086 -0.00086 -0.00594 D3 0.00103 0.00337 0.00316 0.00316 0.00337 D4 0.00110 -0.00128 0.00115 0.00115 -0.00128 A6 D1 D2 D3 D4 A6 0.15487 D1 0.00110 0.00758 D2 0.00118 0.00550 0.03505 D3 0.00103 0.00492 -0.02167 0.03387 D4 0.00110 0.00521 0.00550 0.00492 0.00758 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.02277 0.05506 0.13951 0.14913 Eigenvalues --- 0.16000 0.16000 0.32669 0.36591 0.37230 Eigenvalues --- 0.37230 0.71386 RFO step: Lambda=-1.09897375D-05 EMin= 2.37220051D-03 Quartic linear search produced a step of -0.19054. Iteration 1 RMS(Cart)= 0.00422103 RMS(Int)= 0.00002685 Iteration 2 RMS(Cart)= 0.00002112 RMS(Int)= 0.00001384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001384 ClnCor: largest displacement from symmetrization is 3.62D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07421 0.00035 -0.00159 0.00315 0.00155 2.07577 R2 2.07609 -0.00025 0.00015 -0.00016 -0.00001 2.07608 R3 2.50744 -0.00118 -0.00113 -0.00070 -0.00182 2.50562 R4 2.07609 -0.00025 0.00015 -0.00016 -0.00001 2.07608 R5 2.07421 0.00035 -0.00159 0.00315 0.00155 2.07577 A1 2.00207 -0.00020 -0.00059 -0.00161 -0.00218 1.99989 A2 2.14108 0.00007 0.00213 -0.00110 0.00105 2.14213 A3 2.13999 0.00014 -0.00159 0.00275 0.00118 2.14117 A4 2.13999 0.00014 -0.00159 0.00275 0.00118 2.14117 A5 2.14108 0.00007 0.00213 -0.00110 0.00105 2.14213 A6 2.00207 -0.00020 -0.00059 -0.00161 -0.00218 1.99989 D1 -0.00695 0.00015 0.00352 0.00274 0.00626 -0.00069 D2 3.12352 0.00079 0.01110 0.00666 0.01776 3.14128 D3 -3.13742 -0.00048 -0.00405 -0.00119 -0.00524 3.14053 D4 -0.00695 0.00015 0.00352 0.00274 0.00626 -0.00069 Item Value Threshold Converged? Maximum Force 0.001175 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.008489 0.001800 NO RMS Displacement 0.004221 0.001200 NO Predicted change in Energy=-1.152709D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.301626 -0.440440 -0.294678 2 1 0 -5.751934 -0.916527 -1.117947 3 1 0 -7.395285 -0.492122 -0.385168 4 6 0 -5.694792 0.148855 0.726371 5 1 0 -4.601134 0.199686 0.817352 6 1 0 -6.244484 0.625195 1.549493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098449 0.000000 3 H 1.098613 1.848698 0.000000 4 C 1.325917 2.130683 2.130269 0.000000 5 H 2.130269 2.513097 3.119605 1.098613 0.000000 6 H 2.130683 3.120055 2.513097 1.098449 1.848698 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.662958 -0.000043 2 1 0 0.923995 -1.256949 -0.000189 3 1 0 -0.924703 -1.256148 0.000448 4 6 0 0.000000 0.662958 -0.000043 5 1 0 0.924703 1.256148 0.000448 6 1 0 -0.923995 1.256949 -0.000189 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7235789 29.8803771 24.8247898 Standard basis: VSTO-6G (5D, 7F) There are 6 symmetry adapted cartesian basis functions of A symmetry. There are 6 symmetry adapted cartesian basis functions of B symmetry. There are 6 symmetry adapted basis functions of A symmetry. There are 6 symmetry adapted basis functions of B symmetry. 12 basis functions, 72 primitive gaussians, 12 cartesian basis functions 6 alpha electrons 6 beta electrons nuclear repulsion energy 27.1294570297 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= 6 6 NBsUse= 12 1.00D-06 EigRej= -1.00D+00 NBFU= 6 6 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\wd812\Desktop\i)\ethylene1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000048 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=884405. 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=2 I1= 1 I= 7 J= 2 Cut=1.00D-07 Err=3.61D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.261905109842E-01 A.U. after 8 cycles NFock= 7 Conv=0.93D-09 -V/T= 1.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000227160 -0.000047570 -0.000034027 2 1 -0.000072813 0.000056515 0.000108479 3 1 0.000214274 0.000007288 -0.000046516 4 6 0.000227115 0.000005357 0.000058417 5 1 -0.000214219 0.000044282 0.000016720 6 1 0.000072803 -0.000065871 -0.000103073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227160 RMS 0.000117102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209820 RMS 0.000099466 Search for a local minimum. Step number 9 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 4 6 5 7 8 9 DE= -1.14D-05 DEPred=-1.15D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 7.1352D-01 6.3216D-02 Trust test= 9.86D-01 RLast= 2.11D-02 DXMaxT set to 4.24D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36027 R2 0.00601 0.36706 R3 0.02539 0.01721 0.70778 R4 0.00601 -0.00524 0.01721 0.36706 R5 -0.01203 0.00601 0.02539 0.00601 0.36027 A1 0.00059 -0.00356 -0.02918 -0.00356 0.00059 A2 0.00472 -0.01051 0.00258 -0.01051 0.00472 A3 -0.01518 -0.00592 0.01793 -0.00592 -0.01518 A4 -0.01518 -0.00592 0.01793 -0.00592 -0.01518 A5 0.00472 -0.01051 0.00258 -0.01051 0.00472 A6 0.00059 -0.00356 -0.02918 -0.00356 0.00059 D1 -0.00029 -0.00119 -0.00306 -0.00119 -0.00029 D2 0.00127 -0.00013 -0.00621 -0.00013 0.00127 D3 -0.00185 -0.00226 0.00009 -0.00226 -0.00185 D4 -0.00029 -0.00119 -0.00306 -0.00119 -0.00029 A1 A2 A3 A4 A5 A1 0.15131 A2 -0.01113 0.13766 A3 -0.01156 -0.01766 0.12994 A4 -0.01156 -0.01766 -0.03006 0.12994 A5 -0.01113 -0.02234 -0.01766 -0.01766 0.13766 A6 -0.00869 -0.01113 -0.01156 -0.01156 -0.01113 D1 0.00124 -0.00122 -0.00011 -0.00011 -0.00122 D2 0.00609 -0.00113 0.00037 0.00037 -0.00113 D3 -0.00361 -0.00131 -0.00059 -0.00059 -0.00131 D4 0.00124 -0.00122 -0.00011 -0.00011 -0.00122 A6 D1 D2 D3 D4 A6 0.15131 D1 0.00124 0.00743 D2 0.00609 0.00509 0.03509 D3 -0.00361 0.00503 -0.02253 0.03496 D4 0.00124 0.00506 0.00509 0.00503 0.00743 ITU= 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00237 0.02235 0.05693 0.13425 0.14936 Eigenvalues --- 0.16000 0.16000 0.34443 0.36611 0.37230 Eigenvalues --- 0.37230 0.71692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.61437504D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98802 0.01198 Iteration 1 RMS(Cart)= 0.00041823 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 8.69D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07577 -0.00014 -0.00002 -0.00032 -0.00034 2.07543 R2 2.07608 -0.00021 0.00000 -0.00056 -0.00056 2.07551 R3 2.50562 0.00001 0.00002 0.00001 0.00003 2.50565 R4 2.07608 -0.00021 0.00000 -0.00056 -0.00056 2.07551 R5 2.07577 -0.00014 -0.00002 -0.00032 -0.00034 2.07543 A1 1.99989 -0.00004 0.00003 -0.00027 -0.00025 1.99964 A2 2.14213 -0.00004 -0.00001 -0.00023 -0.00024 2.14189 A3 2.14117 0.00008 -0.00001 0.00050 0.00049 2.14166 A4 2.14117 0.00008 -0.00001 0.00050 0.00049 2.14166 A5 2.14213 -0.00004 -0.00001 -0.00023 -0.00024 2.14189 A6 1.99989 -0.00004 0.00003 -0.00027 -0.00025 1.99964 D1 -0.00069 0.00002 -0.00007 0.00069 0.00062 -0.00007 D2 3.14128 -0.00001 -0.00021 0.00054 0.00032 -3.14158 D3 3.14053 0.00004 0.00006 0.00085 0.00092 3.14144 D4 -0.00069 0.00002 -0.00007 0.00069 0.00062 -0.00007 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.000721 0.001800 YES RMS Displacement 0.000418 0.001200 YES Predicted change in Energy=-2.480913D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0984 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0986 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.3259 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0986 -DE/DX = -0.0002 ! ! R5 R(4,6) 1.0984 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 114.5852 -DE/DX = 0.0 ! ! A2 A(2,1,4) 122.7349 -DE/DX = 0.0 ! ! A3 A(3,1,4) 122.6798 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 122.6798 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 122.7349 -DE/DX = 0.0 ! ! A6 A(5,4,6) 114.5852 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.0395 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -180.0181 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.9391 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -0.0395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -6.301626 -0.440440 -0.294678 2 1 0 -5.751934 -0.916527 -1.117947 3 1 0 -7.395285 -0.492122 -0.385168 4 6 0 -5.694792 0.148855 0.726371 5 1 0 -4.601134 0.199686 0.817352 6 1 0 -6.244484 0.625195 1.549493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098449 0.000000 3 H 1.098613 1.848698 0.000000 4 C 1.325917 2.130683 2.130269 0.000000 5 H 2.130269 2.513097 3.119605 1.098613 0.000000 6 H 2.130683 3.120055 2.513097 1.098449 1.848698 6 6 H 0.000000 Stoichiometry C2H4 Framework group C2[X(C2H4)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 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 -0.662958 -0.000043 2 1 0 0.923995 -1.256949 -0.000189 3 1 0 -0.924703 -1.256148 0.000448 4 6 0 0.000000 0.662958 -0.000043 5 1 0 0.924703 1.256148 0.000448 6 1 0 -0.923995 1.256949 -0.000189 --------------------------------------------------------------------- Rotational constants (GHZ): 146.7235789 29.8803771 24.8247898 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.21841 -0.80427 -0.58042 -0.52555 -0.43494 Alpha occ. eigenvalues -- -0.38776 Alpha virt. eigenvalues -- 0.05286 0.14737 0.16151 0.18673 0.20428 Alpha virt. eigenvalues -- 0.21286 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.218023 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.890928 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.891050 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.218023 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.891050 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.890928 Mulliken charges: 1 1 C -0.218023 2 H 0.109072 3 H 0.108950 4 C -0.218023 5 H 0.108950 6 H 0.109072 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= 0.0005 Tot= 0.0005 N-N= 2.712945702973D+01 E-N=-3.921939685448D+01 KE=-7.084421711191D+00 Symmetry A KE=-4.538607056359D+00 Symmetry B KE=-2.545814654833D+00 1|1| IMPERIAL COLLEGE-CHWS-288|FOpt|RAM1|ZDO|C2H4|WD812|09-Nov-2014|0| |# opt am1 geom=connectivity||ethylene1||0,1|C,-6.301625548,-0.4404395 333,-0.2946782711|H,-5.7519337158,-0.9165272039,-1.1179465075|H,-7.395 2846292,-0.4921222839,-0.3851681384|C,-5.6947920906,0.1488548166,0.726 3706158|H,-4.6011339186,0.1996864081,0.8173522666|H,-6.2444836535,0.62 51946421,1.5494931619||Version=EM64W-G09RevD.01|State=1-A|HF=0.0261905 |RMSD=9.251e-010|RMSF=1.171e-004|Dipole=-0.0000002,-0.0001661,0.000096 |PG=C02 [X(C2H4)]||@ IF YOU WISH TO UNDERSTAND THE FRAGRANCE OF THE ROSE, OR THE TENACITY OF THE OAK; IF YOU ARE NOT SATISFIED UNTIL YOU KNOW THE SECRET PATHS BY WHICH THE SUNSHINE AND THE AIR ACHIEVE THESE WONDERS; IF YOU WISH TO SEE THE PATTERN WHICH UNDERLIES ONE LARGE FIELD OF HUMAN EXPERIENCE AND HUMAN MEASUREMENT, THEN TAKE UP CHEMISTRY. -- C. A. COULSON, 1973. Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 09 20:07:05 2014.