Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10412. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_ optimisedfragment2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.14228 1.89024 0. H 0.49895 2.39464 -0.87365 H -0.92772 1.89026 0. C 0.65559 0.43831 0. H 0.29892 -0.06609 -0.87365 H 0.29892 -0.06609 0.87365 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) -60.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9999 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -60.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 25 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.142276 1.890244 0.000000 2 1 0 0.498949 2.394642 -0.873652 3 1 0 -0.927724 1.890257 0.000000 4 6 0 0.655592 0.438312 0.000000 5 1 0 0.298917 -0.066087 -0.873650 6 1 0 0.298921 -0.066086 0.873653 --------------------------------------------------------------------- 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 2.468846 2.468845 1.070000 0.000000 6 H 2.148263 3.024610 2.468847 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 -0.109206 2 1 0 -1.008806 1.126666 -0.109208 3 1 0 0.504402 1.126667 0.764446 4 6 0 0.000000 -0.770000 -0.109206 5 1 0 -0.504402 -1.126667 0.764446 6 1 0 1.008806 -1.126666 -0.109208 --------------------------------------------------------------------- Rotational constants (GHZ): 129.1155910 24.2358741 23.0651124 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 26.9926154220 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= 3 Cut=1.00D-07 Err=1.08D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.166698674063 A.U. after 11 cycles NFock= 10 Conv=0.25D-08 -V/T= 1.0246 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.95126 -0.75062 -0.54823 -0.50840 -0.46928 Alpha occ. eigenvalues -- -0.32247 Alpha virt. eigenvalues -- -0.03314 0.15889 0.21002 0.21421 0.23126 Alpha virt. eigenvalues -- 0.23533 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.289865 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.875541 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.834594 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.289865 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.834594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.875541 Mulliken charges: 1 1 C -0.289865 2 H 0.124459 3 H 0.165406 4 C -0.289865 5 H 0.165406 6 H 0.124459 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= 1.6471 Tot= 1.6471 N-N= 2.699261542200D+01 E-N=-3.976795817381D+01 KE=-6.783349120369D+00 Symmetry A KE=-4.266553774545D+00 Symmetry B KE=-2.516795345824D+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 0.037041064 -0.139974634 -0.061052418 2 1 0.007672878 0.014730597 0.004192736 3 1 0.000748391 0.021038935 0.042780420 4 6 -0.103484503 0.116484238 0.020364593 5 1 0.045097202 -0.004830696 -0.014706053 6 1 0.012924967 -0.007448440 0.008420722 ------------------------------------------------------------------- Cartesian Forces: Max 0.139974634 RMS 0.055034474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113399525 RMS 0.039684623 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=-9.88909008D-02 EMin= 2.36824228D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.626 Iteration 1 RMS(Cart)= 0.09079501 RMS(Int)= 0.02295252 Iteration 2 RMS(Cart)= 0.01663807 RMS(Int)= 0.00857461 Iteration 3 RMS(Cart)= 0.00048654 RMS(Int)= 0.00856234 Iteration 4 RMS(Cart)= 0.00000677 RMS(Int)= 0.00856234 Iteration 5 RMS(Cart)= 0.00000012 RMS(Int)= 0.00856234 ClnCor: largest displacement from symmetrization is 1.98D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00608 0.00000 0.00808 0.00808 2.03009 R2 2.02201 -0.00075 0.00000 -0.00099 -0.00099 2.02101 R3 2.91018 -0.11340 0.00000 -0.18492 -0.18492 2.72526 R4 2.02201 -0.00075 0.00000 -0.00099 -0.00099 2.02101 R5 2.02201 0.00608 0.00000 0.00808 0.00808 2.03009 A1 1.91063 0.00548 0.00000 0.05962 0.04442 1.95506 A2 1.91063 0.02269 0.00000 0.07809 0.06747 1.97811 A3 1.91063 0.04528 0.00000 0.13273 0.12241 2.03304 A4 1.91063 0.04528 0.00000 0.13273 0.12241 2.03304 A5 1.91063 0.02269 0.00000 0.07809 0.06747 1.97811 A6 1.91063 0.00548 0.00000 0.05962 0.04442 1.95506 D1 -1.04720 0.01438 0.00000 0.08893 0.08893 -0.95827 D2 3.14159 -0.03395 0.00000 -0.11319 -0.12318 3.01841 D3 1.04719 0.06271 0.00000 0.29105 0.30104 1.34823 D4 -1.04720 0.01438 0.00000 0.08893 0.08893 -0.95827 Item Value Threshold Converged? Maximum Force 0.113400 0.000450 NO RMS Force 0.039685 0.000300 NO Maximum Displacement 0.207635 0.001800 NO RMS Displacement 0.102446 0.001200 NO Predicted change in Energy=-5.283364D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.116757 1.829067 -0.047352 2 1 0 0.502252 2.389379 -0.878924 3 1 0 -0.933690 1.979901 0.085251 4 6 0 0.579584 0.463595 -0.014820 5 1 0 0.408793 -0.118996 -0.895270 6 1 0 0.293236 -0.061665 0.877467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074275 0.000000 3 H 1.069474 1.777424 0.000000 4 C 1.442144 2.112179 2.144574 0.000000 5 H 2.144574 2.510168 2.677508 1.069474 0.000000 6 H 2.112179 3.022617 2.510168 1.074275 1.777424 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 0.721072 -0.085892 2 1 0 -0.984518 1.146637 -0.146607 3 1 0 0.597513 1.198016 0.661957 4 6 0 0.000000 -0.721072 -0.085892 5 1 0 -0.597513 -1.198016 0.661957 6 1 0 0.984518 -1.146637 -0.146607 --------------------------------------------------------------------- Rotational constants (GHZ): 136.7876197 26.4138666 24.4202138 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 27.2376726972 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.008009 Ang= 0.92 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= 2 Cut=1.00D-07 Err=1.04D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.111698665453 A.U. after 10 cycles NFock= 9 Conv=0.97D-08 -V/T= 1.0163 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 0.023121656 -0.099293626 -0.051606265 2 1 0.002631355 0.010444116 0.000687497 3 1 0.006929053 0.018650659 0.038076851 4 6 -0.081235056 0.078748229 0.016019488 5 1 0.042191235 -0.001284684 -0.007997166 6 1 0.006361758 -0.007264693 0.004819596 ------------------------------------------------------------------- Cartesian Forces: Max 0.099293626 RMS 0.040850981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076665631 RMS 0.029203384 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= -5.50D-02 DEPred=-5.28D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 4.46D-01 DXNew= 5.0454D-01 1.3382D+00 Trust test= 1.04D+00 RLast= 4.46D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37177 R2 0.00005 0.37241 R3 0.00879 0.00216 0.21539 R4 0.00005 0.00011 0.00216 0.37241 R5 -0.00053 0.00005 0.00879 0.00005 0.37177 A1 -0.00114 -0.00054 0.00231 -0.00054 -0.00114 A2 -0.00177 -0.00062 0.00939 -0.00062 -0.00177 A3 -0.00325 -0.00088 0.02388 -0.00088 -0.00325 A4 -0.00325 -0.00088 0.02388 -0.00088 -0.00325 A5 -0.00177 -0.00062 0.00939 -0.00062 -0.00177 A6 -0.00114 -0.00054 0.00231 -0.00054 -0.00114 D1 -0.00005 0.00011 0.00360 0.00011 -0.00005 D2 -0.00005 0.00062 0.01689 0.00062 -0.00005 D3 -0.00006 -0.00040 -0.00969 -0.00040 -0.00006 D4 -0.00005 0.00011 0.00360 0.00011 -0.00005 A1 A2 A3 A4 A5 A1 0.16118 A2 0.00056 0.15933 A3 -0.00043 -0.00296 0.15194 A4 -0.00043 -0.00296 -0.00806 0.15194 A5 0.00056 -0.00067 -0.00296 -0.00296 0.15933 A6 0.00118 0.00056 -0.00043 -0.00043 0.00056 D1 -0.00071 -0.00089 -0.00140 -0.00140 -0.00089 D2 -0.00362 -0.00438 -0.00666 -0.00666 -0.00438 D3 0.00221 0.00260 0.00386 0.00386 0.00260 D4 -0.00071 -0.00089 -0.00140 -0.00140 -0.00089 A6 D1 D2 D3 D4 A6 0.16118 D1 -0.00071 0.00246 D2 -0.00362 0.00056 0.00573 D3 0.00221 -0.00038 -0.00224 0.00385 D4 -0.00071 0.00009 0.00056 -0.00038 0.00246 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.03097 0.04355 0.14120 0.16000 Eigenvalues --- 0.16000 0.16003 0.22416 0.37204 0.37230 Eigenvalues --- 0.37230 0.37282 RFO step: Lambda=-1.15821693D-02 EMin= 2.20809054D-03 Quartic linear search produced a step of 1.53952. Iteration 1 RMS(Cart)= 0.11763370 RMS(Int)= 0.22166200 Iteration 2 RMS(Cart)= 0.09086146 RMS(Int)= 0.12237522 Iteration 3 RMS(Cart)= 0.07168687 RMS(Int)= 0.04279615 Iteration 4 RMS(Cart)= 0.02264152 RMS(Int)= 0.03068111 Iteration 5 RMS(Cart)= 0.00135167 RMS(Int)= 0.03065606 Iteration 6 RMS(Cart)= 0.00004718 RMS(Int)= 0.03065603 Iteration 7 RMS(Cart)= 0.00000221 RMS(Int)= 0.03065603 Iteration 8 RMS(Cart)= 0.00000010 RMS(Int)= 0.03065603 ClnCor: largest displacement from symmetrization is 5.71D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 0.00586 0.01244 0.01292 0.02536 2.05545 R2 2.02101 0.00055 -0.00153 0.00656 0.00503 2.02605 R3 2.72526 -0.07667 -0.28469 -0.02391 -0.30859 2.41666 R4 2.02101 0.00055 -0.00153 0.00656 0.00503 2.02605 R5 2.03009 0.00586 0.01244 0.01292 0.02536 2.05545 A1 1.95506 -0.00225 0.06839 -0.03650 -0.01876 1.93630 A2 1.97811 0.01326 0.10388 0.00464 0.06255 2.04066 A3 2.03304 0.03084 0.18845 0.03012 0.17374 2.20678 A4 2.03304 0.03084 0.18845 0.03012 0.17374 2.20678 A5 1.97811 0.01326 0.10388 0.00464 0.06255 2.04066 A6 1.95506 -0.00225 0.06839 -0.03650 -0.01876 1.93630 D1 -0.95827 0.01553 0.13691 0.43891 0.57581 -0.38246 D2 3.01841 -0.02700 -0.18964 0.45839 0.24980 -3.01498 D3 1.34823 0.05806 0.46345 0.41942 0.90183 2.25006 D4 -0.95827 0.01553 0.13691 0.43891 0.57581 -0.38246 Item Value Threshold Converged? Maximum Force 0.076666 0.000450 NO RMS Force 0.029203 0.000300 NO Maximum Displacement 0.633834 0.001800 NO RMS Displacement 0.288047 0.001200 NO Predicted change in Energy=-8.557774D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085632 1.730333 -0.108792 2 1 0 0.362506 2.283882 -1.003222 3 1 0 -0.793343 2.146396 0.342621 4 6 0 0.472500 0.513467 -0.038015 5 1 0 0.744204 -0.117291 -0.861301 6 1 0 0.095434 -0.075505 0.795060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087695 0.000000 3 H 1.072138 1.779376 0.000000 4 C 1.278843 2.019429 2.100881 0.000000 5 H 2.100881 2.435461 2.989608 1.072138 0.000000 6 H 2.019429 2.978565 2.435461 1.087695 1.779376 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 0.639422 -0.054154 2 1 0 -0.967880 1.131888 0.007201 3 1 0 0.778235 1.276240 0.317721 4 6 0 0.000000 -0.639422 -0.054154 5 1 0 -0.778235 -1.276240 0.317721 6 1 0 0.967880 -1.131888 0.007201 --------------------------------------------------------------------- Rotational constants (GHZ): 150.1971359 31.7038678 26.9002884 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 27.7916475375 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999923 0.000000 0.000000 0.012429 Ang= 1.42 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=3.43D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.504619761257E-01 A.U. after 10 cycles NFock= 9 Conv=0.78D-08 -V/T= 1.0072 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 -0.031005923 0.066998730 -0.044533518 2 1 0.002843820 0.012889430 0.001117846 3 1 0.009845191 0.010962078 0.020876509 4 6 -0.015114683 -0.083304198 0.016290742 5 1 0.025494934 0.001532061 0.000764648 6 1 0.007936661 -0.009078101 0.005483775 ------------------------------------------------------------------- Cartesian Forces: Max 0.083304198 RMS 0.030298202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093235892 RMS 0.027243518 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= -6.12D-02 DEPred=-8.56D-02 R= 7.16D-01 TightC=F SS= 1.41D+00 RLast= 1.31D+00 DXNew= 8.4853D-01 3.9164D+00 Trust test= 7.16D-01 RLast= 1.31D+00 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37081 R2 -0.00007 0.37261 R3 0.02021 0.01200 0.42119 R4 -0.00007 0.00030 0.01200 0.37261 R5 -0.00150 -0.00007 0.02021 -0.00007 0.37081 A1 -0.00049 -0.00061 -0.01116 -0.00061 -0.00049 A2 -0.00289 -0.00072 0.02376 -0.00072 -0.00289 A3 -0.00658 -0.00268 0.00690 -0.00268 -0.00658 A4 -0.00658 -0.00268 0.00690 -0.00268 -0.00658 A5 -0.00289 -0.00072 0.02376 -0.00072 -0.00289 A6 -0.00049 -0.00061 -0.01116 -0.00061 -0.00049 D1 -0.00003 -0.00030 -0.01325 -0.00030 -0.00003 D2 0.00143 0.00111 0.01180 0.00111 0.00143 D3 -0.00148 -0.00170 -0.03831 -0.00170 -0.00148 D4 -0.00003 -0.00030 -0.01325 -0.00030 -0.00003 A1 A2 A3 A4 A5 A1 0.16084 A2 0.00129 0.15805 A3 0.00277 -0.00701 0.14976 A4 0.00277 -0.00701 -0.01024 0.14976 A5 0.00129 -0.00195 -0.00701 -0.00701 0.15805 A6 0.00084 0.00129 0.00277 0.00277 0.00129 D1 -0.00045 -0.00091 0.00143 0.00143 -0.00091 D2 -0.00482 -0.00263 -0.00361 -0.00361 -0.00263 D3 0.00393 0.00081 0.00647 0.00647 0.00081 D4 -0.00045 -0.00091 0.00143 0.00143 -0.00091 A6 D1 D2 D3 D4 A6 0.16084 D1 -0.00045 0.00326 D2 -0.00482 -0.00009 0.00392 D3 0.00393 0.00186 -0.00172 0.00781 D4 -0.00045 0.00089 -0.00009 0.00186 0.00326 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00400 0.01041 0.01802 0.14020 0.16000 Eigenvalues --- 0.16000 0.16187 0.35609 0.37219 0.37230 Eigenvalues --- 0.37230 0.44462 RFO step: Lambda=-5.63719641D-02 EMin= 3.99813600D-03 Quartic linear search produced a step of 0.06948. Iteration 1 RMS(Cart)= 0.11631083 RMS(Int)= 0.09903398 Iteration 2 RMS(Cart)= 0.05302730 RMS(Int)= 0.03088230 Iteration 3 RMS(Cart)= 0.01770727 RMS(Int)= 0.01850015 Iteration 4 RMS(Cart)= 0.00051691 RMS(Int)= 0.01848979 Iteration 5 RMS(Cart)= 0.00000666 RMS(Int)= 0.01848979 Iteration 6 RMS(Cart)= 0.00000014 RMS(Int)= 0.01848979 ClnCor: largest displacement from symmetrization is 7.62D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05545 0.00636 0.00176 0.00767 0.00943 2.06488 R2 2.02605 0.00497 0.00035 0.00879 0.00913 2.03518 R3 2.41666 0.09324 -0.02144 0.26949 0.24805 2.66471 R4 2.02605 0.00497 0.00035 0.00879 0.00913 2.03518 R5 2.05545 0.00636 0.00176 0.00767 0.00943 2.06488 A1 1.93630 -0.00558 -0.00130 0.03359 0.00303 1.93934 A2 2.04066 0.01444 0.00435 0.09547 0.07061 2.11126 A3 2.20678 0.00349 0.01207 0.04136 0.02422 2.23101 A4 2.20678 0.00349 0.01207 0.04136 0.02422 2.23101 A5 2.04066 0.01444 0.00435 0.09547 0.07061 2.11126 A6 1.93630 -0.00558 -0.00130 0.03359 0.00303 1.93934 D1 -0.38246 0.00700 0.04001 0.13142 0.17142 -0.21103 D2 -3.01498 -0.02137 0.01736 -0.28761 -0.27166 2.99655 D3 2.25006 0.03537 0.06266 0.55045 0.61451 2.86457 D4 -0.38246 0.00700 0.04001 0.13142 0.17142 -0.21103 Item Value Threshold Converged? Maximum Force 0.093236 0.000450 NO RMS Force 0.027244 0.000300 NO Maximum Displacement 0.278004 0.001800 NO RMS Displacement 0.171663 0.001200 NO Predicted change in Energy=-4.556227D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026362 1.758075 -0.197703 2 1 0 0.337935 2.382304 -1.017208 3 1 0 -0.733539 2.293509 0.413098 4 6 0 0.375649 0.411890 -0.076994 5 1 0 0.891031 -0.191352 -0.805244 6 1 0 0.122218 -0.173144 0.810401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.092686 0.000000 3 H 1.076972 1.789334 0.000000 4 C 1.410106 2.183565 2.238522 0.000000 5 H 2.238522 2.640937 3.209069 1.076972 0.000000 6 H 2.183565 3.149127 2.640937 1.092686 1.789334 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 0.705053 -0.006195 2 1 0 -0.934481 1.267279 -0.074086 3 1 0 0.842513 1.365541 0.111255 4 6 0 0.000000 -0.705053 -0.006195 5 1 0 -0.842513 -1.365541 0.111255 6 1 0 0.934481 -1.267279 -0.074086 --------------------------------------------------------------------- Rotational constants (GHZ): 156.5907926 26.6506083 22.8502095 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 27.0961338496 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999926 0.000000 0.000000 0.012183 Ang= 1.40 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=1.58D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.368611988564E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 1.0053 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 0.030309950 -0.082346975 -0.008596828 2 1 -0.003241445 -0.006936058 0.002902110 3 1 0.006677063 -0.007219556 0.006302089 4 6 -0.035733206 0.080429639 0.005275800 5 1 0.003968192 0.010983076 0.000216722 6 1 -0.001980553 0.005089874 -0.006099894 ------------------------------------------------------------------- Cartesian Forces: Max 0.082346975 RMS 0.029771505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101800710 RMS 0.026944655 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= -1.36D-02 DEPred=-4.56D-02 R= 2.99D-01 Trust test= 2.99D-01 RLast= 7.64D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.37112 R2 0.00007 0.37265 R3 0.02979 0.01767 0.61889 R4 0.00007 0.00035 0.01767 0.37265 R5 -0.00118 0.00007 0.02979 0.00007 0.37112 A1 -0.00336 -0.00260 -0.05103 -0.00260 -0.00336 A2 -0.00638 -0.00334 -0.01282 -0.00334 -0.00638 A3 -0.00732 -0.00329 0.00368 -0.00329 -0.00732 A4 -0.00732 -0.00329 0.00368 -0.00329 -0.00732 A5 -0.00638 -0.00334 -0.01282 -0.00334 -0.00638 A6 -0.00336 -0.00260 -0.05103 -0.00260 -0.00336 D1 0.00099 0.00042 0.00023 0.00042 0.00099 D2 -0.00273 -0.00176 -0.04764 -0.00176 -0.00273 D3 0.00472 0.00261 0.04810 0.00261 0.00472 D4 0.00099 0.00042 0.00023 0.00042 0.00099 A1 A2 A3 A4 A5 A1 0.16298 A2 -0.00223 0.14471 A3 -0.00024 -0.01316 0.14755 A4 -0.00024 -0.01316 -0.01245 0.14755 A5 -0.00223 -0.01529 -0.01316 -0.01316 0.14471 A6 0.00298 -0.00223 -0.00024 -0.00024 -0.00223 D1 -0.00085 0.00087 0.00265 0.00265 0.00087 D2 -0.00091 -0.00654 -0.00764 -0.00764 -0.00654 D3 -0.00078 0.00829 0.01294 0.01294 0.00829 D4 -0.00085 0.00087 0.00265 0.00265 0.00087 A6 D1 D2 D3 D4 A6 0.16298 D1 -0.00085 0.00326 D2 -0.00091 -0.00097 0.01074 D3 -0.00078 0.00276 -0.01031 0.01818 D4 -0.00085 0.00089 -0.00097 0.00276 0.00326 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00390 0.01975 0.14283 0.15847 Eigenvalues --- 0.16000 0.16000 0.36260 0.37225 0.37230 Eigenvalues --- 0.37230 0.64173 RFO step: Lambda=-1.15978942D-02 EMin= 2.48885271D-03 Quartic linear search produced a step of -0.33721. Iteration 1 RMS(Cart)= 0.08373265 RMS(Int)= 0.01493028 Iteration 2 RMS(Cart)= 0.01086413 RMS(Int)= 0.00341326 Iteration 3 RMS(Cart)= 0.00015454 RMS(Int)= 0.00340914 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00340914 ClnCor: largest displacement from symmetrization is 6.93D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06488 -0.00722 -0.00318 -0.00697 -0.01015 2.05473 R2 2.03518 -0.00440 -0.00308 -0.00280 -0.00588 2.02930 R3 2.66471 -0.10180 -0.08364 -0.10138 -0.18502 2.47969 R4 2.03518 -0.00440 -0.00308 -0.00280 -0.00588 2.02930 R5 2.06488 -0.00722 -0.00318 -0.00697 -0.01015 2.05473 A1 1.93934 0.00754 -0.00102 0.02600 0.03038 1.96972 A2 2.11126 0.00215 -0.02381 0.03067 0.01225 2.12351 A3 2.23101 -0.00958 -0.00817 -0.04178 -0.04457 2.18643 A4 2.23101 -0.00958 -0.00817 -0.04178 -0.04457 2.18643 A5 2.11126 0.00215 -0.02381 0.03067 0.01225 2.12351 A6 1.93934 0.00754 -0.00102 0.02600 0.03038 1.96972 D1 -0.21103 0.00400 -0.05781 0.14876 0.09095 -0.12008 D2 2.99655 0.00141 0.09160 -0.16299 -0.07178 2.92477 D3 2.86457 0.00659 -0.20722 0.46050 0.25368 3.11825 D4 -0.21103 0.00400 -0.05781 0.14876 0.09095 -0.12008 Item Value Threshold Converged? Maximum Force 0.101801 0.000450 NO RMS Force 0.026945 0.000300 NO Maximum Displacement 0.165733 0.001800 NO RMS Displacement 0.091196 0.001200 NO Predicted change in Energy=-1.304989D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044025 1.698718 -0.227561 2 1 0 0.347307 2.323300 -1.026941 3 1 0 -0.668003 2.240870 0.457931 4 6 0 0.317402 0.444409 -0.093621 5 1 0 0.924670 -0.103650 -0.789345 6 1 0 0.089581 -0.122365 0.805889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087315 0.000000 3 H 1.073861 1.800693 0.000000 4 C 1.312196 2.098145 2.121910 0.000000 5 H 2.121910 2.505970 3.096624 1.073861 0.000000 6 H 2.098145 3.067078 2.505970 1.087315 1.800693 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 0.656098 0.011237 2 1 0 -0.919985 1.226935 -0.088893 3 1 0 0.876647 1.276229 0.021469 4 6 0 0.000000 -0.656098 0.011237 5 1 0 -0.876647 -1.276229 0.021469 6 1 0 0.919985 -1.226935 -0.088893 --------------------------------------------------------------------- Rotational constants (GHZ): 154.3493027 30.3207820 25.3914625 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 27.5776982847 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000000 0.000000 0.006682 Ang= 0.77 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (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=5.81D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.268672803086E-01 A.U. after 10 cycles NFock= 9 Conv=0.17D-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 0.004321432 0.022455726 -0.007236913 2 1 -0.006104801 0.000014890 -0.002492713 3 1 -0.002256078 0.000964900 0.002795983 4 6 0.006117035 -0.018765312 0.013629095 5 1 0.001985705 -0.001060487 -0.002961550 6 1 -0.004063294 -0.003609716 -0.003733901 ------------------------------------------------------------------- Cartesian Forces: Max 0.022455726 RMS 0.008384034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024222004 RMS 0.007095022 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= -9.99D-03 DEPred=-1.30D-02 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 3.56D-01 DXNew= 1.4270D+00 1.0678D+00 Trust test= 7.66D-01 RLast= 3.56D-01 DXMaxT set to 1.07D+00 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36998 R2 0.00030 0.37387 R3 0.02130 0.02958 0.63725 R4 0.00030 0.00157 0.02958 0.37387 R5 -0.00232 0.00030 0.02130 0.00030 0.36998 A1 0.00002 -0.00167 -0.01299 -0.00167 0.00002 A2 -0.00283 -0.00088 0.03899 -0.00088 -0.00283 A3 -0.00664 -0.00198 0.02029 -0.00198 -0.00664 A4 -0.00664 -0.00198 0.02029 -0.00198 -0.00664 A5 -0.00283 -0.00088 0.03899 -0.00088 -0.00283 A6 0.00002 -0.00167 -0.01299 -0.00167 0.00002 D1 0.00096 0.00021 -0.00174 0.00021 0.00096 D2 0.00115 0.00153 0.01381 0.00153 0.00115 D3 0.00077 -0.00110 -0.01729 -0.00110 0.00077 D4 0.00096 0.00021 -0.00174 0.00021 0.00096 A1 A2 A3 A4 A5 A1 0.15501 A2 -0.00871 0.14164 A3 -0.00039 -0.01162 0.14881 A4 -0.00039 -0.01162 -0.01119 0.14881 A5 -0.00871 -0.01836 -0.01162 -0.01162 0.14164 A6 -0.00499 -0.00871 -0.00039 -0.00039 -0.00871 D1 -0.00102 0.00044 0.00242 0.00242 0.00044 D2 -0.00724 -0.00840 -0.00527 -0.00527 -0.00840 D3 0.00519 0.00928 0.01012 0.01012 0.00928 D4 -0.00102 0.00044 0.00242 0.00242 0.00044 A6 D1 D2 D3 D4 A6 0.15501 D1 -0.00102 0.00330 D2 -0.00724 -0.00155 0.01061 D3 0.00519 0.00341 -0.01134 0.02052 D4 -0.00102 0.00093 -0.00155 0.00341 0.00330 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00265 0.00354 0.02568 0.14175 0.15427 Eigenvalues --- 0.16000 0.16000 0.36314 0.37133 0.37230 Eigenvalues --- 0.37230 0.65311 RFO step: Lambda=-7.00172307D-03 EMin= 2.64790663D-03 Quartic linear search produced a step of -0.14890. Iteration 1 RMS(Cart)= 0.08236347 RMS(Int)= 0.11105917 Iteration 2 RMS(Cart)= 0.06436865 RMS(Int)= 0.03521187 Iteration 3 RMS(Cart)= 0.02668743 RMS(Int)= 0.00413445 Iteration 4 RMS(Cart)= 0.00088801 RMS(Int)= 0.00401614 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00401614 ClnCor: largest displacement from symmetrization is 1.09D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05473 -0.00036 0.00151 -0.00867 -0.00716 2.04757 R2 2.02930 0.00358 0.00088 0.00388 0.00475 2.03405 R3 2.47969 0.02422 0.02755 -0.00042 0.02714 2.50683 R4 2.02930 0.00358 0.00088 0.00388 0.00475 2.03405 R5 2.05473 -0.00036 0.00151 -0.00867 -0.00716 2.04757 A1 1.96972 -0.00092 -0.00452 0.02054 0.00964 1.97936 A2 2.12351 0.00425 -0.00182 0.03459 0.02645 2.14996 A3 2.18643 -0.00293 0.00664 -0.03994 -0.03962 2.14681 A4 2.18643 -0.00293 0.00664 -0.03994 -0.03962 2.14681 A5 2.12351 0.00425 -0.00182 0.03459 0.02645 2.14996 A6 1.96972 -0.00092 -0.00452 0.02054 0.00964 1.97936 D1 -0.12008 0.00261 -0.01354 0.36117 0.34763 0.22754 D2 2.92477 0.00810 0.01069 0.57022 0.58025 -2.77817 D3 3.11825 -0.00288 -0.03777 0.15212 0.11501 -3.04993 D4 -0.12008 0.00261 -0.01354 0.36117 0.34763 0.22754 Item Value Threshold Converged? Maximum Force 0.024222 0.000450 NO RMS Force 0.007095 0.000300 NO Maximum Displacement 0.302683 0.001800 NO RMS Displacement 0.165792 0.001200 NO Predicted change in Energy=-5.507522D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.019457 1.726672 -0.205757 2 1 0 0.187134 2.276055 -1.124503 3 1 0 -0.564542 2.270059 0.516918 4 6 0 0.369544 0.457333 -0.044620 5 1 0 1.021081 -0.062177 -0.725937 6 1 0 -0.065742 -0.186660 0.710251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083527 0.000000 3 H 1.076375 1.805358 0.000000 4 C 1.326556 2.123010 2.115140 0.000000 5 H 2.115140 2.514289 3.081917 1.076375 0.000000 6 H 2.123010 3.081433 2.514289 1.083527 1.805358 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 0.663278 -0.015315 2 1 0 -0.891899 1.256314 0.148561 3 1 0 0.901743 1.249565 -0.056673 4 6 0 0.000000 -0.663278 -0.015315 5 1 0 -0.901743 -1.249565 -0.056673 6 1 0 0.891899 -1.256314 0.148561 --------------------------------------------------------------------- Rotational constants (GHZ): 153.2467053 29.8290249 25.1063460 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 27.5192812474 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.000000 0.000000 0.007942 Ang= 0.91 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (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=1.74D-02 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.283339622494E-01 A.U. after 10 cycles NFock= 9 Conv=0.11D-08 -V/T= 1.0041 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 -0.007264121 -0.001292499 -0.004776637 2 1 0.008221612 0.003274776 0.004435037 3 1 -0.002676076 0.001860525 0.000929483 4 6 -0.006930863 -0.003725992 -0.003915915 5 1 0.000743895 -0.002543627 -0.002112688 6 1 0.007905552 0.002426817 0.005440719 ------------------------------------------------------------------- Cartesian Forces: Max 0.008221612 RMS 0.004554970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012169695 RMS 0.004017308 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= 1.47D-03 DEPred=-5.51D-03 R=-2.66D-01 Trust test=-2.66D-01 RLast= 7.73D-01 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36998 R2 0.00056 0.37038 R3 0.02339 0.00829 0.52377 R4 0.00056 -0.00193 0.00829 0.37038 R5 -0.00232 0.00056 0.02339 0.00056 0.36998 A1 -0.00022 0.00194 0.00971 0.00194 -0.00022 A2 -0.00263 -0.00235 0.03283 -0.00235 -0.00263 A3 -0.00713 0.00348 0.05083 0.00348 -0.00713 A4 -0.00713 0.00348 0.05083 0.00348 -0.00713 A5 -0.00263 -0.00235 0.03283 -0.00235 -0.00263 A6 -0.00022 0.00194 0.00971 0.00194 -0.00022 D1 0.00121 -0.00025 0.00245 -0.00025 0.00121 D2 0.00198 -0.00173 0.01299 -0.00173 0.00198 D3 0.00044 0.00123 -0.00809 0.00123 0.00044 D4 0.00121 -0.00025 0.00245 -0.00025 0.00121 A1 A2 A3 A4 A5 A1 0.15130 A2 -0.00707 0.14151 A3 -0.00614 -0.00979 0.14074 A4 -0.00614 -0.00979 -0.01926 0.14074 A5 -0.00707 -0.01849 -0.00979 -0.00979 0.14151 A6 -0.00870 -0.00707 -0.00614 -0.00614 -0.00707 D1 -0.00024 0.00146 0.00198 0.00198 0.00146 D2 -0.00304 -0.00647 -0.00335 -0.00335 -0.00647 D3 0.00257 0.00939 0.00731 0.00731 0.00939 D4 -0.00024 0.00146 0.00198 0.00198 0.00146 A6 D1 D2 D3 D4 A6 0.15130 D1 -0.00024 0.00630 D2 -0.00304 0.00631 0.03006 D3 0.00257 0.00154 -0.01506 0.02051 D4 -0.00024 0.00393 0.00631 0.00154 0.00630 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 -0.58940. Iteration 1 RMS(Cart)= 0.07487314 RMS(Int)= 0.03382642 Iteration 2 RMS(Cart)= 0.02620364 RMS(Int)= 0.00140248 Iteration 3 RMS(Cart)= 0.00085429 RMS(Int)= 0.00104948 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00104948 ClnCor: largest displacement from symmetrization is 3.97D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04757 -0.00083 0.00422 0.00000 0.00422 2.05179 R2 2.03405 0.00302 -0.00280 0.00000 -0.00280 2.03125 R3 2.50683 0.00406 -0.01599 0.00000 -0.01599 2.49083 R4 2.03405 0.00302 -0.00280 0.00000 -0.00280 2.03125 R5 2.04757 -0.00083 0.00422 0.00000 0.00422 2.05179 A1 1.97936 -0.00105 -0.00568 0.00000 -0.00402 1.97533 A2 2.14996 0.00110 -0.01559 0.00000 -0.01393 2.13603 A3 2.14681 0.00073 0.02335 0.00000 0.02501 2.17182 A4 2.14681 0.00073 0.02335 0.00000 0.02501 2.17182 A5 2.14996 0.00110 -0.01559 0.00000 -0.01393 2.13603 A6 1.97936 -0.00105 -0.00568 0.00000 -0.00402 1.97533 D1 0.22754 -0.00475 -0.20489 0.00000 -0.20489 0.02265 D2 -2.77817 -0.01217 -0.34200 0.00000 -0.34200 -3.12017 D3 -3.04993 0.00268 -0.06779 0.00000 -0.06778 -3.11771 D4 0.22754 -0.00475 -0.20489 0.00000 -0.20489 0.02265 Item Value Threshold Converged? Maximum Force 0.012170 0.000450 NO RMS Force 0.004017 0.000300 NO Maximum Displacement 0.180702 0.001800 NO RMS Displacement 0.097097 0.001200 NO Predicted change in Energy=-1.388227D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.018174 1.710353 -0.217072 2 1 0 0.282757 2.307182 -1.072706 3 1 0 -0.626271 2.252538 0.484105 4 6 0 0.340069 0.449927 -0.074399 5 1 0 0.965452 -0.086146 -0.764990 6 1 0 0.023099 -0.152572 0.771413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085759 0.000000 3 H 1.074893 1.803601 0.000000 4 C 1.318092 2.109336 2.120175 0.000000 5 H 2.120175 2.507744 3.092453 1.074893 0.000000 6 H 2.109336 3.085221 2.507744 1.085759 1.803601 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 0.659046 0.000095 2 1 0 -0.916833 1.240590 0.009917 3 1 0 0.886460 1.266887 -0.010490 4 6 0 0.000000 -0.659046 0.000095 5 1 0 -0.886460 -1.266887 -0.010490 6 1 0 0.916833 -1.240590 0.009917 --------------------------------------------------------------------- Rotational constants (GHZ): 154.1446452 30.1502371 25.2187822 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 27.5513662999 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002525 Ang= 0.29 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005423 Ang= -0.62 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=1.51D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.253733530981E-01 A.U. after 7 cycles NFock= 6 Conv=0.92D-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 0.000216958 0.012015371 -0.007236517 2 1 -0.000473034 0.000995706 0.001271798 3 1 -0.002316466 0.001252715 0.001930745 4 6 -0.000172345 -0.011999599 0.007263837 5 1 0.001394783 -0.001578567 -0.002495154 6 1 0.001350104 -0.000685626 -0.000734709 ------------------------------------------------------------------- Cartesian Forces: Max 0.012015371 RMS 0.004833668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014775588 RMS 0.004123778 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 0.36931 R2 0.00140 0.37209 R3 0.02199 0.02831 0.63804 R4 0.00140 -0.00021 0.02831 0.37209 R5 -0.00299 0.00140 0.02199 0.00140 0.36931 A1 -0.00105 0.00012 -0.01137 0.00012 -0.00105 A2 -0.00239 -0.00204 0.03798 -0.00204 -0.00239 A3 -0.00976 0.00350 0.02371 0.00350 -0.00976 A4 -0.00976 0.00350 0.02371 0.00350 -0.00976 A5 -0.00239 -0.00204 0.03798 -0.00204 -0.00239 A6 -0.00105 0.00012 -0.01137 0.00012 -0.00105 D1 0.00121 -0.00071 -0.00141 -0.00071 0.00121 D2 0.00200 -0.00120 0.01445 -0.00120 0.00200 D3 0.00043 -0.00022 -0.01727 -0.00022 0.00043 D4 0.00121 -0.00071 -0.00141 -0.00071 0.00121 A1 A2 A3 A4 A5 A1 0.15316 A2 -0.00738 0.14228 A3 -0.00597 -0.00995 0.13453 A4 -0.00597 -0.00995 -0.02547 0.13453 A5 -0.00738 -0.01772 -0.00995 -0.00995 0.14228 A6 -0.00684 -0.00738 -0.00597 -0.00597 -0.00738 D1 0.00007 0.00199 0.00226 0.00226 0.00199 D2 -0.00404 -0.00471 -0.00460 -0.00460 -0.00471 D3 0.00418 0.00870 0.00913 0.00913 0.00870 D4 0.00007 0.00199 0.00226 0.00226 0.00199 A6 D1 D2 D3 D4 A6 0.15316 D1 0.00007 0.00647 D2 -0.00404 0.00644 0.03065 D3 0.00418 0.00176 -0.01540 0.02129 D4 0.00007 0.00410 0.00644 0.00176 0.00647 ITU= 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01647 0.04218 0.13300 0.14541 Eigenvalues --- 0.16000 0.16000 0.36315 0.36752 0.37230 Eigenvalues --- 0.37230 0.65300 RFO step: Lambda=-5.02866602D-04 EMin= 2.36828780D-03 Quartic linear search produced a step of 0.00056. Iteration 1 RMS(Cart)= 0.01326921 RMS(Int)= 0.00010935 Iteration 2 RMS(Cart)= 0.00009166 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000068 ClnCor: largest displacement from symmetrization is 4.62D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05179 -0.00059 0.00000 -0.00310 -0.00310 2.04868 R2 2.03125 0.00320 0.00000 0.00714 0.00714 2.03839 R3 2.49083 0.01478 0.00001 0.02186 0.02186 2.51270 R4 2.03125 0.00320 0.00000 0.00714 0.00714 2.03839 R5 2.05179 -0.00059 0.00000 -0.00310 -0.00310 2.04868 A1 1.97533 -0.00086 0.00000 -0.00167 -0.00167 1.97367 A2 2.13603 0.00219 0.00001 0.01285 0.01285 2.14888 A3 2.17182 -0.00133 -0.00001 -0.01118 -0.01119 2.16063 A4 2.17182 -0.00133 -0.00001 -0.01118 -0.01119 2.16063 A5 2.13603 0.00219 0.00001 0.01285 0.01285 2.14888 A6 1.97533 -0.00086 0.00000 -0.00167 -0.00167 1.97367 D1 0.02265 -0.00048 0.00008 -0.02187 -0.02179 0.00087 D2 -3.12017 -0.00043 0.00013 -0.02378 -0.02365 3.13937 D3 -3.11771 -0.00052 0.00003 -0.01995 -0.01992 -3.13764 D4 0.02265 -0.00048 0.00008 -0.02187 -0.02179 0.00087 Item Value Threshold Converged? Maximum Force 0.014776 0.000450 NO RMS Force 0.004124 0.000300 NO Maximum Displacement 0.022822 0.001800 NO RMS Displacement 0.013250 0.001200 NO Predicted change in Energy=-2.522230D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017654 1.715917 -0.222479 2 1 0 0.288915 2.319259 -1.069417 3 1 0 -0.635377 2.254450 0.478900 4 6 0 0.338450 0.443975 -0.069665 5 1 0 0.959069 -0.093535 -0.769270 6 1 0 0.033530 -0.158784 0.778282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084117 0.000000 3 H 1.078671 1.804383 0.000000 4 C 1.329661 2.125711 2.127694 0.000000 5 H 2.127694 2.522056 3.100519 1.078671 0.000000 6 H 2.125711 3.101598 2.522056 1.084117 1.804383 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 0.664831 0.000348 2 1 0 -0.907959 1.257215 -0.000662 3 1 0 0.896408 1.264815 -0.001425 4 6 0 0.000000 -0.664831 0.000348 5 1 0 -0.896408 -1.264815 -0.001425 6 1 0 0.907959 -1.257215 -0.000662 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0159977 29.6958871 24.8957489 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 27.4888954044 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002743 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (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=9.34D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251358523771E-01 A.U. after 9 cycles NFock= 8 Conv=0.15D-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 0.002484658 -0.002900083 -0.001993164 2 1 -0.000473689 -0.000442860 0.000873648 3 1 -0.000742567 0.000294084 0.000808413 4 6 -0.002166236 0.003012657 0.002188155 5 1 0.000551164 -0.000361752 -0.000925622 6 1 0.000346670 0.000397954 -0.000951431 ------------------------------------------------------------------- Cartesian Forces: Max 0.003012657 RMS 0.001528685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003220455 RMS 0.001035852 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 6 5 7 8 DE= -2.38D-04 DEPred=-2.52D-04 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-02 DXNew= 8.9787D-01 1.6679D-01 Trust test= 9.42D-01 RLast= 5.56D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36847 R2 0.00779 0.35916 R3 0.05585 0.00593 0.82476 R4 0.00779 -0.01314 0.00593 0.35916 R5 -0.00383 0.00779 0.05585 0.00779 0.36847 A1 -0.00212 -0.00047 -0.02591 -0.00047 -0.00212 A2 0.00338 -0.01284 0.02372 -0.01284 0.00338 A3 -0.01260 0.00772 0.02301 0.00772 -0.01260 A4 -0.01260 0.00772 0.02301 0.00772 -0.01260 A5 0.00338 -0.01284 0.02372 -0.01284 0.00338 A6 -0.00212 -0.00047 -0.02591 -0.00047 -0.00212 D1 0.00106 -0.00050 -0.00110 -0.00050 0.00106 D2 0.00299 -0.00317 0.01242 -0.00317 0.00299 D3 -0.00088 0.00217 -0.01462 0.00217 -0.00088 D4 0.00106 -0.00050 -0.00110 -0.00050 0.00106 A1 A2 A3 A4 A5 A1 0.15392 A2 -0.00800 0.13326 A3 -0.00551 -0.00643 0.13336 A4 -0.00551 -0.00643 -0.02664 0.13336 A5 -0.00800 -0.02674 -0.00643 -0.00643 0.13326 A6 -0.00608 -0.00800 -0.00551 -0.00551 -0.00800 D1 0.00023 0.00201 0.00220 0.00220 0.00201 D2 -0.00387 -0.00683 -0.00390 -0.00390 -0.00683 D3 0.00433 0.01085 0.00830 0.00830 0.01085 D4 0.00023 0.00201 0.00220 0.00220 0.00201 A6 D1 D2 D3 D4 A6 0.15392 D1 0.00023 0.00653 D2 -0.00387 0.00659 0.03058 D3 0.00433 0.00174 -0.01504 0.02088 D4 0.00023 0.00416 0.00659 0.00174 0.00653 ITU= 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01662 0.04161 0.11328 0.14355 Eigenvalues --- 0.16000 0.16000 0.34061 0.36371 0.37230 Eigenvalues --- 0.37230 0.84305 RFO step: Lambda=-4.04273591D-05 EMin= 2.36852942D-03 Quartic linear search produced a step of -0.04559. Iteration 1 RMS(Cart)= 0.00295354 RMS(Int)= 0.00002509 Iteration 2 RMS(Cart)= 0.00002382 RMS(Int)= 0.00000469 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000469 ClnCor: largest displacement from symmetrization is 1.43D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04868 -0.00106 0.00014 -0.00314 -0.00300 2.04568 R2 2.03839 0.00110 -0.00033 0.00446 0.00413 2.04252 R3 2.51270 -0.00322 -0.00100 -0.00294 -0.00394 2.50876 R4 2.03839 0.00110 -0.00033 0.00446 0.00413 2.04252 R5 2.04868 -0.00106 0.00014 -0.00314 -0.00300 2.04568 A1 1.97367 0.00003 0.00008 -0.00093 -0.00086 1.97281 A2 2.14888 0.00048 -0.00059 0.00645 0.00585 2.15473 A3 2.16063 -0.00051 0.00051 -0.00550 -0.00500 2.15563 A4 2.16063 -0.00051 0.00051 -0.00550 -0.00500 2.15563 A5 2.14888 0.00048 -0.00059 0.00645 0.00585 2.15473 A6 1.97367 0.00003 0.00008 -0.00093 -0.00086 1.97281 D1 0.00087 -0.00002 0.00099 -0.00340 -0.00241 -0.00154 D2 3.13937 0.00015 0.00108 0.00420 0.00527 -3.13854 D3 -3.13764 -0.00018 0.00091 -0.01100 -0.01009 3.13546 D4 0.00087 -0.00002 0.00099 -0.00340 -0.00241 -0.00154 Item Value Threshold Converged? Maximum Force 0.003220 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.006423 0.001800 NO RMS Displacement 0.002963 0.001200 NO Predicted change in Energy=-2.084363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014255 1.715679 -0.223276 2 1 0 0.288705 2.319317 -1.069267 3 1 0 -0.637026 2.252788 0.478096 4 6 0 0.338820 0.445545 -0.066560 5 1 0 0.957079 -0.093159 -0.770695 6 1 0 0.033610 -0.158889 0.778054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082527 0.000000 3 H 1.080857 1.804366 0.000000 4 C 1.327577 2.125783 2.124865 0.000000 5 H 2.124865 2.521093 3.099051 1.080857 0.000000 6 H 2.125783 3.101479 2.521093 1.082527 1.804366 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 0.663788 -0.000518 2 1 0 -0.903149 1.260601 0.000860 3 1 0 0.901216 1.260491 0.002246 4 6 0 0.000000 -0.663788 -0.000518 5 1 0 -0.901216 -1.260491 0.002246 6 1 0 0.903149 -1.260601 0.000860 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0212317 29.7624532 24.9426780 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 27.4962474641 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001280 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (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=2.74D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251138827007E-01 A.U. after 8 cycles NFock= 7 Conv=0.22D-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 0.000158959 -0.000340154 -0.000645206 2 1 -0.000030458 -0.000192846 0.000377736 3 1 -0.000060350 0.000250802 0.000319101 4 6 -0.000634167 0.000172149 0.000354204 5 1 0.000358655 -0.000145340 -0.000136429 6 1 0.000207362 0.000255388 -0.000269406 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645206 RMS 0.000317356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411258 RMS 0.000234168 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 Update second derivatives using D2CorX and points 4 6 5 7 8 9 DE= -2.20D-05 DEPred=-2.08D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.9787D-01 5.4402D-02 Trust test= 1.05D+00 RLast= 1.81D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.35254 R2 0.02498 0.34126 R3 0.03331 0.02693 0.79517 R4 0.02498 -0.03104 0.02693 0.34126 R5 -0.01976 0.02498 0.03331 0.02498 0.35254 A1 -0.00619 0.00486 -0.03080 0.00486 -0.00619 A2 0.00552 -0.01297 0.02166 -0.01297 0.00552 A3 -0.02180 0.01714 0.01716 0.01714 -0.02180 A4 -0.02180 0.01714 0.01716 0.01714 -0.02180 A5 0.00552 -0.01297 0.02166 -0.01297 0.00552 A6 -0.00619 0.00486 -0.03080 0.00486 -0.00619 D1 0.00146 -0.00125 -0.00034 -0.00125 0.00146 D2 0.00104 0.00040 0.00262 0.00040 0.00104 D3 0.00189 -0.00291 -0.00329 -0.00291 0.00189 D4 0.00146 -0.00125 -0.00034 -0.00125 0.00146 A1 A2 A3 A4 A5 A1 0.15205 A2 -0.00674 0.13774 A3 -0.00948 -0.00859 0.13061 A4 -0.00948 -0.00859 -0.02939 0.13061 A5 -0.00674 -0.02226 -0.00859 -0.00859 0.13774 A6 -0.00795 -0.00674 -0.00948 -0.00948 -0.00674 D1 0.00042 0.00156 0.00285 0.00285 0.00156 D2 -0.00194 -0.00152 -0.00520 -0.00520 -0.00152 D3 0.00278 0.00464 0.01091 0.01091 0.00464 D4 0.00042 0.00156 0.00285 0.00285 0.00156 A6 D1 D2 D3 D4 A6 0.15205 D1 0.00042 0.00654 D2 -0.00194 0.00580 0.03319 D3 0.00278 0.00255 -0.01923 0.02670 D4 0.00042 0.00417 0.00580 0.00255 0.00654 ITU= 1 1 0 -1 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.01779 0.04882 0.10662 0.14286 Eigenvalues --- 0.16000 0.16000 0.29034 0.36505 0.37230 Eigenvalues --- 0.37230 0.80861 RFO step: Lambda=-5.94516703D-06 EMin= 2.36887518D-03 Quartic linear search produced a step of 0.05848. Iteration 1 RMS(Cart)= 0.00216575 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000689 RMS(Int)= 0.00000298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000298 ClnCor: largest displacement from symmetrization is 6.35D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04568 -0.00041 -0.00018 -0.00154 -0.00171 2.04397 R2 2.04252 0.00037 0.00024 0.00155 0.00179 2.04432 R3 2.50876 -0.00029 -0.00023 -0.00007 -0.00030 2.50846 R4 2.04252 0.00037 0.00024 0.00155 0.00179 2.04432 R5 2.04568 -0.00041 -0.00018 -0.00154 -0.00171 2.04397 A1 1.97281 -0.00002 -0.00005 0.00014 0.00008 1.97289 A2 2.15473 0.00000 0.00034 0.00063 0.00097 2.15570 A3 2.15563 0.00002 -0.00029 -0.00075 -0.00104 2.15459 A4 2.15563 0.00002 -0.00029 -0.00075 -0.00104 2.15459 A5 2.15473 0.00000 0.00034 0.00063 0.00097 2.15570 A6 1.97281 -0.00002 -0.00005 0.00014 0.00008 1.97289 D1 -0.00154 0.00003 -0.00014 0.00346 0.00332 0.00178 D2 -3.13854 -0.00022 0.00031 -0.00281 -0.00250 -3.14104 D3 3.13546 0.00028 -0.00059 0.00974 0.00915 -3.13858 D4 -0.00154 0.00003 -0.00014 0.00346 0.00332 0.00178 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000234 0.000300 YES Maximum Displacement 0.004172 0.001800 NO RMS Displacement 0.002169 0.001200 NO Predicted change in Energy=-3.041811D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015393 1.715116 -0.224596 2 1 0 0.288143 2.318720 -1.069246 3 1 0 -0.635359 2.253670 0.479609 4 6 0 0.337097 0.445097 -0.066991 5 1 0 0.959286 -0.092671 -0.769836 6 1 0 0.033159 -0.158650 0.777411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081621 0.000000 3 H 1.081806 1.804449 0.000000 4 C 1.327418 2.125412 2.124942 0.000000 5 H 2.124942 2.520890 3.099891 1.081806 0.000000 6 H 2.125412 3.100407 2.520890 1.081621 1.804449 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 0.663709 0.000139 2 1 0 -0.901815 1.260896 0.000386 3 1 0 0.902633 1.259994 -0.001222 4 6 0 0.000000 -0.663709 0.000139 5 1 0 -0.902633 -1.259994 -0.001222 6 1 0 0.901815 -1.260896 0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0077174 29.7687195 24.9466922 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 27.4968807002 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000281 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (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=2.21D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RPM6) = 0.251116747054E-01 A.U. after 8 cycles NFock= 7 Conv=0.70D-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 -0.000001696 -0.000050953 0.000189078 2 1 0.000004820 -0.000003860 0.000003486 3 1 -0.000037890 -0.000001834 -0.000103087 4 6 0.000129798 0.000096242 -0.000110633 5 1 -0.000097665 -0.000046090 0.000020077 6 1 0.000002633 0.000006495 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189078 RMS 0.000074882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104149 RMS 0.000051806 Search for a local minimum. Step number 10 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 10 DE= -2.21D-06 DEPred=-3.04D-06 R= 7.26D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.9787D-01 3.4008D-02 Trust test= 7.26D-01 RLast= 1.13D-02 DXMaxT set to 5.34D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34508 R2 0.02941 0.34021 R3 0.02386 0.03373 0.79354 R4 0.02941 -0.03210 0.03373 0.34021 R5 -0.02722 0.02941 0.02386 0.02941 0.34508 A1 -0.00072 -0.00098 -0.02763 -0.00098 -0.00072 A2 0.01227 -0.01956 0.02669 -0.01956 0.01227 A3 -0.01102 0.00527 0.02512 0.00527 -0.01102 A4 -0.01102 0.00527 0.02512 0.00527 -0.01102 A5 0.01227 -0.01956 0.02669 -0.01956 0.01227 A6 -0.00072 -0.00098 -0.02763 -0.00098 -0.00072 D1 -0.00019 0.00073 0.00006 0.00073 -0.00019 D2 0.00030 -0.00021 0.00307 -0.00021 0.00030 D3 -0.00067 0.00166 -0.00295 0.00166 -0.00067 D4 -0.00019 0.00073 0.00006 0.00073 -0.00019 A1 A2 A3 A4 A5 A1 0.14932 A2 -0.01192 0.12924 A3 -0.00916 -0.01129 0.13627 A4 -0.00916 -0.01129 -0.02373 0.13627 A5 -0.01192 -0.03076 -0.01129 -0.01129 0.12924 A6 -0.01068 -0.01192 -0.00916 -0.00916 -0.01192 D1 -0.00073 0.00073 0.00093 0.00093 0.00073 D2 -0.00179 -0.00212 -0.00105 -0.00105 -0.00212 D3 0.00033 0.00358 0.00291 0.00291 0.00358 D4 -0.00073 0.00073 0.00093 0.00093 0.00073 A6 D1 D2 D3 D4 A6 0.14932 D1 -0.00073 0.00712 D2 -0.00179 0.00510 0.03346 D3 0.00033 0.00440 -0.02088 0.03204 D4 -0.00073 0.00475 0.00510 0.00440 0.00712 ITU= 1 1 1 0 -1 1 0 1 1 0 Eigenvalues --- 0.00237 0.02120 0.05348 0.11127 0.14191 Eigenvalues --- 0.16000 0.16000 0.27073 0.36521 0.37230 Eigenvalues --- 0.37230 0.80697 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.44011854D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.78500 0.21500 Iteration 1 RMS(Cart)= 0.00090447 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 9.61D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04397 0.00000 0.00037 -0.00027 0.00010 2.04407 R2 2.04432 -0.00005 -0.00039 0.00018 -0.00021 2.04411 R3 2.50846 -0.00006 0.00006 -0.00017 -0.00011 2.50835 R4 2.04432 -0.00005 -0.00039 0.00018 -0.00021 2.04411 R5 2.04397 0.00000 0.00037 -0.00027 0.00010 2.04407 A1 1.97289 -0.00003 -0.00002 -0.00029 -0.00031 1.97258 A2 2.15570 -0.00004 -0.00021 -0.00016 -0.00037 2.15533 A3 2.15459 0.00008 0.00022 0.00046 0.00068 2.15527 A4 2.15459 0.00008 0.00022 0.00046 0.00068 2.15527 A5 2.15570 -0.00004 -0.00021 -0.00016 -0.00037 2.15533 A6 1.97289 -0.00003 -0.00002 -0.00029 -0.00031 1.97258 D1 0.00178 -0.00004 -0.00071 -0.00111 -0.00183 -0.00005 D2 -3.14104 0.00003 0.00054 -0.00108 -0.00054 -3.14158 D3 -3.13858 -0.00010 -0.00197 -0.00115 -0.00312 3.14149 D4 0.00178 -0.00004 -0.00071 -0.00111 -0.00183 -0.00005 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001610 0.001800 YES RMS Displacement 0.000904 0.001200 YES Predicted change in Energy=-3.148428D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0818 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0818 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0383 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.449 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 123.449 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 123.5127 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0383 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.9686 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 180.1728 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 0.1021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015393 1.715116 -0.224596 2 1 0 0.288143 2.318720 -1.069246 3 1 0 -0.635359 2.253670 0.479609 4 6 0 0.337097 0.445097 -0.066991 5 1 0 0.959286 -0.092671 -0.769836 6 1 0 0.033159 -0.158650 0.777411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081621 0.000000 3 H 1.081806 1.804449 0.000000 4 C 1.327418 2.125412 2.124942 0.000000 5 H 2.124942 2.520890 3.099891 1.081806 0.000000 6 H 2.125412 3.100407 2.520890 1.081621 1.804449 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 0.663709 0.000139 2 1 0 -0.901815 1.260896 0.000386 3 1 0 0.902633 1.259994 -0.001222 4 6 0 0.000000 -0.663709 0.000139 5 1 0 -0.902633 -1.259994 -0.001222 6 1 0 0.901815 -1.260896 0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0077174 29.7687195 24.9466922 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21091 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856765 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286430 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856765 Mulliken charges: 1 1 C -0.286430 2 H 0.143235 3 H 0.143195 4 C -0.286430 5 H 0.143195 6 H 0.143235 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= -0.0019 Tot= 0.0019 N-N= 2.749688070019D+01 E-N=-4.056030169518D+01 KE=-6.985147972267D+00 Symmetry A KE=-4.398227170685D+00 Symmetry B KE=-2.586920801582D+00 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C2H4|FP1615|20-Feb-2018|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.0153928357,1.7151160963,-0.2245964708|H,0.28814253 21,2.3187202766,-1.0692455094|H,-0.6353586925,2.2536697487,0.479609485 2|C,0.3370972007,0.4450965201,-0.066991239|H,0.9592862207,-0.092671155 8,-0.7698358014|H,0.0331585364,-0.1586502416,0.7774108338||Version=EM6 4W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=6.964e-010|RMSF=7.488e-005|D ipole=0.0006103,0.0002158,0.0003737|PG=C02 [X(C2H4)]||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:31:31 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=1,25=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=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0153928357,1.7151160963,-0.2245964708 H,0,0.2881425321,2.3187202766,-1.0692455094 H,0,-0.6353586925,2.2536697487,0.4796094852 C,0,0.3370972007,0.4450965201,-0.066991239 H,0,0.9592862207,-0.0926711558,-0.7698358014 H,0,0.0331585364,-0.1586502416,0.7774108338 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0818 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3274 calculate D2E/DX2 analytically ! ! R4 R(4,5) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(4,6) 1.0816 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.0383 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.5127 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 123.449 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 123.449 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 123.5127 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 113.0383 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.1021 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -179.9686 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -179.8272 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 0.1021 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015393 1.715116 -0.224596 2 1 0 0.288143 2.318720 -1.069246 3 1 0 -0.635359 2.253670 0.479609 4 6 0 0.337097 0.445097 -0.066991 5 1 0 0.959286 -0.092671 -0.769836 6 1 0 0.033159 -0.158650 0.777411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081621 0.000000 3 H 1.081806 1.804449 0.000000 4 C 1.327418 2.125412 2.124942 0.000000 5 H 2.124942 2.520890 3.099891 1.081806 0.000000 6 H 2.125412 3.100407 2.520890 1.081621 1.804449 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 0.663709 0.000139 2 1 0 -0.901815 1.260896 0.000386 3 1 0 0.902633 1.259994 -0.001222 4 6 0 0.000000 -0.663709 0.000139 5 1 0 -0.902633 -1.259994 -0.001222 6 1 0 0.901815 -1.260896 0.000386 --------------------------------------------------------------------- Rotational constants (GHZ): 154.0077174 29.7687195 24.9466922 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 27.4968807002 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: "\\icnas2.cc.ic.ac.uk\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedfragment2.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 (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (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. SCF Done: E(RPM6) = 0.251116747054E-01 A.U. after 2 cycles NFock= 1 Conv=0.81D-10 -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=867423. 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= 12 RMS=8.34D-03 Max=2.84D-02 NDo= 12 LinEq1: Iter= 3 NonCon= 12 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=9.50D-07 NDo= 12 LinEq1: Iter= 7 NonCon= 0 RMS=2.05D-09 Max=7.69D-09 NDo= 12 Linear equations converged to 1.000D-08 1.000D-07 after 7 iterations. Isotropic polarizability for W= 0.000000 14.74 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 (A) (B) (B) (A) (A) (A) Virtual (B) (B) (B) (B) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.98714 -0.75692 -0.58862 -0.53145 -0.44266 Alpha occ. eigenvalues -- -0.39226 Alpha virt. eigenvalues -- 0.04254 0.20069 0.21091 0.23161 0.23859 Alpha virt. eigenvalues -- 0.23908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.286430 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.856765 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.856805 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.286430 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.856805 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856765 Mulliken charges: 1 1 C -0.286430 2 H 0.143235 3 H 0.143195 4 C -0.286430 5 H 0.143195 6 H 0.143235 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 0.169676 3 H 0.169559 4 C -0.339235 5 H 0.169559 6 H 0.169676 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= -0.0019 Tot= 0.0019 N-N= 2.749688070019D+01 E-N=-4.056030169480D+01 KE=-6.985147972346D+00 Symmetry A KE=-4.398227170697D+00 Symmetry B KE=-2.586920801649D+00 Exact polarizability: 11.802 0.000 28.981 0.000 0.000 3.424 Approx polarizability: 7.623 0.001 20.770 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 --- -0.0111 -0.0009 -0.0002 5.7958 11.1626 23.4943 Low frequencies --- 837.9108 869.0961 1048.8505 Diagonal vibrational polarizability: 1.2554103 0.8705073 3.3584757 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 B A B Frequencies -- 837.9106 869.0961 1048.8503 Red. masses -- 1.0540 1.0078 1.5400 Frc consts -- 0.4360 0.4485 0.9982 IR Inten -- 22.5113 0.0000 0.0001 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 A A A Frequencies -- 1067.8771 1131.4699 1323.7977 Red. masses -- 1.1607 1.5963 1.0103 Frc consts -- 0.7799 1.2041 1.0431 IR Inten -- 142.3151 0.0001 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 B A A Frequencies -- 1333.7576 1777.4724 2708.9684 Red. masses -- 1.1038 7.6157 1.0829 Frc consts -- 1.1569 14.1765 4.6821 IR Inten -- 26.2316 0.0000 0.0001 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 B A B Frequencies -- 2742.8973 2783.5136 2788.4440 Red. masses -- 1.1050 1.0563 1.0551 Frc consts -- 4.8982 4.8221 4.8335 IR Inten -- 109.7449 0.0000 136.8588 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 -0.39 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 0.41 0.27 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 0.41 0.27 0.00 6 1 -0.39 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 -- 11.71851 60.62542 72.34391 X 0.00003 1.00000 0.00000 Y 1.00000 -0.00003 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 7.39120 1.42867 1.19725 Rotational constants (GHZ): 154.00772 29.76872 24.94669 Zero-point vibrational energy 122103.2 (Joules/Mol) 29.18336 (Kcal/Mol) Vibrational temperatures: 1205.56 1250.43 1509.06 1536.43 1627.93 (Kelvin) 1904.65 1918.98 2557.38 3897.60 3946.41 4004.85 4011.94 Zero-point correction= 0.046507 (Hartree/Particle) Thermal correction to Energy= 0.049570 Thermal correction to Enthalpy= 0.050514 Thermal correction to Gibbs Free Energy= 0.024990 Sum of electronic and zero-point Energies= 0.071618 Sum of electronic and thermal Energies= 0.074682 Sum of electronic and thermal Enthalpies= 0.075626 Sum of electronic and thermal Free Energies= 0.050101 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 31.106 8.284 53.722 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.927 Rotational 0.889 2.981 17.203 Vibrational 29.328 2.322 0.591 Q Log10(Q) Ln(Q) Total Bot 0.320335D-11 -11.494395 -26.466824 Total V=0 0.789092D+10 9.897128 22.788979 Vib (Bot) 0.427960D-21 -21.368597 -49.203012 Vib (V=0) 0.105421D+01 0.022927 0.052791 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.583338D+07 6.765920 15.579107 Rotational 0.128316D+04 3.108281 7.157082 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001696 -0.000050953 0.000189078 2 1 0.000004820 -0.000003860 0.000003486 3 1 -0.000037890 -0.000001834 -0.000103087 4 6 0.000129798 0.000096242 -0.000110633 5 1 -0.000097665 -0.000046090 0.000020077 6 1 0.000002633 0.000006495 0.000001078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189078 RMS 0.000074882 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104149 RMS 0.000051806 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 0.27153 R2 0.01306 0.27144 R3 0.03150 0.03152 0.78755 R4 0.00098 0.00117 0.03152 0.27144 R5 0.00117 0.00098 0.03150 0.01306 0.27153 A1 0.00214 0.00214 -0.03312 -0.00064 -0.00064 A2 0.01854 -0.02070 0.01654 -0.00143 0.00207 A3 -0.02068 0.01857 0.01658 0.00207 -0.00143 A4 -0.00143 0.00207 0.01658 0.01857 -0.02068 A5 0.00207 -0.00143 0.01654 -0.02070 0.01854 A6 -0.00064 -0.00064 -0.03312 0.00214 0.00214 D1 0.00001 0.00000 -0.00002 0.00000 -0.00001 D2 0.00001 0.00000 0.00002 0.00000 0.00001 D3 -0.00001 0.00000 -0.00006 0.00000 -0.00001 D4 -0.00001 0.00000 -0.00002 0.00000 0.00001 A1 A2 A3 A4 A5 A1 0.05945 A2 -0.02970 0.07324 A3 -0.02975 -0.04355 0.07330 A4 -0.00138 -0.00204 0.00342 0.07330 A5 -0.00138 0.00342 -0.00204 -0.04355 0.07324 A6 0.00276 -0.00138 -0.00138 -0.02975 -0.02970 D1 -0.00002 0.00001 0.00003 -0.00004 0.00001 D2 -0.00002 0.00001 0.00003 0.00003 0.00001 D3 0.00002 0.00000 -0.00005 -0.00005 0.00000 D4 0.00002 0.00001 -0.00004 0.00003 0.00001 A6 D1 D2 D3 D4 A6 0.05945 D1 0.00002 0.02421 D2 -0.00002 0.00522 0.03228 D3 0.00002 0.00524 -0.02183 0.03230 D4 -0.00002 -0.01375 0.00522 0.00524 0.02421 ITU= 0 Eigenvalues --- 0.02092 0.03797 0.05412 0.08491 0.08829 Eigenvalues --- 0.10312 0.10998 0.26647 0.27091 0.27938 Eigenvalues --- 0.28251 0.79990 Angle between quadratic step and forces= 40.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089326 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 7.02D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04397 0.00000 0.00000 0.00010 0.00010 2.04407 R2 2.04432 -0.00005 0.00000 -0.00025 -0.00025 2.04407 R3 2.50846 -0.00006 0.00000 -0.00011 -0.00011 2.50835 R4 2.04432 -0.00005 0.00000 -0.00025 -0.00025 2.04407 R5 2.04397 0.00000 0.00000 0.00010 0.00010 2.04407 A1 1.97289 -0.00003 0.00000 -0.00041 -0.00041 1.97248 A2 2.15570 -0.00004 0.00000 -0.00035 -0.00035 2.15535 A3 2.15459 0.00008 0.00000 0.00076 0.00076 2.15535 A4 2.15459 0.00008 0.00000 0.00076 0.00076 2.15535 A5 2.15570 -0.00004 0.00000 -0.00035 -0.00035 2.15535 A6 1.97289 -0.00003 0.00000 -0.00041 -0.00041 1.97248 D1 0.00178 -0.00004 0.00000 -0.00178 -0.00178 0.00000 D2 -3.14104 0.00003 0.00000 -0.00055 -0.00055 3.14159 D3 -3.13858 -0.00010 0.00000 -0.00301 -0.00301 -3.14159 D4 0.00178 -0.00004 0.00000 -0.00178 -0.00178 0.00000 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001546 0.001800 YES RMS Displacement 0.000893 0.001200 YES Predicted change in Energy=-3.182828D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0818 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3274 -DE/DX = -0.0001 ! ! R4 R(4,5) 1.0818 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0816 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.0383 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.5127 -DE/DX = 0.0 ! ! A3 A(3,1,4) 123.449 -DE/DX = 0.0001 ! ! A4 A(1,4,5) 123.449 -DE/DX = 0.0001 ! ! A5 A(1,4,6) 123.5127 -DE/DX = 0.0 ! ! A6 A(5,4,6) 113.0383 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.1021 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 180.0314 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -179.8272 -DE/DX = -0.0001 ! ! D4 D(3,1,4,6) 0.1021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C2H4|FP1615|20-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.0153928357,1.7151160963,-0.2245964708|H,0.288 1425321,2.3187202766,-1.0692455094|H,-0.6353586925,2.2536697487,0.4796 094852|C,0.3370972007,0.4450965201,-0.066991239|H,0.9592862207,-0.0926 711558,-0.7698358014|H,0.0331585364,-0.1586502416,0.7774108338||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.0251117|RMSD=8.087e-011|RMSF=7.488e- 005|ZeroPoint=0.0465066|Thermal=0.0495703|Dipole=0.0006103,0.0002158,0 .0003737|DipoleDeriv=-0.3479825,-0.006653,-0.0074864,-0.0069115,-0.329 0571,-0.0036815,-0.0074208,-0.003645,-0.340666,0.155041,0.0543208,0.00 53026,0.0194401,0.1694,-0.0271689,0.0254396,-0.0843555,0.1845876,0.192 9127,-0.0475951,0.0021989,-0.0125976,0.1596612,0.0308197,-0.0180121,0. 0880537,0.1561029,-0.3479083,-0.0069951,-0.0074029,-0.0068549,-0.32916 74,-0.0036334,-0.0074001,-0.0038633,-0.3406301,0.1929747,-0.0476326,0. 0021894,-0.0125657,0.1596515,0.0308225,-0.0180499,0.0880039,0.1560507, 0.1549628,0.0545555,0.0051983,0.0194902,0.1695104,-0.0271581,0.0254434 ,-0.0841936,0.1845554|Polar=7.4280995,-6.3390027,26.8291787,-2.8785402 ,-3.1607766,9.9497747|HyperPolar=0.0151518,-0.0029665,-0.0076965,-0.00 63812,-0.0050852,0.0054382,0.0022119,-0.0014383,0.0114749,0.0065579|PG =C02 [X(C2H4)]|NImag=0||0.25944041,-0.18829256,0.82939556,-0.10045886, -0.09526816,0.35084823,-0.05648605,-0.03235148,0.04004352,0.04616316,- 0.03080791,-0.09273720,0.07883776,0.02940888,0.12127452,0.03914900,0.0 8138448,-0.15438615,-0.05478412,-0.10479200,0.17310738,-0.10305857,0.0 5157363,0.06781761,-0.00031496,0.00331782,0.01272125,0.10420122,0.0500 4991,-0.08087725,-0.06035044,-0.00334044,0.00639827,0.00674108,-0.0732 6768,0.10653443,0.06871716,-0.06288724,-0.11962362,0.01656325,-0.00413 034,-0.01606523,-0.09051088,0.07172322,0.12978669,-0.10220655,0.148889 76,-0.01217294,0.00689244,-0.00408089,0.00120714,-0.00453210,0.0242438 9,0.00355354,0.25983259,0.14887474,-0.59443642,0.06713483,0.00403492,- 0.03211461,0.01550028,0.01613984,-0.02924297,-0.00588950,-0.18835900,0 .82929956,-0.01217037,0.06714493,-0.07590994,-0.00348636,0.02877927,-0 .00474619,0.00822990,-0.01916144,0.00378092,-0.10058061,-0.09543680,0. 35055205,-0.00456996,0.01612986,0.00825349,-0.00264256,-0.00092547,-0. 00236114,0.00634795,0.00315545,0.00408633,-0.10347562,0.05172924,0.067 91789,0.10469178,0.02426424,-0.02923456,-0.01913244,-0.00084479,-0.000 84366,-0.00068757,0.00316588,-0.00196879,0.00173313,0.05016014,-0.0807 3113,-0.06015719,-0.07340255,0.10637775,0.00355488,-0.00588694,0.00381 038,-0.00241654,-0.00054951,-0.00016164,0.00410933,0.00173487,0.002281 88,0.06880392,-0.06267098,-0.11935268,-0.09063329,0.07149115,0.1294528 2,0.00688077,0.00405082,-0.00348278,0.00638794,0.00308755,0.00406784,- 0.00264356,-0.00084114,-0.00240941,-0.05651075,-0.03241970,0.04008962, -0.00035158,-0.00334295,0.01658168,0.04623715,-0.00408839,-0.03211018, 0.02877847,0.00309291,-0.00197730,0.00185370,-0.00092952,-0.00084368,- 0.00054926,-0.03085388,-0.09277449,0.07883126,0.00331345,0.00640041,-0 .00411857,0.02946542,0.12130525,0.00120825,0.01551294,-0.00473894,0.00 408022,0.00185479,0.00225184,-0.00236721,-0.00068727,-0.00016062,0.039 18899,0.08136219,-0.15432417,0.01273669,0.00675293,-0.01603075,-0.0548 4697,-0.10479562,0.17300266||0.00000170,0.00005095,-0.00018908,-0.0000 0482,0.00000386,-0.00000349,0.00003789,0.00000183,0.00010309,-0.000129 80,-0.00009624,0.00011063,0.00009767,0.00004609,-0.00002008,-0.0000026 3,-0.00000650,-0.00000108|||@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 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 Tue Feb 20 14:31:34 2018.