Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10624. 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 16-Dec-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Al der\Final Reaction\reactant1_opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.30989 -0.69679 0. C -1.79479 -0.69679 0. C -1.24286 0.71429 0. C -1.79252 1.51882 1.16066 C -3.30765 1.51948 1.16017 C -3.86045 0.10886 1.15888 H -0.12426 0.68029 0.06271 H -1.41949 -1.24665 -0.90191 H -3.68549 -1.75101 0.0635 H -1.41999 1.08398 2.12527 H -1.4165 2.57296 1.09867 H -3.68297 2.06891 2.06229 H -3.6795 2.06608 0.25385 H -4.97899 0.14392 1.09394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,6) 1.515 estimate D2E/DX2 ! ! R3 R(1,9) 1.1209 estimate D2E/DX2 ! ! R4 R(2,3) 1.5152 estimate D2E/DX2 ! ! R5 R(2,8) 1.121 estimate D2E/DX2 ! ! R6 R(3,4) 1.5154 estimate D2E/DX2 ! ! R7 R(3,7) 1.1209 estimate D2E/DX2 ! ! R8 R(4,5) 1.5151 estimate D2E/DX2 ! ! R9 R(4,10) 1.1218 estimate D2E/DX2 ! ! R10 R(4,11) 1.1209 estimate D2E/DX2 ! ! R11 R(5,6) 1.5151 estimate D2E/DX2 ! ! R12 R(5,12) 1.121 estimate D2E/DX2 ! ! R13 R(5,13) 1.1218 estimate D2E/DX2 ! ! R14 R(6,14) 1.121 estimate D2E/DX2 ! ! A1 A(2,1,6) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.5772 estimate D2E/DX2 ! ! A3 A(6,1,9) 109.5749 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.5595 estimate D2E/DX2 ! ! A6 A(3,2,8) 109.5638 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.2413 estimate D2E/DX2 ! ! A8 A(2,3,7) 109.59 estimate D2E/DX2 ! ! A9 A(4,3,7) 109.586 estimate D2E/DX2 ! ! A10 A(3,4,5) 111.2657 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.4111 estimate D2E/DX2 ! ! A12 A(3,4,11) 109.5868 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4233 estimate D2E/DX2 ! ! A14 A(5,4,11) 109.5746 estimate D2E/DX2 ! ! A15 A(10,4,11) 107.5 estimate D2E/DX2 ! ! A16 A(4,5,6) 111.3744 estimate D2E/DX2 ! ! A17 A(4,5,12) 109.5589 estimate D2E/DX2 ! ! A18 A(4,5,13) 109.3871 estimate D2E/DX2 ! ! A19 A(6,5,12) 109.5649 estimate D2E/DX2 ! ! A20 A(6,5,13) 109.3914 estimate D2E/DX2 ! ! A21 A(12,5,13) 107.4801 estimate D2E/DX2 ! ! A22 A(1,6,5) 111.2962 estimate D2E/DX2 ! ! A23 A(1,6,14) 109.5686 estimate D2E/DX2 ! ! A24 A(5,6,14) 109.5728 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -176.5618 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -176.5529 estimate D2E/DX2 ! ! D4 D(9,1,2,8) 62.0781 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 55.0823 estimate D2E/DX2 ! ! D6 D(2,1,6,14) 176.4253 estimate D2E/DX2 ! ! D7 D(9,1,6,5) 176.4437 estimate D2E/DX2 ! ! D8 D(9,1,6,14) -62.2133 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 55.2571 estimate D2E/DX2 ! ! D10 D(1,2,3,7) 176.5953 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 176.6237 estimate D2E/DX2 ! ! D12 D(8,2,3,7) -62.0382 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -55.2366 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 65.7936 estimate D2E/DX2 ! ! D15 D(2,3,4,11) -176.5742 estimate D2E/DX2 ! ! D16 D(7,3,4,5) -176.5771 estimate D2E/DX2 ! ! D17 D(7,3,4,10) -55.5468 estimate D2E/DX2 ! ! D18 D(7,3,4,11) 62.0853 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 55.2381 estimate D2E/DX2 ! ! D20 D(3,4,5,12) 176.6158 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -65.8064 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -65.785 estimate D2E/DX2 ! ! D23 D(10,4,5,12) 55.5927 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 173.1705 estimate D2E/DX2 ! ! D25 D(11,4,5,6) 176.5828 estimate D2E/DX2 ! ! D26 D(11,4,5,12) -62.0395 estimate D2E/DX2 ! ! D27 D(11,4,5,13) 55.5383 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -55.1527 estimate D2E/DX2 ! ! D29 D(4,5,6,14) -176.4932 estimate D2E/DX2 ! ! D30 D(12,5,6,1) -176.5268 estimate D2E/DX2 ! ! D31 D(12,5,6,14) 62.1326 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 65.8893 estimate D2E/DX2 ! ! D33 D(13,5,6,14) -55.4512 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.309894 -0.696792 0.000000 2 6 0 -1.794788 -0.696792 0.000000 3 6 0 -1.242857 0.714286 0.000000 4 6 0 -1.792520 1.518823 1.160661 5 6 0 -3.307645 1.519484 1.160172 6 6 0 -3.860445 0.108863 1.158876 7 1 0 -0.124258 0.680295 0.062714 8 1 0 -1.419494 -1.246651 -0.901910 9 1 0 -3.685491 -1.751012 0.063502 10 1 0 -1.419985 1.083978 2.125272 11 1 0 -1.416497 2.572960 1.098666 12 1 0 -3.682965 2.068912 2.062286 13 1 0 -3.679500 2.066085 0.253849 14 1 0 -4.978993 0.143924 1.093938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 2.925493 2.501217 1.515435 0.000000 5 C 2.501576 2.923459 2.501538 1.515125 0.000000 6 C 1.514985 2.501802 2.925970 2.502859 1.515071 7 H 3.471106 2.165865 1.120871 2.166037 3.470246 8 H 2.165502 1.120996 2.165621 3.470042 3.933039 9 H 1.120931 2.165680 3.471050 3.934326 3.470100 10 H 3.355545 2.797928 2.164446 1.121761 2.164334 11 H 3.934882 3.470079 2.166076 1.120911 2.165649 12 H 3.470061 3.932856 3.470182 2.165481 1.120958 13 H 2.799024 3.354112 2.798040 2.163908 1.121816 14 H 2.165501 3.470254 3.934555 3.471082 2.165631 6 7 8 9 10 6 C 0.000000 7 H 3.935378 0.000000 8 H 3.470230 2.514211 0.000000 9 H 2.165546 4.312034 2.514188 0.000000 10 H 2.800110 2.469011 3.820427 4.173797 0.000000 11 H 3.471063 2.515007 4.311814 4.991656 1.808590 12 H 2.165512 4.311721 4.990262 4.311260 2.468834 13 H 2.163916 3.820562 4.173443 3.821845 3.093892 14 H 1.120980 4.991950 4.311281 2.515100 3.822812 11 12 13 14 11 H 0.000000 12 H 2.513863 0.000000 13 H 2.468161 1.808443 0.000000 14 H 4.311800 2.514551 2.467617 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319193 -0.716000 -0.199414 2 6 0 1.301474 0.745418 0.199949 3 6 0 0.043103 1.435240 -0.286280 4 6 0 -1.199586 0.717320 0.200402 5 6 0 -1.182227 -0.743925 -0.199680 6 6 0 0.076346 -1.434224 0.285008 7 1 0 0.031252 2.495413 0.077372 8 1 0 2.200907 1.261699 -0.225615 9 1 0 2.229606 -1.211101 0.227796 10 1 0 -1.263051 0.797504 1.317492 11 1 0 -2.110626 1.212462 -0.225371 12 1 0 -2.081372 -1.260328 0.226245 13 1 0 -1.244805 -0.824919 -1.316816 14 1 0 0.088272 -2.493698 -0.081010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9226300 4.8232512 2.6279933 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.3046392830 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.200678512045 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37670 -1.12709 -1.11250 -0.84038 -0.81608 Alpha occ. eigenvalues -- -0.64194 -0.60916 -0.55406 -0.50359 -0.48495 Alpha occ. eigenvalues -- -0.48448 -0.46925 -0.41581 -0.40890 -0.39885 Alpha occ. eigenvalues -- -0.31612 Alpha virt. eigenvalues -- -0.03400 0.02559 0.13720 0.13747 0.13968 Alpha virt. eigenvalues -- 0.15593 0.15689 0.16160 0.16312 0.17017 Alpha virt. eigenvalues -- 0.17259 0.17435 0.17903 0.19192 0.19373 Alpha virt. eigenvalues -- 0.19428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.135256 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.135297 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.107408 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.151905 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.151984 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.107239 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.896260 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892149 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.891903 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.900265 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916914 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.916953 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.900268 0.000000 14 H 0.000000 0.896197 Mulliken charges: 1 1 C -0.135256 2 C -0.135297 3 C -0.107408 4 C -0.151905 5 C -0.151984 6 C -0.107239 7 H 0.103740 8 H 0.107851 9 H 0.108097 10 H 0.099735 11 H 0.083086 12 H 0.083047 13 H 0.099732 14 H 0.103803 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.027159 2 C -0.027446 3 C -0.003668 4 C 0.030915 5 C 0.030794 6 C -0.003436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6281 Y= -0.0080 Z= 0.0008 Tot= 0.6282 N-N= 1.303046392830D+02 E-N=-2.192438395295D+02 KE=-1.984435988350D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.033482587 0.001791112 0.180717469 2 6 -0.033230060 0.149293080 -0.101767318 3 6 -0.015467185 -0.136242328 0.093781168 4 6 -0.003870077 0.008280462 -0.032276474 5 6 0.003721313 -0.021442990 0.025259366 6 6 0.015434220 -0.000765263 -0.165251447 7 1 -0.008169389 0.012717757 -0.022446195 8 1 0.007726045 -0.011913329 0.023145486 9 1 -0.007750084 0.012198259 -0.023039683 10 1 0.002413850 -0.002159272 -0.000870196 11 1 -0.000115821 0.000675150 0.000425794 12 1 0.000110713 0.000737887 0.000330417 13 1 -0.002426004 -0.001931864 -0.001305976 14 1 0.008139891 -0.011238661 0.023297590 ------------------------------------------------------------------- Cartesian Forces: Max 0.180717469 RMS 0.055179547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.115254541 RMS 0.023486313 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00817 0.00929 0.01212 0.01990 0.02409 Eigenvalues --- 0.03035 0.03625 0.04131 0.04653 0.05604 Eigenvalues --- 0.06199 0.07584 0.08802 0.08964 0.09178 Eigenvalues --- 0.09200 0.11843 0.11958 0.12532 0.16623 Eigenvalues --- 0.16831 0.22878 0.29536 0.29541 0.29684 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31386 Eigenvalues --- 0.31463 0.31465 0.31467 0.31470 0.31472 Eigenvalues --- 0.31476 RFO step: Lambda=-1.21254010D-01 EMin= 8.16892373D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.03572759 RMS(Int)= 0.00299562 Iteration 2 RMS(Cart)= 0.00334654 RMS(Int)= 0.00143877 Iteration 3 RMS(Cart)= 0.00000813 RMS(Int)= 0.00143875 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00143875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 -0.04825 0.00000 -0.07142 -0.07095 2.79219 R2 2.86291 -0.11508 0.00000 -0.17082 -0.17091 2.69200 R3 2.11825 -0.01018 0.00000 -0.01474 -0.01474 2.10351 R4 2.86327 -0.11525 0.00000 -0.17113 -0.17122 2.69205 R5 2.11838 -0.01019 0.00000 -0.01476 -0.01476 2.10362 R6 2.86376 -0.02331 0.00000 -0.03248 -0.03235 2.83140 R7 2.11814 -0.00979 0.00000 -0.01418 -0.01418 2.10396 R8 2.86317 -0.00246 0.00000 -0.00308 -0.00362 2.85955 R9 2.11982 0.00089 0.00000 0.00129 0.00129 2.12111 R10 2.11821 0.00057 0.00000 0.00083 0.00083 2.11904 R11 2.86307 -0.02318 0.00000 -0.03228 -0.03215 2.83092 R12 2.11830 0.00059 0.00000 0.00086 0.00086 2.11916 R13 2.11992 0.00092 0.00000 0.00133 0.00133 2.12126 R14 2.11834 -0.00982 0.00000 -0.01423 -0.01423 2.10412 A1 1.94271 0.02445 0.00000 0.06078 0.05735 2.00007 A2 1.91248 0.00736 0.00000 0.03793 0.03330 1.94578 A3 1.91244 0.00758 0.00000 0.04393 0.04043 1.95287 A4 1.94364 0.02434 0.00000 0.06053 0.05711 2.00075 A5 1.91217 0.00744 0.00000 0.03808 0.03345 1.94563 A6 1.91225 0.00757 0.00000 0.04387 0.04038 1.95263 A7 1.94153 0.01010 0.00000 0.03708 0.03445 1.97598 A8 1.91271 0.00445 0.00000 0.02773 0.02603 1.93874 A9 1.91264 0.01107 0.00000 0.03809 0.03596 1.94860 A10 1.94195 -0.01216 0.00000 -0.01154 -0.01256 1.92939 A11 1.90958 -0.00313 0.00000 -0.01372 -0.01328 1.89631 A12 1.91265 0.00882 0.00000 0.01489 0.01511 1.92776 A13 1.90980 0.00617 0.00000 0.00739 0.00717 1.91697 A14 1.91244 0.00217 0.00000 0.00322 0.00387 1.91631 A15 1.87623 -0.00151 0.00000 0.00014 0.00003 1.87625 A16 1.94385 -0.01238 0.00000 -0.01204 -0.01307 1.93078 A17 1.91216 0.00225 0.00000 0.00337 0.00403 1.91619 A18 1.90917 0.00622 0.00000 0.00750 0.00728 1.91645 A19 1.91227 0.00888 0.00000 0.01502 0.01524 1.92750 A20 1.90924 -0.00306 0.00000 -0.01358 -0.01314 1.89610 A21 1.87588 -0.00153 0.00000 0.00014 0.00002 1.87590 A22 1.94248 0.00999 0.00000 0.03682 0.03421 1.97669 A23 1.91233 0.00452 0.00000 0.02786 0.02617 1.93850 A24 1.91241 0.01103 0.00000 0.03800 0.03588 1.94829 D1 -0.96330 0.03303 0.00000 0.13675 0.13937 -0.82393 D2 -3.08159 0.00256 0.00000 0.01626 0.01692 -3.06466 D3 -3.08143 0.00255 0.00000 0.01623 0.01689 -3.06454 D4 1.08347 -0.02792 0.00000 -0.10426 -0.10556 0.97791 D5 0.96137 -0.02991 0.00000 -0.11047 -0.11101 0.85036 D6 3.07920 -0.00647 0.00000 -0.01989 -0.02018 3.05902 D7 3.07952 0.00045 0.00000 0.00655 0.00787 3.08740 D8 -1.08583 0.02388 0.00000 0.09712 0.09870 -0.98713 D9 0.96442 -0.03005 0.00000 -0.11091 -0.11144 0.85298 D10 3.08217 -0.00656 0.00000 -0.02021 -0.02049 3.06168 D11 3.08266 0.00035 0.00000 0.00620 0.00752 3.09018 D12 -1.08277 0.02384 0.00000 0.09690 0.09847 -0.98430 D13 -0.96406 0.00989 0.00000 0.04480 0.04584 -0.91822 D14 1.14832 0.00769 0.00000 0.03746 0.03820 1.18651 D15 -3.08180 0.00918 0.00000 0.03829 0.03913 -3.04267 D16 -3.08185 -0.00973 0.00000 -0.03985 -0.03984 -3.12169 D17 -0.96948 -0.01193 0.00000 -0.04718 -0.04748 -1.01695 D18 1.08359 -0.01044 0.00000 -0.04636 -0.04654 1.03705 D19 0.96409 -0.01136 0.00000 -0.03292 -0.03294 0.93115 D20 3.08253 -0.00677 0.00000 -0.01965 -0.01967 3.06285 D21 -1.14854 -0.00368 0.00000 -0.01313 -0.01296 -1.16150 D22 -1.14816 -0.00371 0.00000 -0.01322 -0.01305 -1.16121 D23 0.97028 0.00088 0.00000 0.00006 0.00021 0.97049 D24 3.02240 0.00397 0.00000 0.00658 0.00693 3.02932 D25 3.08195 -0.00676 0.00000 -0.01959 -0.01962 3.06233 D26 -1.08279 -0.00217 0.00000 -0.00632 -0.00636 -1.08915 D27 0.96933 0.00092 0.00000 0.00020 0.00035 0.96968 D28 -0.96260 0.00993 0.00000 0.04487 0.04589 -0.91670 D29 -3.08039 -0.00970 0.00000 -0.03979 -0.03979 -3.12018 D30 -3.08097 0.00921 0.00000 0.03837 0.03921 -3.04176 D31 1.08442 -0.01042 0.00000 -0.04628 -0.04647 1.03795 D32 1.14999 0.00768 0.00000 0.03740 0.03813 1.18812 D33 -0.96781 -0.01195 0.00000 -0.04725 -0.04755 -1.01536 Item Value Threshold Converged? Maximum Force 0.115255 0.000450 NO RMS Force 0.023486 0.000300 NO Maximum Displacement 0.131574 0.001800 NO RMS Displacement 0.037613 0.001200 NO Predicted change in Energy=-6.393132D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.289146 -0.675728 0.069626 2 6 0 -1.815243 -0.627725 -0.022556 3 6 0 -1.259244 0.682736 0.031867 4 6 0 -1.793661 1.504457 1.165056 5 6 0 -3.306709 1.515161 1.145923 6 6 0 -3.843965 0.117098 1.115057 7 1 0 -0.146530 0.645621 0.040514 8 1 0 -1.443025 -1.200053 -0.901802 9 1 0 -3.661708 -1.724174 0.101486 10 1 0 -1.428103 1.064734 2.130920 11 1 0 -1.405645 2.554791 1.104488 12 1 0 -3.693900 2.063717 2.044105 13 1 0 -3.671697 2.059948 0.234856 14 1 0 -4.956758 0.105776 1.078484 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477563 0.000000 3 C 2.442816 1.424571 0.000000 4 C 2.861757 2.440715 1.498314 0.000000 5 C 2.441049 2.860380 2.475109 1.513207 0.000000 6 C 1.424543 2.442261 2.859025 2.476088 1.498058 7 H 3.409230 2.099998 1.113367 2.171459 3.459012 8 H 2.150989 1.113185 2.109600 3.421875 3.878001 9 H 1.113129 2.151052 3.401455 3.878768 3.422013 10 H 3.277441 2.766180 2.140200 1.122444 2.168471 11 H 3.880047 3.400941 2.162530 1.121350 2.167162 12 H 3.401023 3.878698 3.447283 2.167120 1.121410 13 H 2.767231 3.276624 2.785291 2.168147 1.122520 14 H 2.099875 3.408729 3.885859 3.459622 2.171077 6 7 8 9 10 6 C 0.000000 7 H 3.886516 0.000000 8 H 3.401048 2.444458 0.000000 9 H 2.109699 4.239827 2.490753 0.000000 10 H 2.786823 2.487545 3.785088 4.109210 0.000000 11 H 3.447877 2.522368 4.257400 4.940180 1.809512 12 H 2.162169 4.313839 4.939333 4.257103 2.477770 13 H 2.139881 3.803274 4.109329 3.786485 3.101487 14 H 1.113452 4.950466 4.239463 2.445485 3.805080 11 12 13 14 11 H 0.000000 12 H 2.521932 0.000000 13 H 2.477119 1.809389 0.000000 14 H 4.313786 2.522056 2.486338 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276024 -0.707782 -0.140862 2 6 0 1.255242 0.742442 0.141293 3 6 0 0.059414 1.407436 -0.255168 4 6 0 -1.184387 0.711675 0.207236 5 6 0 -1.163876 -0.743696 -0.206614 6 6 0 0.098580 -1.405590 0.254124 7 1 0 0.072780 2.475871 0.057648 8 1 0 2.163004 1.248326 -0.257745 9 1 0 2.197007 -1.187872 0.259588 10 1 0 -1.244244 0.788840 1.325424 11 1 0 -2.094037 1.213681 -0.214608 12 1 0 -2.059053 -1.271076 0.215391 13 1 0 -1.222509 -0.821973 -1.324865 14 1 0 0.141066 -2.472704 -0.060893 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0838792 5.0626317 2.7229802 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6916409028 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000981 0.000010 -0.001192 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.136886789721 A.U. after 12 cycles NFock= 11 Conv=0.87D-08 -V/T= 1.0068 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.024853853 -0.023181729 0.131640116 2 6 -0.024699718 0.094766278 -0.094222560 3 6 0.006999004 -0.091510368 0.077824930 4 6 -0.002822316 0.017681616 -0.021162352 5 6 0.002710828 -0.007031898 0.026620003 6 6 -0.006988021 0.011691285 -0.119465159 7 1 -0.003003273 0.015161441 -0.020310252 8 1 0.008398622 -0.015115223 0.017720326 9 1 -0.008440084 0.005932453 -0.022563629 10 1 0.001450375 -0.000898080 0.000468371 11 1 -0.000203035 0.000324741 0.000279297 12 1 0.000211680 0.000401693 0.000111295 13 1 -0.001452830 -0.000131027 -0.001009595 14 1 0.002984913 -0.008091183 0.024069212 ------------------------------------------------------------------- Cartesian Forces: Max 0.131640116 RMS 0.040814444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053766405 RMS 0.013530321 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.38D-02 DEPred=-6.39D-02 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.32D-01 DXNew= 5.0454D-01 1.2968D+00 Trust test= 9.98D-01 RLast= 4.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00795 0.00872 0.01030 0.01693 0.02017 Eigenvalues --- 0.02454 0.02533 0.03966 0.04535 0.05630 Eigenvalues --- 0.06225 0.07972 0.09049 0.09085 0.09386 Eigenvalues --- 0.09628 0.12386 0.12461 0.12833 0.16934 Eigenvalues --- 0.17370 0.22718 0.28593 0.29585 0.29588 Eigenvalues --- 0.30634 0.30837 0.31377 0.31384 0.31448 Eigenvalues --- 0.31464 0.31467 0.31468 0.31472 0.31474 Eigenvalues --- 0.42083 RFO step: Lambda=-3.33532706D-02 EMin= 7.95222054D-03 Quartic linear search produced a step of 1.04758. Iteration 1 RMS(Cart)= 0.03935442 RMS(Int)= 0.03269379 Iteration 2 RMS(Cart)= 0.01872976 RMS(Int)= 0.01129977 Iteration 3 RMS(Cart)= 0.00089918 RMS(Int)= 0.01127156 Iteration 4 RMS(Cart)= 0.00000524 RMS(Int)= 0.01127155 Iteration 5 RMS(Cart)= 0.00000009 RMS(Int)= 0.01127155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79219 -0.01542 -0.07432 0.05551 -0.01720 2.77499 R2 2.69200 -0.05368 -0.17904 0.04149 -0.13796 2.55404 R3 2.10351 -0.00341 -0.01544 0.01054 -0.00490 2.09861 R4 2.69205 -0.05377 -0.17937 0.04161 -0.13820 2.55385 R5 2.10362 -0.00342 -0.01546 0.01053 -0.00493 2.09868 R6 2.83140 -0.00388 -0.03389 0.04552 0.01291 2.84431 R7 2.10396 -0.00366 -0.01486 0.00812 -0.00674 2.09722 R8 2.85955 0.00473 -0.00380 0.03173 0.02457 2.88412 R9 2.12111 0.00123 0.00135 0.00395 0.00530 2.12642 R10 2.11904 0.00022 0.00087 -0.00045 0.00042 2.11946 R11 2.83092 -0.00378 -0.03368 0.04559 0.01322 2.84414 R12 2.11916 0.00021 0.00090 -0.00053 0.00036 2.11952 R13 2.12126 0.00123 0.00140 0.00388 0.00527 2.12653 R14 2.10412 -0.00369 -0.01490 0.00806 -0.00684 2.09728 A1 2.00007 0.01444 0.06008 0.05377 0.08243 2.08250 A2 1.94578 0.00486 0.03488 0.05651 0.05684 2.00262 A3 1.95287 0.00939 0.04235 0.09984 0.11536 2.06823 A4 2.00075 0.01435 0.05982 0.05356 0.08190 2.08265 A5 1.94563 0.00491 0.03505 0.05652 0.05707 2.00269 A6 1.95263 0.00940 0.04230 0.09997 0.11549 2.06813 A7 1.97598 0.00879 0.03609 0.06560 0.08126 2.05723 A8 1.93874 0.00592 0.02727 0.08070 0.09203 2.03076 A9 1.94860 0.00650 0.03767 0.03664 0.05184 2.00044 A10 1.92939 -0.00602 -0.01316 0.01778 -0.00046 1.92893 A11 1.89631 -0.00313 -0.01391 -0.01228 -0.02276 1.87355 A12 1.92776 0.00627 0.01582 0.01239 0.02787 1.95563 A13 1.91697 0.00313 0.00751 -0.00672 -0.00103 1.91594 A14 1.91631 0.00075 0.00406 -0.00633 0.00176 1.91807 A15 1.87625 -0.00086 0.00003 -0.00568 -0.00616 1.87010 A16 1.93078 -0.00618 -0.01370 0.01735 -0.00147 1.92931 A17 1.91619 0.00080 0.00422 -0.00634 0.00191 1.91810 A18 1.91645 0.00317 0.00763 -0.00653 -0.00068 1.91577 A19 1.92750 0.00631 0.01596 0.01245 0.02809 1.95560 A20 1.89610 -0.00308 -0.01377 -0.01216 -0.02249 1.87360 A21 1.87590 -0.00087 0.00002 -0.00562 -0.00611 1.86980 A22 1.97669 0.00871 0.03583 0.06526 0.08080 2.05749 A23 1.93850 0.00597 0.02742 0.08058 0.09210 2.03060 A24 1.94829 0.00648 0.03759 0.03664 0.05185 2.00014 D1 -0.82393 0.03333 0.14600 0.27695 0.43029 -0.39364 D2 -3.06466 0.00336 0.01773 0.04002 0.06203 -3.00263 D3 -3.06454 0.00336 0.01769 0.04017 0.06210 -3.00244 D4 0.97791 -0.02662 -0.11058 -0.19675 -0.30615 0.67176 D5 0.85036 -0.02641 -0.11629 -0.20363 -0.32470 0.52566 D6 3.05902 -0.00581 -0.02114 -0.03597 -0.05570 3.00332 D7 3.08740 0.00141 0.00825 0.01216 0.02722 3.11462 D8 -0.98713 0.02201 0.10339 0.17981 0.29622 -0.69091 D9 0.85298 -0.02653 -0.11674 -0.20451 -0.32594 0.52704 D10 3.06168 -0.00589 -0.02147 -0.03660 -0.05655 3.00513 D11 3.09018 0.00132 0.00788 0.01137 0.02607 3.11625 D12 -0.98430 0.02196 0.10315 0.17928 0.29545 -0.68885 D13 -0.91822 0.01050 0.04802 0.09283 0.14703 -0.77119 D14 1.18651 0.00868 0.04002 0.08767 0.13135 1.31786 D15 -3.04267 0.00938 0.04100 0.08059 0.12590 -2.91677 D16 -3.12169 -0.00996 -0.04173 -0.09953 -0.13876 3.02274 D17 -1.01695 -0.01178 -0.04974 -0.10468 -0.15444 -1.17139 D18 1.03705 -0.01108 -0.04876 -0.11177 -0.15989 0.87716 D19 0.93115 -0.00976 -0.03450 -0.05162 -0.08400 0.84715 D20 3.06285 -0.00538 -0.02061 -0.02875 -0.04817 3.01469 D21 -1.16150 -0.00406 -0.01358 -0.04330 -0.05488 -1.21638 D22 -1.16121 -0.00408 -0.01367 -0.04331 -0.05496 -1.21617 D23 0.97049 0.00030 0.00022 -0.02044 -0.01913 0.95136 D24 3.02932 0.00162 0.00726 -0.03499 -0.02584 3.00348 D25 3.06233 -0.00536 -0.02055 -0.02856 -0.04789 3.01444 D26 -1.08915 -0.00098 -0.00666 -0.00569 -0.01205 -1.10121 D27 0.96968 0.00033 0.00037 -0.02024 -0.01877 0.95091 D28 -0.91670 0.01051 0.04808 0.09250 0.14665 -0.77005 D29 -3.12018 -0.00994 -0.04168 -0.09951 -0.13876 3.02425 D30 -3.04176 0.00940 0.04108 0.08046 0.12583 -2.91593 D31 1.03795 -0.01106 -0.04868 -0.11154 -0.15958 0.87838 D32 1.18812 0.00866 0.03995 0.08737 0.13094 1.31906 D33 -1.01536 -0.01179 -0.04981 -0.10464 -0.15447 -1.16983 Item Value Threshold Converged? Maximum Force 0.053766 0.000450 NO RMS Force 0.013530 0.000300 NO Maximum Displacement 0.192965 0.001800 NO RMS Displacement 0.051813 0.001200 NO Predicted change in Energy=-8.320868D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.268416 -0.715074 0.171739 2 6 0 -1.835593 -0.566559 -0.113467 3 6 0 -1.239668 0.628436 0.094497 4 6 0 -1.787775 1.507482 1.186429 5 6 0 -3.312911 1.534903 1.136215 6 6 0 -3.863178 0.137691 1.035283 7 1 0 -0.134809 0.652349 -0.007377 8 1 0 -1.455193 -1.212913 -0.932551 9 1 0 -3.649538 -1.756213 0.108012 10 1 0 -1.446885 1.075343 2.167876 11 1 0 -1.385068 2.552606 1.127581 12 1 0 -3.714495 2.082070 2.029148 13 1 0 -3.653547 2.096530 0.222504 14 1 0 -4.968258 0.069706 1.112135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468462 0.000000 3 C 2.434503 1.351440 0.000000 4 C 2.856860 2.448196 1.505145 0.000000 5 C 2.448385 2.856626 2.491023 1.526209 0.000000 6 C 1.351539 2.434481 2.829968 2.491279 1.505052 7 H 3.423656 2.095152 1.109803 2.211045 3.490993 8 H 2.180614 1.110575 2.119397 3.464280 3.909143 9 H 1.110534 2.180533 3.390311 3.909073 3.464385 10 H 3.241625 2.837510 2.131095 1.125251 2.181186 11 H 3.890805 3.387088 2.188798 1.121571 2.179994 12 H 3.387177 3.890540 3.461314 2.180040 1.121602 13 H 2.838313 3.241894 2.828162 2.181108 1.125311 14 H 2.095158 3.423525 3.905144 3.491159 2.210782 6 7 8 9 10 6 C 0.000000 7 H 3.905477 0.000000 8 H 3.390412 2.465475 0.000000 9 H 2.119515 4.262371 2.488594 0.000000 10 H 2.828503 2.575304 3.853418 4.136717 0.000000 11 H 3.461411 2.542097 4.292808 4.973255 1.807856 12 H 2.188717 4.359551 4.973230 4.292714 2.484915 13 H 2.131105 3.810514 4.137551 3.854446 3.113945 14 H 1.109833 4.995499 4.262333 2.466022 3.811294 11 12 13 14 11 H 0.000000 12 H 2.541743 0.000000 13 H 2.484586 1.807729 0.000000 14 H 4.359390 2.542133 2.574476 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255685 -0.732604 -0.025155 2 6 0 1.254084 0.734988 0.025364 3 6 0 0.097945 1.403204 -0.182533 4 6 0 -1.186330 0.729566 0.220345 5 6 0 -1.184936 -0.731746 -0.219971 6 6 0 0.100667 -1.403188 0.181989 7 1 0 0.122251 2.497907 -0.001709 8 1 0 2.205944 1.212056 -0.290460 9 1 0 2.208289 -1.207532 0.291508 10 1 0 -1.259061 0.789241 1.341656 11 1 0 -2.085664 1.253341 -0.197721 12 1 0 -2.083125 -1.257354 0.198340 13 1 0 -1.258340 -0.791391 -1.341301 14 1 0 0.127011 -2.497589 -0.000549 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1149578 5.0862397 2.7101061 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8569848472 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000240 -0.000009 0.006437 Ang= -0.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.668095537731E-01 A.U. after 12 cycles NFock= 11 Conv=0.58D-08 -V/T= 1.0033 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.032697994 -0.033288805 0.051464095 2 6 -0.032712319 0.023180359 -0.056693801 3 6 0.019859268 -0.021785454 0.056583741 4 6 -0.005528526 0.004287241 -0.016784917 5 6 0.005481290 -0.011247296 0.013053985 6 6 -0.019762996 0.034018267 -0.050215903 7 1 -0.005307630 0.012515774 -0.012839727 8 1 0.003872732 -0.006822330 0.013322029 9 1 -0.003912994 0.007055029 -0.013228623 10 1 -0.000322182 0.000569423 -0.000317069 11 1 -0.000524797 -0.002051550 -0.002211525 12 1 0.000531927 -0.003004073 -0.000424154 13 1 0.000328439 0.000039478 0.000655793 14 1 0.005299792 -0.003466062 0.017636077 ------------------------------------------------------------------- Cartesian Forces: Max 0.056693801 RMS 0.021627313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017676514 RMS 0.005903635 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.01D-02 DEPred=-8.32D-02 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 1.03D+00 DXNew= 8.4853D-01 3.1047D+00 Trust test= 8.42D-01 RLast= 1.03D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00655 0.00723 0.00807 0.01059 0.01071 Eigenvalues --- 0.01420 0.02666 0.03744 0.04389 0.05670 Eigenvalues --- 0.06215 0.08517 0.09063 0.09139 0.10979 Eigenvalues --- 0.12075 0.13270 0.14124 0.14624 0.18277 Eigenvalues --- 0.18869 0.22328 0.29387 0.29632 0.30367 Eigenvalues --- 0.30837 0.31118 0.31376 0.31384 0.31462 Eigenvalues --- 0.31464 0.31467 0.31470 0.31474 0.32891 Eigenvalues --- 0.39854 RFO step: Lambda=-2.72454457D-02 EMin= 6.55291320D-03 Quartic linear search produced a step of 0.80577. Iteration 1 RMS(Cart)= 0.05112702 RMS(Int)= 0.05224029 Iteration 2 RMS(Cart)= 0.02594896 RMS(Int)= 0.01788924 Iteration 3 RMS(Cart)= 0.00168545 RMS(Int)= 0.01781541 Iteration 4 RMS(Cart)= 0.00001949 RMS(Int)= 0.01781539 Iteration 5 RMS(Cart)= 0.00000052 RMS(Int)= 0.01781539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77499 -0.01063 -0.01386 -0.03111 -0.04443 2.73056 R2 2.55404 0.00351 -0.11116 0.14009 0.02958 2.58362 R3 2.09861 -0.00451 -0.00395 -0.01688 -0.02083 2.07777 R4 2.55385 0.00362 -0.11136 0.14093 0.03015 2.58400 R5 2.09868 -0.00453 -0.00397 -0.01694 -0.02092 2.07777 R6 2.84431 -0.01148 0.01040 -0.06359 -0.05142 2.79289 R7 2.09722 -0.00384 -0.00543 -0.01224 -0.01767 2.07955 R8 2.88412 -0.00530 0.01980 -0.04555 -0.03090 2.85321 R9 2.12642 -0.00059 0.00427 -0.00704 -0.00277 2.12365 R10 2.11946 -0.00198 0.00034 -0.01014 -0.00980 2.10966 R11 2.84414 -0.01143 0.01065 -0.06361 -0.05113 2.79301 R12 2.11952 -0.00199 0.00029 -0.01015 -0.00986 2.10966 R13 2.12653 -0.00061 0.00425 -0.00712 -0.00287 2.12366 R14 2.09728 -0.00384 -0.00551 -0.01221 -0.01772 2.07956 A1 2.08250 0.00051 0.06642 -0.00974 0.01235 2.09485 A2 2.00262 0.00133 0.04580 0.03318 0.03124 2.03386 A3 2.06823 0.00552 0.09295 0.02895 0.07764 2.14587 A4 2.08265 0.00048 0.06599 -0.00950 0.01214 2.09479 A5 2.00269 0.00134 0.04598 0.03286 0.03117 2.03386 A6 2.06813 0.00553 0.09306 0.02893 0.07781 2.14594 A7 2.05723 0.00284 0.06547 0.01124 0.04282 2.10005 A8 2.03076 0.00548 0.07415 0.05809 0.09783 2.12860 A9 2.00044 -0.00029 0.04177 0.01997 0.01969 2.02012 A10 1.92893 0.00167 -0.00037 0.02860 0.02343 1.95236 A11 1.87355 -0.00164 -0.01834 0.00368 -0.00920 1.86434 A12 1.95563 -0.00017 0.02246 -0.03081 -0.01098 1.94465 A13 1.91594 -0.00026 -0.00083 -0.00078 -0.00499 1.91094 A14 1.91807 -0.00040 0.00142 -0.01065 -0.00348 1.91459 A15 1.87010 0.00073 -0.00496 0.01001 0.00440 1.87450 A16 1.92931 0.00165 -0.00118 0.02902 0.02300 1.95231 A17 1.91810 -0.00040 0.00154 -0.01087 -0.00362 1.91448 A18 1.91577 -0.00025 -0.00055 -0.00080 -0.00466 1.91111 A19 1.95560 -0.00017 0.02263 -0.03098 -0.01095 1.94465 A20 1.87360 -0.00163 -0.01813 0.00352 -0.00914 1.86446 A21 1.86980 0.00073 -0.00492 0.01014 0.00457 1.87437 A22 2.05749 0.00284 0.06510 0.01135 0.04274 2.10023 A23 2.03060 0.00548 0.07421 0.05795 0.09773 2.12833 A24 2.00014 -0.00028 0.04178 0.02018 0.01996 2.02009 D1 -0.39364 0.01768 0.34671 0.11775 0.46192 0.06828 D2 -3.00263 0.00216 0.04998 0.01014 0.06575 -2.93688 D3 -3.00244 0.00216 0.05004 0.00999 0.06555 -2.93689 D4 0.67176 -0.01336 -0.24669 -0.09762 -0.33062 0.34113 D5 0.52566 -0.01281 -0.26163 -0.08535 -0.35394 0.17172 D6 3.00332 -0.00096 -0.04488 0.05547 0.01876 3.02208 D7 3.11462 0.00195 0.02194 0.02708 0.05318 -3.11539 D8 -0.69091 0.01380 0.23869 0.16791 0.42588 -0.26503 D9 0.52704 -0.01284 -0.26263 -0.08534 -0.35481 0.17223 D10 3.00513 -0.00100 -0.04557 0.05521 0.01798 3.02310 D11 3.11625 0.00191 0.02101 0.02685 0.05204 -3.11489 D12 -0.68885 0.01376 0.23807 0.16741 0.42483 -0.26402 D13 -0.77119 0.00694 0.11848 0.04157 0.16488 -0.60631 D14 1.31786 0.00658 0.10584 0.05925 0.16657 1.48443 D15 -2.91677 0.00636 0.10144 0.05640 0.16027 -2.75650 D16 3.02274 -0.00681 -0.11181 -0.11077 -0.21407 2.80867 D17 -1.17139 -0.00717 -0.12444 -0.09309 -0.21238 -1.38378 D18 0.87716 -0.00739 -0.12884 -0.09594 -0.21868 0.65847 D19 0.84715 -0.00275 -0.06768 0.00145 -0.06025 0.78690 D20 3.01469 -0.00211 -0.03881 -0.02548 -0.06078 2.95391 D21 -1.21638 -0.00160 -0.04422 -0.02006 -0.06011 -1.27649 D22 -1.21617 -0.00160 -0.04429 -0.02000 -0.06009 -1.27626 D23 0.95136 -0.00095 -0.01541 -0.04694 -0.06062 0.89074 D24 3.00348 -0.00045 -0.02082 -0.04152 -0.05995 2.94353 D25 3.01444 -0.00209 -0.03859 -0.02539 -0.06042 2.95402 D26 -1.10121 -0.00145 -0.00971 -0.05233 -0.06095 -1.16216 D27 0.95091 -0.00094 -0.01512 -0.04691 -0.06029 0.89063 D28 -0.77005 0.00692 0.11817 0.04136 0.16425 -0.60580 D29 3.02425 -0.00682 -0.11180 -0.11111 -0.21455 2.80970 D30 -2.91593 0.00637 0.10139 0.05630 0.16010 -2.75582 D31 0.87838 -0.00738 -0.12858 -0.09617 -0.21870 0.65968 D32 1.31906 0.00658 0.10551 0.05918 0.16614 1.48519 D33 -1.16983 -0.00717 -0.12447 -0.09329 -0.21267 -1.38249 Item Value Threshold Converged? Maximum Force 0.017677 0.000450 NO RMS Force 0.005904 0.000300 NO Maximum Displacement 0.184424 0.001800 NO RMS Displacement 0.059360 0.001200 NO Predicted change in Energy=-3.769434D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.231672 -0.771699 0.237095 2 6 0 -1.872325 -0.545262 -0.197392 3 6 0 -1.214229 0.592629 0.179286 4 6 0 -1.797082 1.488517 1.200048 5 6 0 -3.303671 1.535476 1.112608 6 6 0 -3.888211 0.186844 0.957762 7 1 0 -0.147001 0.747848 -0.039631 8 1 0 -1.467525 -1.254307 -0.933807 9 1 0 -3.637726 -1.780439 0.074357 10 1 0 -1.492192 1.081488 2.202177 11 1 0 -1.383090 2.522171 1.119540 12 1 0 -3.716364 2.058297 2.008520 13 1 0 -3.608605 2.128039 0.207736 14 1 0 -4.955640 0.096758 1.209729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444949 0.000000 3 C 2.436146 1.367396 0.000000 4 C 2.844979 2.468756 1.477934 0.000000 5 C 2.468757 2.845052 2.475039 1.509855 0.000000 6 C 1.367190 2.436013 2.814403 2.475051 1.477995 7 H 3.449753 2.161889 1.100452 2.192752 3.451461 8 H 2.171666 1.099506 2.171245 3.490706 3.916903 9 H 1.099509 2.171670 3.393493 3.916788 3.490680 10 H 3.212731 2.923824 2.099604 1.123786 2.162111 11 H 3.878858 3.373841 2.153073 1.116383 2.159224 12 H 3.373685 3.878795 3.428550 2.159148 1.116385 13 H 2.924282 3.213306 2.844526 2.162242 1.123792 14 H 2.161550 3.449495 3.912270 3.451605 2.192793 6 7 8 9 10 6 C 0.000000 7 H 3.912310 0.000000 8 H 3.393327 2.559679 0.000000 9 H 2.171025 4.311657 2.450098 0.000000 10 H 2.844268 2.635633 3.910363 4.161917 0.000000 11 H 3.428637 2.453531 4.299435 4.968726 1.805429 12 H 2.153128 4.318860 4.968693 4.299194 2.436924 13 H 2.099751 3.734813 4.162644 3.910862 3.090675 14 H 1.100458 5.010772 4.311272 2.559264 3.734986 11 12 13 14 11 H 0.000000 12 H 2.539612 0.000000 13 H 2.437139 1.805353 0.000000 14 H 4.319013 2.453877 2.635260 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270091 -0.718013 0.072674 2 6 0 1.269217 0.719616 -0.072583 3 6 0 0.085554 1.403640 -0.101305 4 6 0 -1.180790 0.717951 0.231095 5 6 0 -1.179922 -0.719465 -0.230964 6 6 0 0.087490 -1.403474 0.101102 7 1 0 0.048187 2.503457 -0.100183 8 1 0 2.238391 1.192084 -0.287967 9 1 0 2.239798 -1.189280 0.288300 10 1 0 -1.285269 0.752198 1.349489 11 1 0 -2.059782 1.252160 -0.202846 12 1 0 -2.058059 -1.254751 0.203387 13 1 0 -1.284923 -0.754048 -1.349306 14 1 0 0.051826 -2.503352 0.099014 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1849107 5.0624915 2.7154335 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0496984313 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001937 -0.000003 0.000154 Ang= -0.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.345316630882E-01 A.U. after 12 cycles NFock= 11 Conv=0.45D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.008672940 0.012344678 0.028238891 2 6 0.008853365 0.030414129 -0.005878428 3 6 -0.001130240 -0.036751967 0.003035387 4 6 0.001510623 0.003148304 -0.000359353 5 6 -0.001530629 0.001481950 0.002791018 6 6 0.000970249 -0.018220763 -0.031837396 7 1 -0.002946972 0.002042957 -0.006743518 8 1 0.003738371 -0.000069732 0.003248456 9 1 -0.003736608 0.002627135 -0.001926268 10 1 0.000652253 0.000901120 0.003266587 11 1 0.001454146 0.002712514 -0.001191062 12 1 -0.001459048 0.000560547 0.002912752 13 1 -0.000638353 0.003180768 -0.001118105 14 1 0.002935783 -0.004371642 0.005561037 ------------------------------------------------------------------- Cartesian Forces: Max 0.036751967 RMS 0.010918537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027249563 RMS 0.005279270 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.23D-02 DEPred=-3.77D-02 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.21D+00 DXNew= 1.4270D+00 3.6413D+00 Trust test= 8.56D-01 RLast= 1.21D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00568 0.00596 0.00616 0.00623 0.00718 Eigenvalues --- 0.00760 0.02668 0.03634 0.04174 0.05637 Eigenvalues --- 0.06110 0.08933 0.09261 0.09371 0.11845 Eigenvalues --- 0.14459 0.15282 0.15758 0.15889 0.20027 Eigenvalues --- 0.20034 0.22037 0.29081 0.29582 0.30162 Eigenvalues --- 0.30837 0.31235 0.31375 0.31384 0.31464 Eigenvalues --- 0.31467 0.31469 0.31473 0.31479 0.36232 Eigenvalues --- 0.42303 RFO step: Lambda=-1.16856433D-02 EMin= 5.68477621D-03 Quartic linear search produced a step of 0.28317. Iteration 1 RMS(Cart)= 0.03989819 RMS(Int)= 0.00746921 Iteration 2 RMS(Cart)= 0.00415141 RMS(Int)= 0.00527777 Iteration 3 RMS(Cart)= 0.00002292 RMS(Int)= 0.00527769 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00527769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73056 0.00689 -0.01258 0.02951 0.01690 2.74746 R2 2.58362 -0.02699 0.00838 -0.09225 -0.08362 2.50000 R3 2.07777 -0.00075 -0.00590 -0.00321 -0.00911 2.06866 R4 2.58400 -0.02725 0.00854 -0.09321 -0.08445 2.49956 R5 2.07777 -0.00075 -0.00592 -0.00326 -0.00918 2.06858 R6 2.79289 0.00639 -0.01456 0.02813 0.01410 2.80698 R7 2.07955 -0.00123 -0.00500 -0.00510 -0.01010 2.06945 R8 2.85321 0.00694 -0.00875 0.03140 0.02121 2.87442 R9 2.12365 0.00276 -0.00078 0.01065 0.00987 2.13352 R10 2.10966 0.00314 -0.00278 0.01025 0.00747 2.11713 R11 2.79301 0.00632 -0.01448 0.02793 0.01400 2.80701 R12 2.10966 0.00314 -0.00279 0.01024 0.00745 2.11711 R13 2.12366 0.00275 -0.00081 0.01058 0.00977 2.13343 R14 2.07956 -0.00122 -0.00502 -0.00507 -0.01009 2.06947 A1 2.09485 0.00395 0.00350 0.01282 0.01123 2.10608 A2 2.03386 0.00105 0.00885 0.00359 0.00305 2.03691 A3 2.14587 -0.00455 0.02199 -0.01988 -0.00705 2.13882 A4 2.09479 0.00396 0.00344 0.01273 0.01107 2.10586 A5 2.03386 0.00105 0.00883 0.00368 0.00314 2.03700 A6 2.14594 -0.00456 0.02203 -0.01989 -0.00699 2.13895 A7 2.10005 -0.00083 0.01213 0.00960 0.01014 2.11020 A8 2.12860 -0.00120 0.02770 0.00725 0.01828 2.14687 A9 2.02012 0.00299 0.00557 0.01682 0.00539 2.02552 A10 1.95236 -0.00283 0.00664 0.00025 0.00700 1.95936 A11 1.86434 0.00056 -0.00261 0.00380 0.00313 1.86747 A12 1.94465 0.00152 -0.00311 0.00379 -0.00134 1.94331 A13 1.91094 0.00059 -0.00141 0.00048 -0.00252 1.90843 A14 1.91459 0.00087 -0.00099 -0.00249 -0.00197 1.91262 A15 1.87450 -0.00066 0.00125 -0.00596 -0.00476 1.86974 A16 1.95231 -0.00285 0.00651 0.00008 0.00673 1.95904 A17 1.91448 0.00088 -0.00103 -0.00239 -0.00192 1.91256 A18 1.91111 0.00059 -0.00132 0.00048 -0.00241 1.90871 A19 1.94465 0.00152 -0.00310 0.00381 -0.00131 1.94333 A20 1.86446 0.00056 -0.00259 0.00374 0.00309 1.86755 A21 1.87437 -0.00065 0.00130 -0.00586 -0.00461 1.86976 A22 2.10023 -0.00088 0.01210 0.00944 0.00996 2.11019 A23 2.12833 -0.00114 0.02767 0.00757 0.01850 2.14683 A24 2.02009 0.00300 0.00565 0.01689 0.00548 2.02557 D1 0.06828 0.00441 0.13080 -0.03521 0.09470 0.16298 D2 -2.93688 0.00127 0.01862 -0.00614 0.01336 -2.92352 D3 -2.93689 0.00126 0.01856 -0.00631 0.01311 -2.92377 D4 0.34113 -0.00188 -0.09362 0.02276 -0.06822 0.27291 D5 0.17172 -0.00287 -0.10022 0.01098 -0.09060 0.08112 D6 3.02208 0.00162 0.00531 0.15343 0.16219 -3.09891 D7 -3.11539 0.00100 0.01506 -0.01773 -0.00321 -3.11859 D8 -0.26503 0.00550 0.12060 0.12472 0.24959 -0.01544 D9 0.17223 -0.00287 -0.10047 0.01124 -0.09056 0.08167 D10 3.02310 0.00162 0.00509 0.15295 0.16151 -3.09857 D11 -3.11489 0.00100 0.01474 -0.01763 -0.00342 -3.11831 D12 -0.26402 0.00548 0.12030 0.12407 0.24865 -0.01536 D13 -0.60631 0.00187 0.04669 0.04122 0.08908 -0.51722 D14 1.48443 0.00131 0.04717 0.04437 0.09209 1.57652 D15 -2.75650 0.00168 0.04538 0.04150 0.08750 -2.66900 D16 2.80867 -0.00173 -0.06062 -0.09058 -0.14823 2.66045 D17 -1.38378 -0.00228 -0.06014 -0.08744 -0.14522 -1.52900 D18 0.65847 -0.00191 -0.06192 -0.09030 -0.14981 0.50867 D19 0.78690 -0.00231 -0.01706 -0.07293 -0.08653 0.70037 D20 2.95391 -0.00171 -0.01721 -0.06971 -0.08487 2.86904 D21 -1.27649 -0.00163 -0.01702 -0.07794 -0.09298 -1.36947 D22 -1.27626 -0.00164 -0.01701 -0.07811 -0.09313 -1.36939 D23 0.89074 -0.00104 -0.01717 -0.07489 -0.09147 0.79927 D24 2.94353 -0.00096 -0.01698 -0.08312 -0.09957 2.84396 D25 2.95402 -0.00170 -0.01711 -0.06969 -0.08475 2.86927 D26 -1.16216 -0.00110 -0.01726 -0.06647 -0.08309 -1.24525 D27 0.89063 -0.00103 -0.01707 -0.07470 -0.09119 0.79943 D28 -0.60580 0.00187 0.04651 0.04157 0.08923 -0.51657 D29 2.80970 -0.00173 -0.06075 -0.09099 -0.14880 2.66091 D30 -2.75582 0.00168 0.04534 0.04182 0.08777 -2.66806 D31 0.65968 -0.00192 -0.06193 -0.09074 -0.15026 0.50942 D32 1.48519 0.00131 0.04704 0.04459 0.09218 1.57738 D33 -1.38249 -0.00230 -0.06022 -0.08797 -0.14584 -1.52833 Item Value Threshold Converged? Maximum Force 0.027250 0.000450 NO RMS Force 0.005279 0.000300 NO Maximum Displacement 0.140157 0.001800 NO RMS Displacement 0.042243 0.001200 NO Predicted change in Energy=-7.673298D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.238733 -0.752305 0.239308 2 6 0 -1.864960 -0.532371 -0.182803 3 6 0 -1.196641 0.533826 0.224790 4 6 0 -1.792063 1.479410 1.203430 5 6 0 -3.308878 1.533304 1.103183 6 6 0 -3.905959 0.191029 0.883594 7 1 0 -0.175093 0.757761 -0.100094 8 1 0 -1.444241 -1.257857 -0.886305 9 1 0 -3.660702 -1.743359 0.044138 10 1 0 -1.497822 1.118653 2.231991 11 1 0 -1.370834 2.510463 1.082386 12 1 0 -3.728675 2.021294 2.020116 13 1 0 -3.603159 2.173808 0.221305 14 1 0 -4.927575 0.052703 1.252988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453891 0.000000 3 C 2.413397 1.322709 0.000000 4 C 2.828946 2.444221 1.485392 0.000000 5 C 2.444424 2.829429 2.496412 1.521079 0.000000 6 C 1.322941 2.413749 2.809258 2.496152 1.485404 7 H 3.432402 2.127659 1.095106 2.198760 3.445279 8 H 2.177795 1.094646 2.122727 3.461301 3.901988 9 H 1.094686 2.177770 3.360030 3.901539 3.461484 10 H 3.240685 2.948202 2.112246 1.129009 2.173952 11 H 3.852984 3.332222 2.161691 1.120338 2.170550 12 H 3.332293 3.853244 3.441940 2.170502 1.120326 13 H 2.948774 3.241611 2.912195 2.174126 1.128962 14 H 2.127856 3.432698 3.899812 3.445196 2.198817 6 7 8 9 10 6 C 0.000000 7 H 3.899767 0.000000 8 H 3.360337 2.508302 0.000000 9 H 2.122897 4.292537 2.452374 0.000000 10 H 2.911663 2.705268 3.921025 4.201888 0.000000 11 H 3.441824 2.428996 4.252220 4.941301 1.809655 12 H 2.161708 4.326633 4.941534 4.252261 2.415856 13 H 2.112280 3.722918 4.202862 3.921593 3.096555 14 H 1.095119 4.991394 4.292757 2.508410 3.722620 11 12 13 14 11 H 0.000000 12 H 2.584190 0.000000 13 H 2.416210 1.809623 0.000000 14 H 4.326672 2.429238 2.705094 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.243179 -0.729252 0.078914 2 6 0 1.251044 0.716036 -0.078829 3 6 0 0.120680 1.402685 -0.060108 4 6 0 -1.174214 0.732914 0.224578 5 6 0 -1.182325 -0.720337 -0.224504 6 6 0 0.105387 -1.403968 0.059877 7 1 0 0.078177 2.486059 -0.214220 8 1 0 2.222356 1.185461 -0.264415 9 1 0 2.209393 -1.209148 0.264561 10 1 0 -1.331646 0.780065 1.341561 11 1 0 -2.028837 1.278144 -0.252394 12 1 0 -2.042592 -1.256103 0.253015 13 1 0 -1.340760 -0.766062 -1.341358 14 1 0 0.051404 -2.486887 0.213690 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1728567 5.1469964 2.7314962 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3261599372 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001116 -0.000006 0.003022 Ang= 0.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.301279393206E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.015089125 -0.022828323 -0.007709290 2 6 -0.015347726 -0.019541406 -0.014423279 3 6 0.013279561 0.023139186 0.009727410 4 6 -0.001317301 0.001307521 0.004405729 5 6 0.001342656 0.004280059 -0.001461873 6 6 -0.013065643 0.020945953 0.013318671 7 1 0.003750885 -0.000407841 -0.000459779 8 1 0.002380204 -0.003685594 -0.001860174 9 1 -0.002382984 -0.003594867 -0.001957193 10 1 -0.000629293 0.001932372 -0.000741814 11 1 -0.000065771 -0.000266098 -0.001245654 12 1 0.000056696 -0.001171092 0.000494155 13 1 0.000640304 0.000500554 0.001994092 14 1 -0.003730712 -0.000610423 -0.000081001 ------------------------------------------------------------------- Cartesian Forces: Max 0.023139186 RMS 0.008942252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031220193 RMS 0.005493267 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -4.40D-03 DEPred=-7.67D-03 R= 5.74D-01 TightC=F SS= 1.41D+00 RLast= 6.90D-01 DXNew= 2.4000D+00 2.0714D+00 Trust test= 5.74D-01 RLast= 6.90D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00567 0.00571 0.00626 0.00668 Eigenvalues --- 0.00876 0.01916 0.03588 0.04116 0.05627 Eigenvalues --- 0.06072 0.09075 0.09320 0.09450 0.11980 Eigenvalues --- 0.15302 0.15980 0.15989 0.16029 0.20485 Eigenvalues --- 0.20628 0.22003 0.29004 0.29530 0.30321 Eigenvalues --- 0.30837 0.31372 0.31384 0.31439 0.31461 Eigenvalues --- 0.31467 0.31469 0.31473 0.31634 0.35516 Eigenvalues --- 0.64860 RFO step: Lambda=-2.99126525D-03 EMin= 5.66443743D-03 Quartic linear search produced a step of -0.25907. Iteration 1 RMS(Cart)= 0.02318409 RMS(Int)= 0.00086415 Iteration 2 RMS(Cart)= 0.00040040 RMS(Int)= 0.00077846 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00077846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74746 0.00236 -0.00438 0.01390 0.00966 2.75711 R2 2.50000 0.03086 0.02166 0.02552 0.04716 2.54716 R3 2.06866 0.00452 0.00236 0.00775 0.01012 2.07877 R4 2.49956 0.03122 0.02188 0.02591 0.04777 2.54732 R5 2.06858 0.00455 0.00238 0.00781 0.01019 2.07877 R6 2.80698 0.00488 -0.00365 0.01976 0.01594 2.82292 R7 2.06945 0.00355 0.00262 0.00500 0.00762 2.07707 R8 2.87442 0.00112 -0.00549 0.01228 0.00704 2.88146 R9 2.13352 -0.00146 -0.00256 0.00142 -0.00114 2.13238 R10 2.11713 -0.00014 -0.00194 0.00554 0.00360 2.12074 R11 2.80701 0.00491 -0.00363 0.01961 0.01580 2.82281 R12 2.11711 -0.00013 -0.00193 0.00557 0.00364 2.12075 R13 2.13343 -0.00144 -0.00253 0.00143 -0.00110 2.13233 R14 2.06947 0.00353 0.00261 0.00499 0.00760 2.07708 A1 2.10608 -0.00366 -0.00291 -0.00173 -0.00564 2.10044 A2 2.03691 0.00209 -0.00079 0.01810 0.01689 2.05380 A3 2.13882 0.00164 0.00183 -0.01152 -0.01008 2.12875 A4 2.10586 -0.00364 -0.00287 -0.00153 -0.00541 2.10044 A5 2.03700 0.00207 -0.00081 0.01800 0.01676 2.05376 A6 2.13895 0.00164 0.00181 -0.01159 -0.01017 2.12878 A7 2.11020 0.00104 -0.00263 0.00263 0.00154 2.11174 A8 2.14687 -0.00113 -0.00473 -0.01177 -0.01394 2.13293 A9 2.02552 0.00010 -0.00140 0.01124 0.01247 2.03798 A10 1.95936 0.00260 -0.00181 0.00955 0.00727 1.96664 A11 1.86747 0.00030 -0.00081 0.01368 0.01265 1.88012 A12 1.94331 -0.00157 0.00035 -0.01299 -0.01216 1.93115 A13 1.90843 -0.00110 0.00065 -0.00256 -0.00159 1.90684 A14 1.91262 -0.00064 0.00051 -0.00400 -0.00367 1.90895 A15 1.86974 0.00032 0.00123 -0.00377 -0.00256 1.86718 A16 1.95904 0.00269 -0.00174 0.00986 0.00766 1.96670 A17 1.91256 -0.00068 0.00050 -0.00400 -0.00367 1.90889 A18 1.90871 -0.00112 0.00062 -0.00274 -0.00180 1.90690 A19 1.94333 -0.00160 0.00034 -0.01307 -0.01225 1.93109 A20 1.86755 0.00028 -0.00080 0.01358 0.01255 1.88010 A21 1.86976 0.00033 0.00119 -0.00376 -0.00258 1.86718 A22 2.11019 0.00110 -0.00258 0.00264 0.00161 2.11179 A23 2.14683 -0.00118 -0.00479 -0.01174 -0.01395 2.13288 A24 2.02557 0.00007 -0.00142 0.01118 0.01240 2.03797 D1 0.16298 0.00083 -0.02453 0.08433 0.05977 0.22275 D2 -2.92352 -0.00058 -0.00346 -0.01239 -0.01641 -2.93994 D3 -2.92377 -0.00059 -0.00340 -0.01215 -0.01610 -2.93987 D4 0.27291 -0.00201 0.01768 -0.10887 -0.09228 0.18063 D5 0.08112 -0.00160 0.02347 -0.07357 -0.05025 0.03086 D6 -3.09891 -0.00152 -0.04202 -0.00573 -0.04816 3.13611 D7 -3.11859 -0.00009 0.00083 0.02965 0.02982 -3.08877 D8 -0.01544 -0.00001 -0.06466 0.09749 0.03191 0.01647 D9 0.08167 -0.00159 0.02346 -0.07409 -0.05079 0.03088 D10 -3.09857 -0.00150 -0.04184 -0.00609 -0.04836 3.13626 D11 -3.11831 -0.00009 0.00089 0.02940 0.02962 -3.08869 D12 -0.01536 0.00000 -0.06442 0.09739 0.03205 0.01668 D13 -0.51722 0.00011 -0.02308 0.05222 0.02879 -0.48843 D14 1.57652 0.00049 -0.02386 0.06356 0.03957 1.61609 D15 -2.66900 0.00020 -0.02267 0.06012 0.03732 -2.63168 D16 2.66045 0.00006 0.03840 -0.01077 0.02704 2.68748 D17 -1.52900 0.00043 0.03762 0.00057 0.03782 -1.49118 D18 0.50867 0.00015 0.03881 -0.00287 0.03557 0.54424 D19 0.70037 0.00102 0.02242 -0.03625 -0.01435 0.68602 D20 2.86904 0.00036 0.02199 -0.04909 -0.02746 2.84157 D21 -1.36947 -0.00027 0.02409 -0.05753 -0.03371 -1.40318 D22 -1.36939 -0.00026 0.02413 -0.05757 -0.03372 -1.40311 D23 0.79927 -0.00091 0.02370 -0.07042 -0.04684 0.75243 D24 2.84396 -0.00155 0.02580 -0.07885 -0.05309 2.79087 D25 2.86927 0.00037 0.02196 -0.04922 -0.02762 2.84165 D26 -1.24525 -0.00029 0.02153 -0.06206 -0.04074 -1.28599 D27 0.79943 -0.00092 0.02363 -0.07050 -0.04699 0.75245 D28 -0.51657 0.00009 -0.02312 0.05158 0.02812 -0.48845 D29 2.66091 0.00004 0.03855 -0.01128 0.02669 2.68759 D30 -2.66806 0.00018 -0.02274 0.05930 0.03643 -2.63162 D31 0.50942 0.00013 0.03893 -0.00356 0.03500 0.54442 D32 1.57738 0.00048 -0.02388 0.06282 0.03881 1.61619 D33 -1.52833 0.00043 0.03778 -0.00003 0.03738 -1.49095 Item Value Threshold Converged? Maximum Force 0.031220 0.000450 NO RMS Force 0.005493 0.000300 NO Maximum Displacement 0.074368 0.001800 NO RMS Displacement 0.022979 0.001200 NO Predicted change in Energy=-2.249947D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235398 -0.777109 0.245745 2 6 0 -1.868643 -0.541078 -0.206974 3 6 0 -1.184640 0.537046 0.225292 4 6 0 -1.789710 1.490683 1.203036 5 6 0 -3.311060 1.539092 1.112615 6 6 0 -3.917795 0.193033 0.886049 7 1 0 -0.152411 0.741847 -0.091985 8 1 0 -1.421468 -1.279777 -0.888472 9 1 0 -3.683896 -1.757485 0.027121 10 1 0 -1.488898 1.158007 2.238478 11 1 0 -1.375037 2.523248 1.057126 12 1 0 -3.724638 2.007683 2.044727 13 1 0 -3.611712 2.201030 0.249660 14 1 0 -4.950028 0.050138 1.235607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459002 0.000000 3 C 2.435781 1.347986 0.000000 4 C 2.854698 2.474350 1.493825 0.000000 5 C 2.474263 2.854644 2.512588 1.524804 0.000000 6 C 1.347898 2.435702 2.832857 2.512593 1.493765 7 H 3.453419 2.145826 1.099139 2.217788 3.473288 8 H 2.197605 1.100037 2.144156 3.490767 3.939661 9 H 1.100038 2.197634 3.398592 3.939710 3.490662 10 H 3.281146 3.001888 2.128633 1.128406 2.175562 11 H 3.874486 3.351372 2.161758 1.122245 2.172517 12 H 3.351232 3.874410 3.453216 2.172482 1.122254 13 H 3.001823 3.281152 2.942807 2.175594 1.128382 14 H 2.145721 3.453333 3.928863 3.473304 2.217730 6 7 8 9 10 6 C 0.000000 7 H 3.928851 0.000000 8 H 3.398491 2.516319 0.000000 9 H 2.144059 4.328076 2.486986 0.000000 10 H 2.942750 2.718537 3.965495 4.267108 0.000000 11 H 3.453229 2.447175 4.272061 4.971561 1.808989 12 H 2.161665 4.350711 4.971482 4.271871 2.399588 13 H 2.128551 3.769974 4.267145 3.965423 3.090248 14 H 1.099143 5.025743 4.327946 2.516153 3.769953 11 12 13 14 11 H 0.000000 12 H 2.600344 0.000000 13 H 2.399696 1.808978 0.000000 14 H 4.350712 2.447088 2.718367 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.265020 -0.722662 0.094844 2 6 0 1.264286 0.723957 -0.094834 3 6 0 0.107848 1.415438 -0.055191 4 6 0 -1.189788 0.728972 0.221247 5 6 0 -1.188957 -0.730213 -0.221251 6 6 0 0.109358 -1.415268 0.055177 7 1 0 0.072355 2.505802 -0.189183 8 1 0 2.234285 1.219559 -0.248329 9 1 0 2.235494 -1.217311 0.248423 10 1 0 -1.375655 0.780539 1.333046 11 1 0 -2.037386 1.268976 -0.278159 12 1 0 -2.035933 -1.271146 0.278227 13 1 0 -1.374795 -0.782070 -1.333016 14 1 0 0.075035 -2.505689 0.189039 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1080938 5.0433370 2.6832060 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.6974218943 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000013 0.000022 -0.002960 Ang= 0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.286001817263E-01 A.U. after 11 cycles NFock= 10 Conv=0.28D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.002118174 0.006374265 -0.001169296 2 6 -0.002043768 0.002754878 0.005945920 3 6 -0.007564617 -0.000751169 0.002213686 4 6 -0.000817440 -0.003914275 -0.002721460 5 6 0.000822691 -0.004423663 -0.001637694 6 6 0.007482606 0.001425396 -0.001842893 7 1 -0.000561110 -0.000174387 0.000683242 8 1 -0.001057290 0.000726834 -0.000077171 9 1 0.001062944 0.000345842 0.000632959 10 1 -0.000306672 0.000799554 -0.001785550 11 1 -0.000553853 -0.001189905 -0.000929111 12 1 0.000551881 -0.001436087 -0.000450370 13 1 0.000308962 -0.001000433 0.001662394 14 1 0.000557493 0.000463152 -0.000524658 ------------------------------------------------------------------- Cartesian Forces: Max 0.007564617 RMS 0.002590673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008240696 RMS 0.002196833 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.53D-03 DEPred=-2.25D-03 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-01 DXNew= 3.4837D+00 7.4127D-01 Trust test= 6.79D-01 RLast= 2.47D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00567 0.00578 0.00612 0.00637 Eigenvalues --- 0.00883 0.02038 0.03564 0.04090 0.05608 Eigenvalues --- 0.06043 0.09183 0.09382 0.09468 0.12041 Eigenvalues --- 0.15690 0.15988 0.15997 0.16011 0.20606 Eigenvalues --- 0.20799 0.22000 0.28990 0.29617 0.30329 Eigenvalues --- 0.30837 0.31099 0.31383 0.31399 0.31461 Eigenvalues --- 0.31467 0.31469 0.31473 0.31487 0.37006 Eigenvalues --- 0.77333 RFO step: Lambda=-5.88180644D-04 EMin= 5.66295327D-03 Quartic linear search produced a step of -0.22088. Iteration 1 RMS(Cart)= 0.01664406 RMS(Int)= 0.00017011 Iteration 2 RMS(Cart)= 0.00020448 RMS(Int)= 0.00004522 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004522 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75711 -0.00824 -0.00213 -0.01809 -0.02019 2.73693 R2 2.54716 -0.00703 -0.01042 0.00716 -0.00323 2.54393 R3 2.07877 -0.00087 -0.00223 0.00245 0.00021 2.07898 R4 2.54732 -0.00715 -0.01055 0.00716 -0.00336 2.54396 R5 2.07877 -0.00087 -0.00225 0.00247 0.00022 2.07899 R6 2.82292 -0.00783 -0.00352 -0.01281 -0.01633 2.80659 R7 2.07707 -0.00076 -0.00168 0.00176 0.00007 2.07714 R8 2.88146 -0.00558 -0.00155 -0.01085 -0.01248 2.86898 R9 2.13238 -0.00196 0.00025 -0.00592 -0.00567 2.12671 R10 2.12074 -0.00118 -0.00080 -0.00266 -0.00346 2.11728 R11 2.82281 -0.00779 -0.00349 -0.01268 -0.01618 2.80663 R12 2.12075 -0.00118 -0.00080 -0.00265 -0.00346 2.11730 R13 2.13233 -0.00194 0.00024 -0.00587 -0.00563 2.12671 R14 2.07708 -0.00075 -0.00168 0.00175 0.00007 2.07715 A1 2.10044 -0.00004 0.00125 -0.00247 -0.00121 2.09923 A2 2.05380 -0.00051 -0.00373 -0.00025 -0.00401 2.04979 A3 2.12875 0.00056 0.00223 0.00310 0.00530 2.13405 A4 2.10044 -0.00003 0.00120 -0.00240 -0.00119 2.09925 A5 2.05376 -0.00051 -0.00370 -0.00025 -0.00399 2.04977 A6 2.12878 0.00055 0.00225 0.00304 0.00526 2.13404 A7 2.11174 0.00071 -0.00034 0.00765 0.00730 2.11903 A8 2.13293 -0.00010 0.00308 -0.00469 -0.00161 2.13133 A9 2.03798 -0.00061 -0.00275 -0.00299 -0.00574 2.03224 A10 1.96664 -0.00057 -0.00161 0.00585 0.00413 1.97076 A11 1.88012 -0.00012 -0.00279 0.00215 -0.00058 1.87954 A12 1.93115 0.00012 0.00269 -0.00690 -0.00420 1.92695 A13 1.90684 0.00034 0.00035 0.00070 0.00106 1.90790 A14 1.90895 0.00013 0.00081 -0.00319 -0.00231 1.90664 A15 1.86718 0.00014 0.00057 0.00136 0.00191 1.86909 A16 1.96670 -0.00060 -0.00169 0.00586 0.00406 1.97076 A17 1.90889 0.00014 0.00081 -0.00316 -0.00228 1.90662 A18 1.90690 0.00034 0.00040 0.00060 0.00101 1.90791 A19 1.93109 0.00013 0.00271 -0.00685 -0.00414 1.92695 A20 1.88010 -0.00010 -0.00277 0.00217 -0.00054 1.87956 A21 1.86718 0.00013 0.00057 0.00135 0.00190 1.86908 A22 2.11179 0.00067 -0.00035 0.00761 0.00724 2.11904 A23 2.13288 -0.00008 0.00308 -0.00466 -0.00156 2.13132 A24 2.03797 -0.00060 -0.00274 -0.00299 -0.00572 2.03225 D1 0.22275 -0.00047 -0.01320 -0.01083 -0.02399 0.19875 D2 -2.93994 0.00015 0.00363 0.00951 0.01321 -2.92673 D3 -2.93987 0.00015 0.00356 0.00930 0.01292 -2.92695 D4 0.18063 0.00077 0.02038 0.02964 0.05012 0.23075 D5 0.03086 0.00047 0.01110 -0.00230 0.00885 0.03972 D6 3.13611 0.00027 0.01064 -0.00351 0.00718 -3.13990 D7 -3.08877 -0.00016 -0.00659 -0.02327 -0.02977 -3.11855 D8 0.01647 -0.00036 -0.00705 -0.02447 -0.03144 -0.01498 D9 0.03088 0.00047 0.01122 -0.00250 0.00877 0.03966 D10 3.13626 0.00026 0.01068 -0.00381 0.00693 -3.14000 D11 -3.08869 -0.00016 -0.00654 -0.02369 -0.03015 -3.11885 D12 0.01668 -0.00037 -0.00708 -0.02500 -0.03200 -0.01532 D13 -0.48843 -0.00002 -0.00636 0.02459 0.01830 -0.47014 D14 1.61609 -0.00002 -0.00874 0.03053 0.02179 1.63788 D15 -2.63168 0.00014 -0.00824 0.02965 0.02145 -2.61023 D16 2.68748 0.00017 -0.00597 0.02588 0.01998 2.70746 D17 -1.49118 0.00017 -0.00835 0.03182 0.02347 -1.46770 D18 0.54424 0.00033 -0.00786 0.03094 0.02313 0.56737 D19 0.68602 -0.00051 0.00317 -0.03578 -0.03258 0.65344 D20 2.84157 -0.00066 0.00607 -0.04284 -0.03676 2.80481 D21 -1.40318 -0.00023 0.00745 -0.04268 -0.03520 -1.43838 D22 -1.40311 -0.00023 0.00745 -0.04271 -0.03523 -1.43834 D23 0.75243 -0.00038 0.01035 -0.04977 -0.03941 0.71302 D24 2.79087 0.00005 0.01173 -0.04961 -0.03785 2.75301 D25 2.84165 -0.00067 0.00610 -0.04293 -0.03682 2.80483 D26 -1.28599 -0.00082 0.00900 -0.05000 -0.04100 -1.32698 D27 0.75245 -0.00038 0.01038 -0.04983 -0.03944 0.71301 D28 -0.48845 -0.00001 -0.00621 0.02440 0.01825 -0.47020 D29 2.68759 0.00018 -0.00589 0.02559 0.01977 2.70736 D30 -2.63162 0.00014 -0.00805 0.02938 0.02137 -2.61025 D31 0.54442 0.00033 -0.00773 0.03057 0.02289 0.56731 D32 1.61619 -0.00002 -0.00857 0.03024 0.02167 1.63786 D33 -1.49095 0.00016 -0.00826 0.03143 0.02318 -1.46777 Item Value Threshold Converged? Maximum Force 0.008241 0.000450 NO RMS Force 0.002197 0.000300 NO Maximum Displacement 0.060386 0.001800 NO RMS Displacement 0.016650 0.001200 NO Predicted change in Energy=-4.440006D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.234475 -0.771419 0.233963 2 6 0 -1.869540 -0.547514 -0.195514 3 6 0 -1.190540 0.531787 0.236162 4 6 0 -1.792591 1.492198 1.195807 5 6 0 -3.308215 1.534059 1.117976 6 6 0 -3.911944 0.198918 0.875607 7 1 0 -0.154481 0.731950 -0.071581 8 1 0 -1.429954 -1.279088 -0.889703 9 1 0 -3.675407 -1.758101 0.028126 10 1 0 -1.481512 1.181019 2.231633 11 1 0 -1.385504 2.522001 1.025171 12 1 0 -3.714199 1.980865 2.061848 13 1 0 -3.619043 2.208540 0.272402 14 1 0 -4.947929 0.061143 1.216127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448320 0.000000 3 C 2.424050 1.346208 0.000000 4 C 2.850989 2.470247 1.485184 0.000000 5 C 2.470252 2.850962 2.503335 1.518198 0.000000 6 C 1.346189 2.424021 2.815267 2.503350 1.485205 7 H 3.440907 2.143319 1.099177 2.206276 3.464746 8 H 2.185555 1.100152 2.145731 3.487246 3.933502 9 H 1.100150 2.185564 3.385473 3.933563 3.487251 10 H 3.297814 3.004902 2.118506 1.125405 2.168342 11 H 3.858926 3.338605 2.149766 1.120415 2.163667 12 H 3.338617 3.858905 3.435375 2.163654 1.120425 13 H 3.004917 3.297808 2.951345 2.168352 1.125405 14 H 2.143299 3.440883 3.911497 3.464750 2.206304 6 7 8 9 10 6 C 0.000000 7 H 3.911499 0.000000 8 H 3.385424 2.518021 0.000000 9 H 2.145715 4.313608 2.472634 0.000000 10 H 2.951327 2.695824 3.974610 4.278673 0.000000 11 H 3.435401 2.433632 4.256406 4.955504 1.806377 12 H 2.149792 4.333924 4.955474 4.256453 2.377702 13 H 2.118544 3.781777 4.278568 3.974554 3.076268 14 H 1.099182 5.008525 4.313570 2.517997 3.781722 11 12 13 14 11 H 0.000000 12 H 2.605829 0.000000 13 H 2.377733 1.806380 0.000000 14 H 4.333954 2.433653 2.695898 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264818 -0.718669 0.085968 2 6 0 1.264379 0.719411 -0.085948 3 6 0 0.107338 1.406708 -0.051981 4 6 0 -1.188063 0.729136 0.209942 5 6 0 -1.187617 -0.729835 -0.209972 6 6 0 0.108198 -1.406638 0.052014 7 1 0 0.071778 2.497781 -0.180375 8 1 0 2.234074 1.209797 -0.257850 9 1 0 2.234828 -1.208507 0.257638 10 1 0 -1.393139 0.798558 1.314325 11 1 0 -2.021618 1.263924 -0.314001 12 1 0 -2.020876 -1.265106 0.313972 13 1 0 -1.392644 -0.799398 -1.314355 14 1 0 0.073283 -2.497725 0.180507 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1631513 5.0607581 2.6970180 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9427453078 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001109 -0.000001 0.000114 Ang= 0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.281725986462E-01 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.003470101 0.001009975 0.003185398 2 6 0.003484234 0.003211501 -0.000996961 3 6 -0.001177731 -0.002684419 -0.001305869 4 6 0.000771887 -0.000723000 0.000034230 5 6 -0.000779424 -0.000391513 -0.000602922 6 6 0.001163523 -0.002573345 -0.001444163 7 1 0.000042045 -0.000408087 0.000205778 8 1 0.000370782 0.000232417 0.000764271 9 1 -0.000365209 0.000755505 -0.000234851 10 1 0.000415692 0.000426013 0.000564652 11 1 0.000357936 0.000645471 -0.000620529 12 1 -0.000357465 -0.000144902 0.000878346 13 1 -0.000414904 0.000703090 0.000028781 14 1 -0.000041266 -0.000058704 -0.000456158 ------------------------------------------------------------------- Cartesian Forces: Max 0.003484234 RMS 0.001331033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003215009 RMS 0.000724779 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 DE= -4.28D-04 DEPred=-4.44D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 3.4837D+00 4.9283D-01 Trust test= 9.63D-01 RLast= 1.64D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00420 0.00566 0.00567 0.00609 0.00621 Eigenvalues --- 0.00914 0.02135 0.03554 0.04045 0.05600 Eigenvalues --- 0.06023 0.09237 0.09417 0.09472 0.12072 Eigenvalues --- 0.15705 0.15987 0.15999 0.16053 0.20720 Eigenvalues --- 0.20863 0.22000 0.29001 0.29372 0.30234 Eigenvalues --- 0.30837 0.31352 0.31383 0.31434 0.31464 Eigenvalues --- 0.31467 0.31469 0.31473 0.31887 0.52545 Eigenvalues --- 0.74088 RFO step: Lambda=-3.39061225D-04 EMin= 4.19504656D-03 Quartic linear search produced a step of -0.01710. Iteration 1 RMS(Cart)= 0.02683812 RMS(Int)= 0.00038169 Iteration 2 RMS(Cart)= 0.00043963 RMS(Int)= 0.00007346 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73693 0.00287 0.00035 0.00061 0.00104 2.73797 R2 2.54393 -0.00319 0.00006 -0.00598 -0.00588 2.53805 R3 2.07898 -0.00049 0.00000 -0.00105 -0.00106 2.07793 R4 2.54396 -0.00322 0.00006 -0.00607 -0.00596 2.53800 R5 2.07899 -0.00049 0.00000 -0.00105 -0.00105 2.07793 R6 2.80659 0.00034 0.00028 -0.00503 -0.00479 2.80180 R7 2.07714 -0.00009 0.00000 -0.00012 -0.00012 2.07702 R8 2.86898 0.00165 0.00021 0.00075 0.00088 2.86986 R9 2.12671 0.00052 0.00010 -0.00090 -0.00080 2.12590 R10 2.11728 0.00082 0.00006 0.00120 0.00126 2.11854 R11 2.80663 0.00031 0.00028 -0.00503 -0.00480 2.80184 R12 2.11730 0.00081 0.00006 0.00118 0.00124 2.11854 R13 2.12671 0.00051 0.00010 -0.00089 -0.00080 2.12591 R14 2.07715 -0.00010 0.00000 -0.00013 -0.00014 2.07702 A1 2.09923 0.00028 0.00002 0.00026 0.00021 2.09944 A2 2.04979 0.00030 0.00007 0.00117 0.00105 2.05084 A3 2.13405 -0.00058 -0.00009 -0.00098 -0.00126 2.13279 A4 2.09925 0.00028 0.00002 0.00026 0.00020 2.09945 A5 2.04977 0.00031 0.00007 0.00120 0.00107 2.05084 A6 2.13404 -0.00058 -0.00009 -0.00099 -0.00128 2.13277 A7 2.11903 -0.00006 -0.00012 0.00518 0.00495 2.12399 A8 2.13133 -0.00019 0.00003 -0.00282 -0.00283 2.12850 A9 2.03224 0.00024 0.00010 -0.00297 -0.00291 2.02933 A10 1.97076 -0.00019 -0.00007 0.00652 0.00621 1.97697 A11 1.87954 0.00007 0.00001 0.00212 0.00218 1.88172 A12 1.92695 -0.00010 0.00007 -0.00722 -0.00708 1.91987 A13 1.90790 0.00008 -0.00002 0.00112 0.00113 1.90903 A14 1.90664 0.00024 0.00004 -0.00184 -0.00172 1.90493 A15 1.86909 -0.00011 -0.00003 -0.00092 -0.00098 1.86811 A16 1.97076 -0.00019 -0.00007 0.00651 0.00619 1.97696 A17 1.90662 0.00024 0.00004 -0.00179 -0.00166 1.90495 A18 1.90791 0.00008 -0.00002 0.00106 0.00108 1.90899 A19 1.92695 -0.00010 0.00007 -0.00719 -0.00705 1.91990 A20 1.87956 0.00007 0.00001 0.00209 0.00215 1.88171 A21 1.86908 -0.00011 -0.00003 -0.00091 -0.00097 1.86811 A22 2.11904 -0.00006 -0.00012 0.00515 0.00492 2.12396 A23 2.13132 -0.00019 0.00003 -0.00278 -0.00278 2.12854 A24 2.03225 0.00024 0.00010 -0.00297 -0.00290 2.02935 D1 0.19875 0.00017 0.00041 -0.00255 -0.00217 0.19658 D2 -2.92673 -0.00013 -0.00023 -0.03464 -0.03490 -2.96163 D3 -2.92695 -0.00012 -0.00022 -0.03351 -0.03377 -2.96072 D4 0.23075 -0.00042 -0.00086 -0.06561 -0.06650 0.16425 D5 0.03972 -0.00001 -0.00015 -0.00952 -0.00969 0.03003 D6 -3.13990 -0.00011 -0.00012 -0.02940 -0.02951 3.11378 D7 -3.11855 0.00031 0.00051 0.02299 0.02345 -3.09510 D8 -0.01498 0.00021 0.00054 0.00311 0.00363 -0.01134 D9 0.03966 -0.00001 -0.00015 -0.00962 -0.00978 0.02987 D10 -3.14000 -0.00011 -0.00012 -0.02982 -0.02992 3.11326 D11 -3.11885 0.00032 0.00052 0.02409 0.02455 -3.09429 D12 -0.01532 0.00021 0.00055 0.00388 0.00441 -0.01091 D13 -0.47014 0.00020 -0.00031 0.03197 0.03168 -0.43846 D14 1.63788 0.00023 -0.00037 0.03887 0.03850 1.67638 D15 -2.61023 0.00010 -0.00037 0.03507 0.03475 -2.57548 D16 2.70746 0.00031 -0.00034 0.05109 0.05075 2.75821 D17 -1.46770 0.00034 -0.00040 0.05799 0.05757 -1.41013 D18 0.56737 0.00020 -0.00040 0.05419 0.05382 0.62119 D19 0.65344 -0.00017 0.00056 -0.04125 -0.04069 0.61276 D20 2.80481 -0.00025 0.00063 -0.04732 -0.04671 2.75810 D21 -1.43838 -0.00020 0.00060 -0.04883 -0.04821 -1.48659 D22 -1.43834 -0.00020 0.00060 -0.04891 -0.04829 -1.48663 D23 0.71302 -0.00028 0.00067 -0.05498 -0.05431 0.65872 D24 2.75301 -0.00022 0.00065 -0.05649 -0.05581 2.69721 D25 2.80483 -0.00025 0.00063 -0.04739 -0.04678 2.75806 D26 -1.32698 -0.00033 0.00070 -0.05346 -0.05279 -1.37978 D27 0.71301 -0.00028 0.00067 -0.05497 -0.05429 0.65871 D28 -0.47020 0.00020 -0.00031 0.03189 0.03160 -0.43860 D29 2.70736 0.00031 -0.00034 0.05070 0.05036 2.75772 D30 -2.61025 0.00010 -0.00037 0.03490 0.03458 -2.57566 D31 0.56731 0.00020 -0.00039 0.05372 0.05335 0.62065 D32 1.63786 0.00023 -0.00037 0.03870 0.03833 1.67619 D33 -1.46777 0.00034 -0.00040 0.05751 0.05709 -1.41068 Item Value Threshold Converged? Maximum Force 0.003215 0.000450 NO RMS Force 0.000725 0.000300 NO Maximum Displacement 0.089809 0.001800 NO RMS Displacement 0.026820 0.001200 NO Predicted change in Energy=-1.799201D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.235350 -0.770603 0.232462 2 6 0 -1.868782 -0.548056 -0.194381 3 6 0 -1.191275 0.528504 0.236651 4 6 0 -1.791658 1.499319 1.182859 5 6 0 -3.309181 1.527509 1.131238 6 6 0 -3.911303 0.197547 0.872483 7 1 0 -0.145539 0.710329 -0.048694 8 1 0 -1.416905 -1.296298 -0.861500 9 1 0 -3.688245 -1.744840 -0.001740 10 1 0 -1.458577 1.219712 2.220382 11 1 0 -1.397624 2.528614 0.977646 12 1 0 -3.702137 1.945528 2.094395 13 1 0 -3.641909 2.221477 0.310696 14 1 0 -4.956848 0.067617 1.185526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448871 0.000000 3 C 2.421970 1.343052 0.000000 4 C 2.853077 2.468701 1.482650 0.000000 5 C 2.468718 2.853066 2.506755 1.518662 0.000000 6 C 1.343076 2.421985 2.812893 2.506758 1.482668 7 H 3.437897 2.138767 1.099111 2.202030 3.473997 8 H 2.186287 1.099594 2.141670 3.483579 3.940254 9 H 1.099592 2.186286 3.385230 3.940163 3.483618 10 H 3.327176 3.020655 2.117642 1.124979 2.169264 11 H 3.849333 3.325889 2.142917 1.121081 2.163296 12 H 3.325966 3.849370 3.429810 2.163315 1.121082 13 H 3.020588 3.327070 2.979471 2.169241 1.124983 14 H 2.138808 3.437927 3.910539 3.473932 2.202054 6 7 8 9 10 6 C 0.000000 7 H 3.910561 0.000000 8 H 3.385306 2.510692 0.000000 9 H 2.141702 4.310548 2.469689 0.000000 10 H 2.979516 2.670627 3.978699 4.324097 0.000000 11 H 3.429797 2.434595 4.244147 4.946569 1.805916 12 H 2.142955 4.332198 4.946619 4.244147 2.361407 13 H 2.117656 3.825877 4.324284 3.978873 3.068774 14 H 1.099110 5.008500 4.310659 2.510767 3.825722 11 12 13 14 11 H 0.000000 12 H 2.626384 0.000000 13 H 2.361349 1.805922 0.000000 14 H 4.332181 2.434521 2.670862 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263893 -0.719638 0.085493 2 6 0 1.264182 0.719088 -0.085666 3 6 0 0.110220 1.405429 -0.052591 4 6 0 -1.188525 0.734258 0.194479 5 6 0 -1.188858 -0.733750 -0.194474 6 6 0 0.109610 -1.405497 0.052592 7 1 0 0.081074 2.499547 -0.153098 8 1 0 2.236336 1.213744 -0.224737 9 1 0 2.235785 -1.214597 0.225293 10 1 0 -1.422385 0.830030 1.290707 11 1 0 -2.005280 1.262476 -0.362942 12 1 0 -2.005870 -1.261615 0.362909 13 1 0 -1.422732 -0.829375 -1.290716 14 1 0 0.079934 -2.499554 0.153583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1651893 5.0695861 2.6926784 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9632883188 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001484 0.000000 0.000257 Ang= 0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280071966795E-01 A.U. after 11 cycles NFock= 10 Conv=0.41D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002055724 -0.000381489 -0.001681568 2 6 0.002050374 -0.001657279 0.000666072 3 6 0.001772355 -0.001387728 0.000001621 4 6 -0.000029693 0.001326712 0.000114840 5 6 0.000020736 0.000844065 0.001004961 6 6 -0.001746786 -0.000802854 -0.001138149 7 1 0.000193157 0.000291922 -0.000612914 8 1 -0.000036016 0.000353771 -0.000447871 9 1 0.000024127 -0.000153630 0.000517081 10 1 0.000415417 0.000163358 0.000679900 11 1 0.000192861 0.000808589 -0.000217967 12 1 -0.000191355 0.000276905 0.000786322 13 1 -0.000415226 0.000652657 -0.000249933 14 1 -0.000194225 -0.000335000 0.000577606 ------------------------------------------------------------------- Cartesian Forces: Max 0.002055724 RMS 0.000880228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002444816 RMS 0.000665850 Search for a local minimum. Step number 8 out of a maximum of 81 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 5 6 7 8 DE= -1.65D-04 DEPred=-1.80D-04 R= 9.19D-01 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 3.4837D+00 7.1998D-01 Trust test= 9.19D-01 RLast= 2.40D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00139 0.00567 0.00569 0.00601 0.00624 Eigenvalues --- 0.01587 0.02497 0.03528 0.04343 0.05584 Eigenvalues --- 0.05985 0.09418 0.09475 0.09666 0.12122 Eigenvalues --- 0.15670 0.15971 0.15998 0.16036 0.20876 Eigenvalues --- 0.21010 0.22000 0.29020 0.29708 0.30565 Eigenvalues --- 0.30837 0.31348 0.31383 0.31463 0.31467 Eigenvalues --- 0.31469 0.31473 0.31597 0.31910 0.61784 Eigenvalues --- 0.83217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-6.11242445D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.98005 0.01995 Iteration 1 RMS(Cart)= 0.06009495 RMS(Int)= 0.00194013 Iteration 2 RMS(Cart)= 0.00221611 RMS(Int)= 0.00050950 Iteration 3 RMS(Cart)= 0.00000067 RMS(Int)= 0.00050950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73797 0.00244 -0.00002 -0.00375 -0.00335 2.73462 R2 2.53805 0.00127 0.00012 0.00162 0.00197 2.54001 R3 2.07793 0.00002 0.00002 0.00024 0.00026 2.07819 R4 2.53800 0.00131 0.00012 0.00171 0.00206 2.54006 R5 2.07793 0.00002 0.00002 0.00026 0.00028 2.07821 R6 2.80180 0.00244 0.00010 -0.00682 -0.00689 2.79491 R7 2.07702 0.00039 0.00000 0.00249 0.00250 2.07952 R8 2.86986 0.00177 -0.00002 0.00087 0.00037 2.87022 R9 2.12590 0.00071 0.00002 -0.00259 -0.00257 2.12333 R10 2.11854 0.00085 -0.00003 0.00289 0.00286 2.12140 R11 2.80184 0.00243 0.00010 -0.00682 -0.00689 2.79494 R12 2.11854 0.00085 -0.00002 0.00286 0.00284 2.12137 R13 2.12591 0.00071 0.00002 -0.00254 -0.00253 2.12338 R14 2.07702 0.00039 0.00000 0.00247 0.00247 2.07949 A1 2.09944 0.00014 0.00000 0.00157 0.00090 2.10034 A2 2.05084 0.00010 -0.00002 0.00162 0.00180 2.05265 A3 2.13279 -0.00023 0.00003 -0.00286 -0.00263 2.13016 A4 2.09945 0.00013 0.00000 0.00161 0.00092 2.10037 A5 2.05084 0.00011 -0.00002 0.00166 0.00182 2.05267 A6 2.13277 -0.00023 0.00003 -0.00288 -0.00267 2.13010 A7 2.12399 -0.00010 -0.00010 0.01477 0.01346 2.13745 A8 2.12850 -0.00004 0.00006 -0.00928 -0.00870 2.11981 A9 2.02933 0.00016 0.00006 -0.00455 -0.00398 2.02535 A10 1.97697 0.00015 -0.00012 0.01886 0.01666 1.99363 A11 1.88172 -0.00027 -0.00004 -0.00050 0.00003 1.88175 A12 1.91987 0.00024 0.00014 -0.01173 -0.01098 1.90889 A13 1.90903 0.00006 -0.00002 0.00146 0.00176 1.91079 A14 1.90493 -0.00012 0.00003 -0.00593 -0.00510 1.89982 A15 1.86811 -0.00007 0.00002 -0.00316 -0.00342 1.86468 A16 1.97696 0.00015 -0.00012 0.01891 0.01671 1.99367 A17 1.90495 -0.00012 0.00003 -0.00582 -0.00499 1.89996 A18 1.90899 0.00006 -0.00002 0.00131 0.00160 1.91059 A19 1.91990 0.00023 0.00014 -0.01170 -0.01095 1.90895 A20 1.88171 -0.00027 -0.00004 -0.00054 0.00000 1.88171 A21 1.86811 -0.00007 0.00002 -0.00317 -0.00343 1.86468 A22 2.12396 -0.00009 -0.00010 0.01470 0.01340 2.13736 A23 2.12854 -0.00005 0.00006 -0.00927 -0.00868 2.11986 A24 2.02935 0.00015 0.00006 -0.00460 -0.00401 2.02533 D1 0.19658 -0.00070 0.00004 -0.05868 -0.05875 0.13784 D2 -2.96163 -0.00002 0.00070 -0.03248 -0.03177 -2.99340 D3 -2.96072 -0.00004 0.00067 -0.03493 -0.03425 -2.99497 D4 0.16425 0.00063 0.00133 -0.00873 -0.00727 0.15698 D5 0.03003 0.00033 0.00019 0.00856 0.00885 0.03888 D6 3.11378 0.00071 0.00059 0.02612 0.02687 3.14065 D7 -3.09510 -0.00037 -0.00047 -0.01637 -0.01681 -3.11190 D8 -0.01134 0.00002 -0.00007 0.00119 0.00122 -0.01012 D9 0.02987 0.00033 0.00020 0.00767 0.00796 0.03784 D10 3.11326 0.00072 0.00060 0.02740 0.02815 3.14141 D11 -3.09429 -0.00039 -0.00049 -0.01984 -0.02029 -3.11458 D12 -0.01091 0.00001 -0.00009 -0.00011 -0.00010 -0.01101 D13 -0.43846 0.00031 -0.00063 0.08342 0.08309 -0.35537 D14 1.67638 0.00030 -0.00077 0.09691 0.09613 1.77252 D15 -2.57548 0.00020 -0.00069 0.08652 0.08623 -2.48926 D16 2.75821 -0.00006 -0.00101 0.06496 0.06411 2.82232 D17 -1.41013 -0.00007 -0.00115 0.07844 0.07716 -1.33298 D18 0.62119 -0.00018 -0.00107 0.06806 0.06725 0.68843 D19 0.61276 -0.00060 0.00081 -0.12466 -0.12385 0.48891 D20 2.75810 -0.00028 0.00093 -0.13096 -0.13015 2.62796 D21 -1.48659 -0.00040 0.00096 -0.13734 -0.13620 -1.62279 D22 -1.48663 -0.00040 0.00096 -0.13747 -0.13633 -1.62296 D23 0.65872 -0.00009 0.00108 -0.14377 -0.14263 0.51609 D24 2.69721 -0.00021 0.00111 -0.15015 -0.14868 2.54853 D25 2.75806 -0.00028 0.00093 -0.13112 -0.13031 2.62775 D26 -1.37978 0.00003 0.00105 -0.13742 -0.13661 -1.51639 D27 0.65871 -0.00009 0.00108 -0.14380 -0.14266 0.51605 D28 -0.43860 0.00031 -0.00063 0.08255 0.08222 -0.35638 D29 2.75772 -0.00005 -0.00100 0.06613 0.06530 2.82301 D30 -2.57566 0.00019 -0.00069 0.08544 0.08515 -2.49052 D31 0.62065 -0.00017 -0.00106 0.06902 0.06822 0.68888 D32 1.67619 0.00030 -0.00076 0.09584 0.09507 1.77125 D33 -1.41068 -0.00006 -0.00114 0.07942 0.07814 -1.33254 Item Value Threshold Converged? Maximum Force 0.002445 0.000450 NO RMS Force 0.000666 0.000300 NO Maximum Displacement 0.207861 0.001800 NO RMS Displacement 0.059960 0.001200 NO Predicted change in Energy=-2.489070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.244802 -0.764588 0.199929 2 6 0 -1.859159 -0.571818 -0.170102 3 6 0 -1.185138 0.508225 0.261081 4 6 0 -1.790937 1.516374 1.157796 5 6 0 -3.309793 1.516401 1.159642 6 6 0 -3.917161 0.205580 0.842857 7 1 0 -0.131148 0.672944 -0.008961 8 1 0 -1.394071 -1.330129 -0.816702 9 1 0 -3.711664 -1.726720 -0.056483 10 1 0 -1.414970 1.321002 2.198466 11 1 0 -1.428535 2.538481 0.867651 12 1 0 -3.671443 1.861244 2.164871 13 1 0 -3.685203 2.260372 0.405881 14 1 0 -4.971310 0.078991 1.132100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447097 0.000000 3 C 2.421984 1.344141 0.000000 4 C 2.869498 2.475583 1.479004 0.000000 5 C 2.475518 2.869359 2.517536 1.518857 0.000000 6 C 1.344117 2.421943 2.809628 2.517578 1.479021 7 H 3.435837 2.135748 1.100433 2.197179 3.490106 8 H 2.185996 1.099743 2.141218 3.486936 3.959629 9 H 1.099729 2.185974 3.388090 3.959964 3.486875 10 H 3.419375 3.064341 2.113502 1.123617 2.169721 11 H 3.828177 3.307012 2.132864 1.122596 2.160795 12 H 3.307267 3.828350 3.411273 2.160889 1.122583 13 H 3.063781 3.418698 3.056355 2.169597 1.123646 14 H 2.135744 3.435807 3.908710 3.490201 2.197168 6 7 8 9 10 6 C 0.000000 7 H 3.908699 0.000000 8 H 3.387997 2.501943 0.000000 9 H 2.141220 4.310538 2.471124 0.000000 10 H 3.056600 2.634562 4.014994 4.432629 0.000000 11 H 3.411202 2.435548 4.219523 4.925305 1.803748 12 H 2.132914 4.321029 4.925552 4.220132 2.320486 13 H 2.113510 3.914503 4.431218 4.013898 3.041337 14 H 1.100416 5.008191 4.310463 2.502005 3.915007 11 12 13 14 11 H 0.000000 12 H 2.678071 0.000000 13 H 2.320156 1.803757 0.000000 14 H 4.320911 2.435712 2.634366 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271605 -0.719548 0.062770 2 6 0 1.270113 0.722104 -0.062630 3 6 0 0.112153 1.404310 -0.041660 4 6 0 -1.195870 0.742376 0.154233 5 6 0 -1.194237 -0.744787 -0.154424 6 6 0 0.115029 -1.404063 0.042251 7 1 0 0.089696 2.500516 -0.135358 8 1 0 2.241034 1.224149 -0.183867 9 1 0 2.243710 -1.219723 0.182106 10 1 0 -1.505979 0.903075 1.222186 11 1 0 -1.967489 1.245211 -0.487626 12 1 0 -1.965308 -1.249317 0.486741 13 1 0 -1.503223 -0.905904 -1.222669 14 1 0 0.094800 -2.500356 0.135245 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1695078 5.0489363 2.6704038 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8631518075 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.003570 0.000023 -0.000619 Ang= 0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277978402900E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002182119 -0.000027517 0.001787667 2 6 0.002189405 0.001514431 -0.001090684 3 6 0.002057789 -0.003945415 -0.002765930 4 6 -0.000486875 0.002647305 0.000107543 5 6 0.000503862 0.001574879 0.002162272 6 6 -0.002100713 -0.004432518 -0.001755253 7 1 0.000066420 0.000032372 0.000218959 8 1 0.000119481 -0.000039163 0.000237402 9 1 -0.000102744 0.000135676 -0.000097106 10 1 0.000510356 -0.000145896 0.001526308 11 1 0.000199721 0.000787037 0.000137731 12 1 -0.000187917 0.000563200 0.000573166 13 1 -0.000522145 0.001154851 -0.000981444 14 1 -0.000064520 0.000180758 -0.000060632 ------------------------------------------------------------------- Cartesian Forces: Max 0.004432518 RMS 0.001481940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004172326 RMS 0.000893913 Search for a local minimum. Step number 9 out of a maximum of 81 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 8 9 DE= -2.09D-04 DEPred=-2.49D-04 R= 8.41D-01 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 3.4837D+00 1.5112D+00 Trust test= 8.41D-01 RLast= 5.04D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00566 0.00567 0.00590 0.00627 Eigenvalues --- 0.01647 0.02899 0.03449 0.04144 0.05551 Eigenvalues --- 0.05913 0.09631 0.09654 0.09853 0.12261 Eigenvalues --- 0.15819 0.15988 0.15999 0.16060 0.21253 Eigenvalues --- 0.21289 0.22000 0.29109 0.29832 0.30837 Eigenvalues --- 0.31145 0.31383 0.31424 0.31463 0.31467 Eigenvalues --- 0.31469 0.31473 0.31644 0.31996 0.60855 Eigenvalues --- 0.80905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.83912431D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.94788 0.15098 -0.09885 Iteration 1 RMS(Cart)= 0.01145113 RMS(Int)= 0.00007254 Iteration 2 RMS(Cart)= 0.00008236 RMS(Int)= 0.00003709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73462 0.00291 0.00028 0.00188 0.00219 2.73681 R2 2.54001 -0.00059 -0.00068 -0.00107 -0.00174 2.53827 R3 2.07819 -0.00005 -0.00012 -0.00037 -0.00049 2.07770 R4 2.54006 -0.00062 -0.00070 -0.00123 -0.00191 2.53815 R5 2.07821 -0.00006 -0.00012 -0.00040 -0.00052 2.07770 R6 2.79491 0.00417 -0.00011 0.00779 0.00766 2.80258 R7 2.07952 0.00001 -0.00014 -0.00004 -0.00018 2.07933 R8 2.87022 0.00200 0.00007 0.00241 0.00245 2.87267 R9 2.12333 0.00161 0.00005 0.00330 0.00335 2.12668 R10 2.12140 0.00075 -0.00002 0.00161 0.00159 2.12299 R11 2.79494 0.00415 -0.00011 0.00781 0.00768 2.80262 R12 2.12137 0.00075 -0.00003 0.00162 0.00159 2.12297 R13 2.12338 0.00160 0.00005 0.00328 0.00333 2.12671 R14 2.07949 0.00003 -0.00014 -0.00001 -0.00015 2.07933 A1 2.10034 0.00059 -0.00003 0.00180 0.00175 2.10209 A2 2.05265 -0.00020 0.00001 -0.00099 -0.00094 2.05170 A3 2.13016 -0.00039 0.00001 -0.00083 -0.00079 2.12937 A4 2.10037 0.00059 -0.00003 0.00175 0.00169 2.10207 A5 2.05267 -0.00020 0.00001 -0.00094 -0.00092 2.05175 A6 2.13010 -0.00038 0.00001 -0.00076 -0.00073 2.12937 A7 2.13745 -0.00041 -0.00021 0.00076 0.00048 2.13793 A8 2.11981 0.00036 0.00017 0.00098 0.00120 2.12100 A9 2.02535 0.00005 -0.00008 -0.00171 -0.00175 2.02361 A10 1.99363 -0.00013 -0.00026 0.00341 0.00300 1.99663 A11 1.88175 0.00005 0.00021 -0.00129 -0.00103 1.88071 A12 1.90889 0.00026 -0.00013 0.00169 0.00160 1.91050 A13 1.91079 -0.00011 0.00002 -0.00237 -0.00233 1.90846 A14 1.89982 0.00005 0.00010 -0.00002 0.00012 1.89995 A15 1.86468 -0.00012 0.00008 -0.00176 -0.00170 1.86298 A16 1.99367 -0.00014 -0.00026 0.00346 0.00304 1.99670 A17 1.89996 0.00004 0.00010 -0.00016 -0.00002 1.89994 A18 1.91059 -0.00009 0.00002 -0.00222 -0.00217 1.90843 A19 1.90895 0.00027 -0.00013 0.00170 0.00162 1.91057 A20 1.88171 0.00004 0.00021 -0.00136 -0.00110 1.88061 A21 1.86468 -0.00012 0.00008 -0.00176 -0.00169 1.86298 A22 2.13736 -0.00041 -0.00021 0.00096 0.00066 2.13801 A23 2.11986 0.00036 0.00018 0.00099 0.00121 2.12107 A24 2.02533 0.00006 -0.00008 -0.00167 -0.00170 2.02363 D1 0.13784 0.00019 0.00285 0.00449 0.00733 0.14517 D2 -2.99340 -0.00006 -0.00179 -0.00088 -0.00268 -2.99608 D3 -2.99497 -0.00001 -0.00155 0.00627 0.00471 -2.99025 D4 0.15698 -0.00025 -0.00619 0.00090 -0.00530 0.15167 D5 0.03888 -0.00021 -0.00142 -0.01369 -0.01511 0.02376 D6 3.14065 -0.00015 -0.00432 -0.00509 -0.00939 3.13127 D7 -3.11190 -0.00001 0.00319 -0.01555 -0.01237 -3.12427 D8 -0.01012 0.00005 0.00030 -0.00695 -0.00665 -0.01677 D9 0.03784 -0.00019 -0.00138 -0.01019 -0.01157 0.02627 D10 3.14141 -0.00019 -0.00443 -0.00940 -0.01381 3.12760 D11 -3.11458 0.00006 0.00348 -0.00457 -0.00110 -3.11568 D12 -0.01101 0.00007 0.00044 -0.00378 -0.00334 -0.01435 D13 -0.35537 0.00021 -0.00120 0.02293 0.02174 -0.33363 D14 1.77252 0.00002 -0.00120 0.02119 0.01998 1.79250 D15 -2.48926 0.00004 -0.00106 0.01929 0.01825 -2.47100 D16 2.82232 0.00020 0.00167 0.02212 0.02381 2.84613 D17 -1.33298 0.00000 0.00167 0.02039 0.02205 -1.31092 D18 0.68843 0.00002 0.00181 0.01849 0.02032 0.70875 D19 0.48891 -0.00028 0.00243 -0.02943 -0.02700 0.46191 D20 2.62796 0.00001 0.00217 -0.02495 -0.02280 2.60515 D21 -1.62279 -0.00017 0.00233 -0.02839 -0.02604 -1.64883 D22 -1.62296 -0.00017 0.00233 -0.02834 -0.02599 -1.64895 D23 0.51609 0.00012 0.00207 -0.02386 -0.02179 0.49429 D24 2.54853 -0.00006 0.00223 -0.02730 -0.02504 2.52349 D25 2.62775 0.00001 0.00217 -0.02489 -0.02274 2.60501 D26 -1.51639 0.00030 0.00190 -0.02042 -0.01854 -1.53493 D27 0.51605 0.00012 0.00207 -0.02386 -0.02178 0.49427 D28 -0.35638 0.00023 -0.00116 0.02630 0.02515 -0.33123 D29 2.82301 0.00017 0.00157 0.01808 0.01967 2.84268 D30 -2.49052 0.00007 -0.00102 0.02281 0.02181 -2.46870 D31 0.68888 0.00000 0.00172 0.01459 0.01633 0.70520 D32 1.77125 0.00005 -0.00117 0.02475 0.02357 1.79483 D33 -1.33254 -0.00001 0.00157 0.01652 0.01809 -1.31445 Item Value Threshold Converged? Maximum Force 0.004172 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.035993 0.001800 NO RMS Displacement 0.011441 0.001200 NO Predicted change in Energy=-6.777336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.245799 -0.765346 0.197597 2 6 0 -1.858763 -0.572838 -0.171892 3 6 0 -1.182246 0.503563 0.261341 4 6 0 -1.790466 1.521479 1.152059 5 6 0 -3.310532 1.515148 1.166872 6 6 0 -3.921069 0.204799 0.835564 7 1 0 -0.124477 0.660909 0.002294 8 1 0 -1.392605 -1.334978 -0.812730 9 1 0 -3.711385 -1.727961 -0.058208 10 1 0 -1.406703 1.338980 2.194138 11 1 0 -1.434503 2.543461 0.850475 12 1 0 -3.665203 1.848134 2.179500 13 1 0 -3.693719 2.269621 0.424928 14 1 0 -4.977863 0.081389 1.116090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448257 0.000000 3 C 2.423313 1.343133 0.000000 4 C 2.873771 2.478644 1.483059 0.000000 5 C 2.478778 2.873954 2.524459 1.520151 0.000000 6 C 1.343195 2.423384 2.814275 2.524537 1.483083 7 H 3.437295 2.135467 1.100336 2.199559 3.498130 8 H 2.186223 1.099470 2.139653 3.489705 3.964907 9 H 1.099470 2.186194 3.387973 3.964031 3.489880 10 H 3.434624 3.075306 2.117547 1.125392 2.170455 11 H 3.828217 3.307045 2.138199 1.123436 2.162641 12 H 3.306678 3.827973 3.413543 2.162631 1.123426 13 H 3.076254 3.435525 3.074609 2.170440 1.125408 14 H 2.135564 3.437396 3.913507 3.497807 2.199599 6 7 8 9 10 6 C 0.000000 7 H 3.913628 0.000000 8 H 3.388350 2.501195 0.000000 9 H 2.139709 4.310020 2.469915 0.000000 10 H 3.074757 2.628319 4.023867 4.448680 0.000000 11 H 3.413586 2.445318 4.220225 4.924931 1.804709 12 H 2.138266 4.322785 4.924464 4.218759 2.315227 13 H 2.117499 3.937774 4.451973 4.026710 3.037539 14 H 1.100336 5.013157 4.310512 2.501337 3.936611 11 12 13 14 11 H 0.000000 12 H 2.688086 0.000000 13 H 2.315197 1.804713 0.000000 14 H 4.322933 2.444444 2.629656 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270417 -0.723705 0.062957 2 6 0 1.273089 0.719003 -0.063669 3 6 0 0.119376 1.406309 -0.039933 4 6 0 -1.196451 0.748073 0.146587 5 6 0 -1.199456 -0.743649 -0.146014 6 6 0 0.114194 -1.406871 0.038369 7 1 0 0.101526 2.503467 -0.121575 8 1 0 2.246190 1.217717 -0.178529 9 1 0 2.241204 -1.225416 0.184176 10 1 0 -1.518302 0.919829 1.211209 11 1 0 -1.961101 1.247931 -0.507294 12 1 0 -1.965005 -1.240637 0.508985 13 1 0 -1.523541 -0.914160 -1.210174 14 1 0 0.092016 -2.503691 0.123414 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1569477 5.0368530 2.6612941 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7699603202 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000580 -0.000064 0.001444 Ang= 0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277262248428E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.001050650 0.000271412 0.000578373 2 6 0.001071309 0.000416947 0.000060182 3 6 0.000655821 -0.000566393 -0.000292342 4 6 0.000003863 0.000293491 -0.000307035 5 6 -0.000088177 0.000000189 0.000171112 6 6 -0.000479349 -0.000767729 0.000052415 7 1 -0.000085360 0.000285154 -0.000016301 8 1 0.000103556 -0.000162911 -0.000034288 9 1 -0.000184512 -0.000015981 -0.000352039 10 1 0.000240992 -0.000062509 0.000333835 11 1 0.000047883 -0.000084479 -0.000000930 12 1 -0.000062399 -0.000073164 -0.000069156 13 1 -0.000223120 0.000264375 -0.000226162 14 1 0.000050143 0.000201598 0.000102337 ------------------------------------------------------------------- Cartesian Forces: Max 0.001071309 RMS 0.000359228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001419454 RMS 0.000234832 Search for a local minimum. Step number 10 out of a maximum of 81 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 9 10 DE= -7.16D-05 DEPred=-6.78D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 3.4837D+00 3.2228D-01 Trust test= 1.06D+00 RLast= 1.07D-01 DXMaxT set to 2.07D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00116 0.00566 0.00574 0.00587 0.00728 Eigenvalues --- 0.01657 0.02924 0.03430 0.04103 0.05549 Eigenvalues --- 0.05899 0.09657 0.09797 0.09906 0.12289 Eigenvalues --- 0.15360 0.15989 0.16000 0.16025 0.20926 Eigenvalues --- 0.21337 0.22000 0.29121 0.29927 0.30779 Eigenvalues --- 0.30858 0.31314 0.31383 0.31463 0.31467 Eigenvalues --- 0.31469 0.31473 0.31883 0.34672 0.50150 Eigenvalues --- 0.80594 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-9.00353504D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05078 -0.00507 0.04935 -0.09505 Iteration 1 RMS(Cart)= 0.01067325 RMS(Int)= 0.00013295 Iteration 2 RMS(Cart)= 0.00010885 RMS(Int)= 0.00008488 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73681 0.00142 0.00006 0.00314 0.00328 2.74009 R2 2.53827 -0.00017 -0.00056 -0.00041 -0.00092 2.53735 R3 2.07770 0.00017 -0.00011 0.00066 0.00055 2.07825 R4 2.53815 -0.00008 -0.00057 0.00002 -0.00052 2.53764 R5 2.07770 0.00018 -0.00011 0.00067 0.00055 2.07825 R6 2.80258 0.00027 -0.00038 0.00216 0.00173 2.80431 R7 2.07933 -0.00004 0.00009 -0.00020 -0.00010 2.07923 R8 2.87267 0.00062 0.00022 0.00125 0.00139 2.87406 R9 2.12668 0.00040 -0.00002 0.00185 0.00182 2.12851 R10 2.12299 -0.00006 0.00033 -0.00036 -0.00002 2.12296 R11 2.80262 0.00026 -0.00038 0.00198 0.00156 2.80418 R12 2.12297 -0.00006 0.00033 -0.00036 -0.00003 2.12294 R13 2.12671 0.00040 -0.00002 0.00185 0.00182 2.12854 R14 2.07933 -0.00004 0.00009 -0.00021 -0.00012 2.07921 A1 2.10209 0.00013 0.00015 0.00121 0.00124 2.10334 A2 2.05170 -0.00006 0.00013 -0.00104 -0.00093 2.05077 A3 2.12937 -0.00007 -0.00028 -0.00007 -0.00037 2.12900 A4 2.10207 0.00012 0.00015 0.00135 0.00142 2.10348 A5 2.05175 -0.00005 0.00014 -0.00119 -0.00103 2.05072 A6 2.12937 -0.00007 -0.00028 -0.00016 -0.00042 2.12895 A7 2.13793 -0.00032 0.00111 -0.00110 -0.00021 2.13772 A8 2.12100 0.00040 -0.00061 0.00290 0.00237 2.12337 A9 2.02361 -0.00008 -0.00055 -0.00133 -0.00180 2.02180 A10 1.99663 0.00020 0.00150 0.00148 0.00263 1.99926 A11 1.88071 -0.00011 0.00016 -0.00155 -0.00130 1.87941 A12 1.91050 -0.00012 -0.00109 0.00030 -0.00068 1.90981 A13 1.90846 0.00002 0.00007 -0.00004 0.00009 1.90855 A14 1.89995 0.00001 -0.00039 0.00029 0.00003 1.89997 A15 1.86298 0.00000 -0.00034 -0.00063 -0.00101 1.86197 A16 1.99670 0.00020 0.00151 0.00124 0.00239 1.99910 A17 1.89994 0.00003 -0.00039 0.00046 0.00020 1.90014 A18 1.90843 -0.00001 0.00007 -0.00014 -0.00001 1.90842 A19 1.91057 -0.00015 -0.00109 0.00007 -0.00091 1.90966 A20 1.88061 -0.00008 0.00015 -0.00117 -0.00092 1.87968 A21 1.86298 0.00000 -0.00034 -0.00060 -0.00098 1.86200 A22 2.13801 -0.00030 0.00111 -0.00163 -0.00072 2.13730 A23 2.12107 0.00038 -0.00060 0.00271 0.00217 2.12324 A24 2.02363 -0.00009 -0.00055 -0.00146 -0.00195 2.02169 D1 0.14517 -0.00013 -0.00252 -0.01088 -0.01343 0.13174 D2 -2.99608 -0.00003 -0.00491 0.00030 -0.00462 -3.00070 D3 -2.99025 -0.00020 -0.00454 -0.02832 -0.03287 -3.02313 D4 0.15167 -0.00011 -0.00692 -0.01714 -0.02407 0.12761 D5 0.02376 0.00012 -0.00128 0.01273 0.01144 0.03520 D6 3.13127 0.00006 -0.00205 -0.00137 -0.00342 3.12785 D7 -3.12427 0.00020 0.00083 0.03095 0.03177 -3.09250 D8 -0.01677 0.00014 0.00006 0.01686 0.01692 0.00014 D9 0.02627 0.00005 -0.00115 0.00054 -0.00062 0.02565 D10 3.12760 0.00016 -0.00226 0.01506 0.01284 3.14044 D11 -3.11568 -0.00005 0.00135 -0.01115 -0.00983 -3.12550 D12 -0.01435 0.00006 0.00025 0.00338 0.00363 -0.01071 D13 -0.33363 0.00008 0.00791 0.00715 0.01509 -0.31853 D14 1.79250 0.00015 0.00907 0.00693 0.01598 1.80849 D15 -2.47100 0.00002 0.00817 0.00549 0.01372 -2.45728 D16 2.84613 -0.00004 0.00896 -0.00671 0.00228 2.84841 D17 -1.31092 0.00003 0.01012 -0.00693 0.00316 -1.30776 D18 0.70875 -0.00010 0.00922 -0.00837 0.00090 0.70966 D19 0.46191 0.00004 -0.01090 -0.00473 -0.01564 0.44627 D20 2.60515 0.00000 -0.01155 -0.00343 -0.01500 2.59015 D21 -1.64883 0.00001 -0.01213 -0.00396 -0.01607 -1.66490 D22 -1.64895 0.00003 -0.01214 -0.00370 -0.01581 -1.66476 D23 0.49429 -0.00001 -0.01279 -0.00240 -0.01518 0.47912 D24 2.52349 0.00000 -0.01337 -0.00293 -0.01624 2.50725 D25 2.60501 0.00002 -0.01156 -0.00309 -0.01467 2.59034 D26 -1.53493 -0.00002 -0.01220 -0.00178 -0.01403 -1.54896 D27 0.49427 -0.00001 -0.01279 -0.00232 -0.01510 0.47917 D28 -0.33123 0.00001 0.00804 -0.00455 0.00353 -0.32770 D29 2.84268 0.00005 0.00877 0.00873 0.01750 2.86018 D30 -2.46870 -0.00006 0.00829 -0.00608 0.00227 -2.46643 D31 0.70520 -0.00001 0.00902 0.00720 0.01625 0.72145 D32 1.79483 0.00007 0.00919 -0.00477 0.00442 1.79924 D33 -1.31445 0.00012 0.00992 0.00851 0.01839 -1.29606 Item Value Threshold Converged? Maximum Force 0.001419 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.048895 0.001800 NO RMS Displacement 0.010666 0.001200 NO Predicted change in Energy=-2.139243D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.246781 -0.766373 0.198275 2 6 0 -1.855341 -0.578027 -0.163527 3 6 0 -1.178383 0.498705 0.267344 4 6 0 -1.789725 1.524402 1.148477 5 6 0 -3.310378 1.512084 1.171975 6 6 0 -3.921289 0.201138 0.840013 7 1 0 -0.122015 0.659748 0.005108 8 1 0 -1.389574 -1.340847 -0.804343 9 1 0 -3.720602 -1.717815 -0.084082 10 1 0 -1.398950 1.356343 2.191420 11 1 0 -1.439640 2.544310 0.833345 12 1 0 -3.660741 1.840924 2.187436 13 1 0 -3.701066 2.268493 0.434462 14 1 0 -4.980849 0.083274 1.112122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449993 0.000000 3 C 2.425585 1.342860 0.000000 4 C 2.876377 2.479086 1.483977 0.000000 5 C 2.478609 2.875633 2.527983 1.520885 0.000000 6 C 1.342709 2.425353 2.817806 2.527794 1.483910 7 H 3.440247 2.136573 1.100280 2.199130 3.500531 8 H 2.187345 1.099762 2.139407 3.490454 3.966678 9 H 1.099761 2.187380 3.391068 3.969819 3.489730 10 H 3.448627 3.081535 2.118080 1.126357 2.171884 11 H 3.824878 3.303869 2.138483 1.123423 2.163289 12 H 3.305468 3.825940 3.413269 2.163405 1.123410 13 H 3.077754 3.444847 3.086098 2.171799 1.126373 14 H 2.136354 3.439971 3.917266 3.501634 2.198989 6 7 8 9 10 6 C 0.000000 7 H 3.916871 0.000000 8 H 3.389868 2.502858 0.000000 9 H 2.139301 4.314000 2.468719 0.000000 10 H 3.085935 2.625980 4.031069 4.474196 0.000000 11 H 3.413075 2.444112 4.216511 4.920383 1.804796 12 H 2.138301 4.322072 4.922662 4.222322 2.313121 13 H 2.118236 3.947405 4.461498 4.019940 3.036224 14 H 1.100273 5.016579 4.312564 2.502608 3.951656 11 12 13 14 11 H 0.000000 12 H 2.694736 0.000000 13 H 2.312840 1.804815 0.000000 14 H 4.321409 2.447104 2.621498 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277128 -0.713552 0.060785 2 6 0 1.266851 0.731522 -0.058100 3 6 0 0.107819 1.409350 -0.036485 4 6 0 -1.204356 0.738902 0.139248 5 6 0 -1.192855 -0.755812 -0.141447 6 6 0 0.127662 -1.407281 0.042433 7 1 0 0.078258 2.505735 -0.124141 8 1 0 2.235947 1.238378 -0.173980 9 1 0 2.254893 -1.208632 0.152145 10 1 0 -1.540265 0.916985 1.199499 11 1 0 -1.965772 1.227621 -0.526693 12 1 0 -1.951123 -1.255536 0.519881 13 1 0 -1.519832 -0.938480 -1.203726 14 1 0 0.114395 -2.504847 0.118411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1468883 5.0358694 2.6561819 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7256187231 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000469 0.000214 -0.004494 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277326439836E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000242008 0.000268329 -0.000812566 2 6 -0.000378371 0.000224043 -0.000050460 3 6 -0.000472271 0.000579617 -0.000304974 4 6 0.000059750 -0.000473895 0.000212063 5 6 0.000237840 -0.000405389 0.000344762 6 6 -0.000092426 0.000767854 -0.000626381 7 1 0.000016465 -0.000095449 0.000255997 8 1 0.000050501 -0.000196250 0.000331177 9 1 0.000241990 -0.000258362 0.000576943 10 1 -0.000086476 0.000027684 -0.000179230 11 1 0.000010970 -0.000126049 -0.000060166 12 1 0.000043151 -0.000029537 -0.000046108 13 1 0.000018581 -0.000245963 0.000100069 14 1 0.000108288 -0.000036633 0.000258874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812566 RMS 0.000314027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000551404 RMS 0.000178630 Search for a local minimum. Step number 11 out of a maximum of 81 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 9 10 11 DE= 6.42D-06 DEPred=-2.14D-05 R=-3.00D-01 Trust test=-3.00D-01 RLast= 8.60D-02 DXMaxT set to 1.04D+00 ITU= -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00566 0.00583 0.00602 0.01652 Eigenvalues --- 0.01921 0.02918 0.03417 0.04029 0.05544 Eigenvalues --- 0.05891 0.09683 0.09782 0.09918 0.12340 Eigenvalues --- 0.14322 0.15987 0.15999 0.16014 0.20323 Eigenvalues --- 0.21373 0.22000 0.29152 0.29726 0.30481 Eigenvalues --- 0.30866 0.31318 0.31385 0.31463 0.31467 Eigenvalues --- 0.31470 0.31474 0.31886 0.34635 0.46591 Eigenvalues --- 0.80776 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-8.82862855D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.39008 0.77004 -0.09481 -0.00092 -0.06441 Iteration 1 RMS(Cart)= 0.00572028 RMS(Int)= 0.00009893 Iteration 2 RMS(Cart)= 0.00004461 RMS(Int)= 0.00008933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74009 -0.00049 -0.00180 0.00223 0.00051 2.74060 R2 2.53735 0.00007 0.00003 -0.00001 0.00006 2.53742 R3 2.07825 -0.00003 -0.00046 0.00060 0.00014 2.07839 R4 2.53764 -0.00016 -0.00024 -0.00005 -0.00025 2.53739 R5 2.07825 -0.00004 -0.00047 0.00060 0.00013 2.07838 R6 2.80431 -0.00055 -0.00059 0.00021 -0.00042 2.80389 R7 2.07923 -0.00006 0.00019 -0.00020 -0.00001 2.07921 R8 2.87406 -0.00036 -0.00037 0.00056 0.00010 2.87415 R9 2.12851 -0.00020 -0.00080 0.00095 0.00016 2.12867 R10 2.12296 -0.00009 0.00054 -0.00058 -0.00004 2.12292 R11 2.80418 -0.00053 -0.00048 0.00026 -0.00026 2.80392 R12 2.12294 -0.00006 0.00054 -0.00055 -0.00001 2.12292 R13 2.12854 -0.00024 -0.00080 0.00092 0.00012 2.12866 R14 2.07921 -0.00004 0.00020 -0.00020 0.00000 2.07922 A1 2.10334 -0.00005 -0.00041 0.00082 0.00033 2.10367 A2 2.05077 -0.00003 0.00060 -0.00085 -0.00022 2.05055 A3 2.12900 0.00008 -0.00015 0.00009 -0.00004 2.12896 A4 2.10348 -0.00002 -0.00052 0.00076 0.00015 2.10363 A5 2.05072 -0.00004 0.00067 -0.00084 -0.00016 2.05056 A6 2.12895 0.00006 -0.00012 0.00014 0.00004 2.12898 A7 2.13772 0.00003 0.00140 -0.00134 -0.00015 2.13758 A8 2.12337 0.00004 -0.00201 0.00236 0.00044 2.12382 A9 2.02180 -0.00008 0.00037 -0.00112 -0.00066 2.02115 A10 1.99926 0.00004 0.00037 0.00082 0.00081 2.00007 A11 1.87941 0.00001 0.00077 -0.00109 -0.00021 1.87920 A12 1.90981 -0.00009 -0.00050 -0.00027 -0.00066 1.90915 A13 1.90855 -0.00004 -0.00024 0.00023 0.00006 1.90861 A14 1.89997 0.00006 -0.00044 0.00046 0.00015 1.90012 A15 1.86197 0.00002 0.00006 -0.00023 -0.00022 1.86176 A16 1.99910 0.00003 0.00052 0.00088 0.00102 2.00012 A17 1.90014 -0.00004 -0.00056 0.00034 -0.00008 1.90006 A18 1.90842 0.00007 -0.00017 0.00035 0.00025 1.90867 A19 1.90966 0.00003 -0.00035 -0.00022 -0.00046 1.90920 A20 1.87968 -0.00012 0.00053 -0.00120 -0.00057 1.87911 A21 1.86200 0.00002 0.00004 -0.00023 -0.00024 1.86176 A22 2.13730 -0.00001 0.00173 -0.00113 0.00040 2.13770 A23 2.12324 0.00008 -0.00187 0.00237 0.00059 2.12383 A24 2.02169 -0.00005 0.00047 -0.00106 -0.00050 2.02119 D1 0.13174 -0.00004 0.00539 -0.00943 -0.00406 0.12768 D2 -3.00070 -0.00029 -0.00193 -0.01670 -0.01864 -3.01935 D3 -3.02313 0.00037 0.01639 -0.00499 0.01140 -3.01173 D4 0.12761 0.00012 0.00907 -0.01226 -0.00318 0.12443 D5 0.03520 -0.00011 -0.00944 0.00461 -0.00483 0.03037 D6 3.12785 0.00022 0.00044 0.00933 0.00981 3.13766 D7 -3.09250 -0.00053 -0.02095 -0.00003 -0.02100 -3.11350 D8 0.00014 -0.00020 -0.01107 0.00469 -0.00636 -0.00621 D9 0.02565 0.00013 -0.00158 0.00882 0.00724 0.03289 D10 3.14044 -0.00015 -0.01013 0.00387 -0.00625 3.13419 D11 -3.12550 0.00040 0.00607 0.01642 0.02249 -3.10302 D12 -0.01071 0.00011 -0.00247 0.01147 0.00899 -0.00172 D13 -0.31853 -0.00010 0.00174 -0.00356 -0.00177 -0.32031 D14 1.80849 -0.00012 0.00221 -0.00353 -0.00132 1.80716 D15 -2.45728 -0.00013 0.00242 -0.00453 -0.00204 -2.45932 D16 2.84841 0.00017 0.00988 0.00107 0.01096 2.85937 D17 -1.30776 0.00015 0.01035 0.00110 0.01141 -1.29635 D18 0.70966 0.00013 0.01056 0.00010 0.01069 0.72035 D19 0.44627 -0.00003 -0.00550 -0.00074 -0.00624 0.44004 D20 2.59015 0.00000 -0.00601 -0.00014 -0.00618 2.58397 D21 -1.66490 0.00005 -0.00637 -0.00004 -0.00638 -1.67128 D22 -1.66476 -0.00004 -0.00653 -0.00005 -0.00656 -1.67132 D23 0.47912 0.00000 -0.00705 0.00054 -0.00650 0.47262 D24 2.50725 0.00004 -0.00741 0.00064 -0.00670 2.50054 D25 2.59034 -0.00007 -0.00622 -0.00017 -0.00641 2.58393 D26 -1.54896 -0.00004 -0.00674 0.00043 -0.00636 -1.55532 D27 0.47917 0.00001 -0.00710 0.00053 -0.00656 0.47261 D28 -0.32770 0.00015 0.00928 0.00048 0.00980 -0.31790 D29 2.86018 -0.00017 -0.00002 -0.00408 -0.00406 2.85612 D30 -2.46643 0.00015 0.00990 -0.00042 0.00954 -2.45690 D31 0.72145 -0.00017 0.00060 -0.00498 -0.00433 0.71712 D32 1.79924 0.00017 0.00976 0.00062 0.01037 1.80961 D33 -1.29606 -0.00015 0.00046 -0.00394 -0.00349 -1.29955 Item Value Threshold Converged? Maximum Force 0.000551 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.021629 0.001800 NO RMS Displacement 0.005718 0.001200 NO Predicted change in Energy=-2.636900D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248717 -0.763141 0.191531 2 6 0 -1.855979 -0.576317 -0.167135 3 6 0 -1.179682 0.501237 0.262312 4 6 0 -1.790174 1.524916 1.146003 5 6 0 -3.310814 1.512147 1.173156 6 6 0 -3.923661 0.204417 0.832812 7 1 0 -0.120952 0.658483 0.007434 8 1 0 -1.384941 -1.348443 -0.792897 9 1 0 -3.718864 -1.719708 -0.079719 10 1 0 -1.396747 1.355745 2.187860 11 1 0 -1.440974 2.545260 0.831380 12 1 0 -3.658632 1.833143 2.191988 13 1 0 -3.703720 2.274239 0.442606 14 1 0 -4.981478 0.084381 1.110696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450264 0.000000 3 C 2.425812 1.342730 0.000000 4 C 2.876381 2.478677 1.483755 0.000000 5 C 2.478786 2.876562 2.528498 1.520936 0.000000 6 C 1.342742 2.425850 2.818331 2.528552 1.483770 7 H 3.440614 2.136709 1.100272 2.198487 3.501838 8 H 2.187542 1.099833 2.139372 3.489948 3.969550 9 H 1.099835 2.187539 3.390727 3.968605 3.490142 10 H 3.450333 3.080546 2.117791 1.126441 2.172035 11 H 3.823984 3.303559 2.137789 1.123401 2.163431 12 H 3.303111 3.823678 3.412157 2.163383 1.123403 13 H 3.081516 3.451319 3.089791 2.172075 1.126438 14 H 2.136731 3.440657 3.917547 3.501544 2.198530 6 7 8 9 10 6 C 0.000000 7 H 3.917655 0.000000 8 H 3.391077 2.503188 0.000000 9 H 2.139372 4.313741 2.468534 0.000000 10 H 3.089823 2.620703 4.024635 4.471304 0.000000 11 H 3.412225 2.445663 4.219281 4.920248 1.804699 12 H 2.137837 4.320565 4.919522 4.217468 2.311720 13 H 2.117734 3.954273 4.475157 4.027986 3.035073 14 H 1.100275 5.017120 4.314132 2.503202 3.953093 11 12 13 14 11 H 0.000000 12 H 2.697475 0.000000 13 H 2.311843 1.804698 0.000000 14 H 4.320776 2.444847 2.621924 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.270741 -0.725211 0.057588 2 6 0 1.273484 0.720393 -0.058546 3 6 0 0.120532 1.408347 -0.039971 4 6 0 -1.197170 0.750064 0.138509 5 6 0 -1.200244 -0.745550 -0.137854 6 6 0 0.115248 -1.408892 0.038306 7 1 0 0.100877 2.505546 -0.119758 8 1 0 2.248456 1.220024 -0.155665 9 1 0 2.243316 -1.227889 0.162701 10 1 0 -1.530756 0.934535 1.198491 11 1 0 -1.954273 1.244291 -0.528247 12 1 0 -1.958097 -1.236836 0.530226 13 1 0 -1.536334 -0.928812 -1.197250 14 1 0 0.091264 -2.505769 0.121317 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1453523 5.0363973 2.6551435 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7203853288 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000175 -0.000218 0.004513 Ang= 0.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277160407160E-01 A.U. after 10 cycles NFock= 9 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000591285 0.000023270 -0.000121541 2 6 -0.000505680 -0.000308889 0.000379405 3 6 -0.000199232 0.000094325 0.000465848 4 6 -0.000174886 -0.000058258 -0.000168072 5 6 0.000087058 -0.000073621 -0.000203694 6 6 0.000324702 0.000281251 0.000159525 7 1 -0.000041998 0.000011283 -0.000016800 8 1 -0.000174987 0.000199690 -0.000231451 9 1 0.000080573 0.000062147 -0.000013877 10 1 -0.000090644 -0.000017829 -0.000244396 11 1 -0.000039830 -0.000028245 -0.000012810 12 1 0.000021652 -0.000053805 -0.000022097 13 1 0.000112752 -0.000175671 0.000132855 14 1 0.000009235 0.000044353 -0.000102896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000591285 RMS 0.000203401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000795125 RMS 0.000144503 Search for a local minimum. Step number 12 out of a maximum of 81 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 9 10 11 12 DE= -1.66D-05 DEPred=-2.64D-05 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-02 DXNew= 1.7418D+00 1.6091D-01 Trust test= 6.30D-01 RLast= 5.36D-02 DXMaxT set to 1.04D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00090 0.00567 0.00582 0.00878 0.01655 Eigenvalues --- 0.02791 0.02919 0.03415 0.03990 0.05542 Eigenvalues --- 0.05899 0.09693 0.09786 0.09932 0.12407 Eigenvalues --- 0.14571 0.15989 0.16000 0.16053 0.20848 Eigenvalues --- 0.21388 0.22000 0.29179 0.29898 0.30856 Eigenvalues --- 0.30982 0.31380 0.31385 0.31465 0.31467 Eigenvalues --- 0.31470 0.31475 0.31903 0.35113 0.54001 Eigenvalues --- 0.81558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.74142668D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.49762 0.22075 0.29162 0.03690 -0.04690 Iteration 1 RMS(Cart)= 0.00217145 RMS(Int)= 0.00003831 Iteration 2 RMS(Cart)= 0.00000731 RMS(Int)= 0.00003754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74060 -0.00080 -0.00132 0.00013 -0.00115 2.73945 R2 2.53742 -0.00005 0.00030 -0.00024 0.00008 2.53750 R3 2.07839 -0.00009 -0.00022 0.00003 -0.00019 2.07820 R4 2.53739 -0.00003 0.00035 -0.00030 0.00007 2.53746 R5 2.07838 -0.00008 -0.00021 0.00003 -0.00019 2.07819 R6 2.80389 -0.00038 -0.00052 -0.00027 -0.00081 2.80308 R7 2.07921 -0.00003 0.00015 -0.00015 0.00000 2.07921 R8 2.87415 -0.00046 -0.00040 -0.00015 -0.00058 2.87357 R9 2.12867 -0.00026 -0.00068 0.00005 -0.00063 2.12804 R10 2.12292 -0.00003 0.00018 -0.00014 0.00004 2.12296 R11 2.80392 -0.00039 -0.00055 -0.00026 -0.00083 2.80309 R12 2.12292 -0.00004 0.00016 -0.00013 0.00004 2.12296 R13 2.12866 -0.00024 -0.00066 0.00004 -0.00062 2.12804 R14 2.07922 -0.00004 0.00015 -0.00015 0.00000 2.07921 A1 2.10367 -0.00003 -0.00046 0.00018 -0.00032 2.10335 A2 2.05055 -0.00004 0.00045 -0.00035 0.00012 2.05067 A3 2.12896 0.00007 -0.00001 0.00018 0.00020 2.12916 A4 2.10363 -0.00004 -0.00041 0.00017 -0.00029 2.10334 A5 2.05056 -0.00003 0.00045 -0.00035 0.00013 2.05068 A6 2.12898 0.00008 -0.00003 0.00018 0.00018 2.12916 A7 2.13758 0.00008 0.00077 -0.00026 0.00042 2.13800 A8 2.12382 -0.00004 -0.00129 0.00079 -0.00045 2.12336 A9 2.02115 -0.00003 0.00063 -0.00054 0.00013 2.02128 A10 2.00007 -0.00003 -0.00034 0.00038 -0.00011 1.99996 A11 1.87920 -0.00003 0.00046 -0.00051 0.00000 1.87920 A12 1.90915 0.00004 0.00003 -0.00017 -0.00010 1.90905 A13 1.90861 0.00002 0.00001 -0.00002 0.00001 1.90862 A14 1.90012 -0.00001 -0.00032 0.00024 -0.00002 1.90010 A15 1.86176 0.00002 0.00022 0.00006 0.00025 1.86201 A16 2.00012 -0.00004 -0.00037 0.00037 -0.00015 1.99997 A17 1.90006 0.00002 -0.00025 0.00024 0.00005 1.90011 A18 1.90867 -0.00002 -0.00007 -0.00002 -0.00006 1.90861 A19 1.90920 0.00001 -0.00001 -0.00018 -0.00014 1.90906 A20 1.87911 0.00001 0.00054 -0.00050 0.00008 1.87919 A21 1.86176 0.00002 0.00022 0.00006 0.00026 1.86201 A22 2.13770 0.00008 0.00063 -0.00024 0.00031 2.13801 A23 2.12383 -0.00004 -0.00130 0.00080 -0.00046 2.12337 A24 2.02119 -0.00004 0.00059 -0.00054 0.00010 2.02128 D1 0.12768 0.00002 0.00314 0.00043 0.00357 0.13125 D2 -3.01935 0.00017 0.00915 0.00106 0.01021 -3.00914 D3 -3.01173 -0.00005 0.00197 -0.00004 0.00193 -3.00980 D4 0.12443 0.00010 0.00798 0.00059 0.00857 0.13300 D5 0.03037 0.00001 -0.00053 -0.00114 -0.00167 0.02871 D6 3.13766 -0.00007 -0.00280 -0.00066 -0.00345 3.13421 D7 -3.11350 0.00008 0.00069 -0.00065 0.00004 -3.11346 D8 -0.00621 0.00000 -0.00158 -0.00017 -0.00174 -0.00795 D9 0.03289 -0.00005 -0.00321 -0.00047 -0.00367 0.02922 D10 3.13419 0.00004 0.00071 -0.00109 -0.00037 3.13382 D11 -3.10302 -0.00021 -0.00949 -0.00112 -0.01062 -3.11363 D12 -0.00172 -0.00012 -0.00558 -0.00174 -0.00731 -0.00903 D13 -0.32031 0.00005 0.00075 0.00111 0.00189 -0.31842 D14 1.80716 0.00003 0.00087 0.00096 0.00183 1.80899 D15 -2.45932 0.00005 0.00139 0.00066 0.00208 -2.45725 D16 2.85937 -0.00004 -0.00290 0.00167 -0.00122 2.85815 D17 -1.29635 -0.00006 -0.00279 0.00151 -0.00128 -1.29763 D18 0.72035 -0.00003 -0.00227 0.00122 -0.00103 0.71932 D19 0.44004 -0.00004 0.00146 -0.00154 -0.00007 0.43996 D20 2.58397 -0.00004 0.00100 -0.00132 -0.00033 2.58365 D21 -1.67128 -0.00002 0.00108 -0.00113 -0.00003 -1.67131 D22 -1.67132 0.00001 0.00110 -0.00112 -0.00001 -1.67133 D23 0.47262 0.00001 0.00063 -0.00090 -0.00026 0.47235 D24 2.50054 0.00003 0.00072 -0.00071 0.00004 2.50058 D25 2.58393 -0.00002 0.00101 -0.00131 -0.00031 2.58362 D26 -1.55532 -0.00002 0.00055 -0.00109 -0.00056 -1.55588 D27 0.47261 0.00000 0.00064 -0.00090 -0.00026 0.47235 D28 -0.31790 -0.00002 -0.00181 0.00176 -0.00003 -0.31793 D29 2.85612 0.00006 0.00037 0.00128 0.00167 2.85778 D30 -2.45690 -0.00002 -0.00122 0.00131 0.00012 -2.45678 D31 0.71712 0.00005 0.00096 0.00084 0.00182 0.71894 D32 1.80961 -0.00006 -0.00176 0.00161 -0.00015 1.80946 D33 -1.29955 0.00002 0.00042 0.00114 0.00155 -1.29801 Item Value Threshold Converged? Maximum Force 0.000795 0.000450 NO RMS Force 0.000145 0.000300 YES Maximum Displacement 0.011600 0.001800 NO RMS Displacement 0.002172 0.001200 NO Predicted change in Energy=-4.356863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.247865 -0.764035 0.193438 2 6 0 -1.856097 -0.576706 -0.166260 3 6 0 -1.179637 0.500297 0.264420 4 6 0 -1.790237 1.524694 1.146487 5 6 0 -3.310587 1.512064 1.172778 6 6 0 -3.922946 0.204349 0.833415 7 1 0 -0.121085 0.657632 0.008859 8 1 0 -1.387463 -1.344424 -0.799035 9 1 0 -3.717851 -1.720759 -0.077135 10 1 0 -1.397525 1.356558 2.188424 11 1 0 -1.440805 2.544643 0.830764 12 1 0 -3.659020 1.833807 2.191186 13 1 0 -3.702843 2.273242 0.441431 14 1 0 -4.981372 0.084996 1.109256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449653 0.000000 3 C 2.425107 1.342766 0.000000 4 C 2.875981 2.478614 1.483329 0.000000 5 C 2.478643 2.876026 2.527793 1.520630 0.000000 6 C 1.342785 2.425131 2.817283 2.527800 1.483331 7 H 3.439762 2.136474 1.100271 2.198195 3.501097 8 H 2.186996 1.099733 2.139421 3.489860 3.968120 9 H 1.099734 2.186990 3.390026 3.968112 3.489884 10 H 3.449731 3.080963 2.117179 1.126110 2.171525 11 H 3.823481 3.302930 2.137359 1.123424 2.163164 12 H 3.302852 3.823435 3.411454 2.163169 1.123422 13 H 3.081162 3.449922 3.088889 2.171519 1.126111 14 H 2.136498 3.439787 3.916556 3.501066 2.198200 6 7 8 9 10 6 C 0.000000 7 H 3.916568 0.000000 8 H 3.390024 2.502925 0.000000 9 H 2.139440 4.312871 2.468496 0.000000 10 H 3.088913 2.620744 4.027445 4.470631 0.000000 11 H 3.411453 2.444994 4.217100 4.919642 1.804622 12 H 2.137366 4.320060 4.919608 4.217070 2.311306 13 H 2.117171 3.953012 4.470710 4.027552 3.034268 14 H 1.100272 5.016091 4.312887 2.502950 3.952902 11 12 13 14 11 H 0.000000 12 H 2.697502 0.000000 13 H 2.311289 1.804623 0.000000 14 H 4.320074 2.444898 2.620886 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.271922 -0.722686 0.058866 2 6 0 1.272222 0.722189 -0.058731 3 6 0 0.118028 1.408082 -0.038596 4 6 0 -1.198399 0.747839 0.138504 5 6 0 -1.198731 -0.747355 -0.138465 6 6 0 0.117454 -1.408149 0.038391 7 1 0 0.096737 2.505194 -0.119155 8 1 0 2.245674 1.222764 -0.164702 9 1 0 2.245194 -1.223684 0.164489 10 1 0 -1.532998 0.931230 1.198001 11 1 0 -1.955634 1.241106 -0.528851 12 1 0 -1.956059 -1.240314 0.529010 13 1 0 -1.533581 -0.930596 -1.197910 14 1 0 0.095690 -2.505226 0.119308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1484646 5.0371328 2.6563289 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7348292356 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000025 0.000043 -0.000848 Ang= -0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277114846832E-01 A.U. after 9 cycles NFock= 8 Conv=0.70D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000103948 0.000029950 -0.000067666 2 6 -0.000136824 -0.000027916 0.000008979 3 6 0.000025525 -0.000021963 0.000028449 4 6 -0.000060140 0.000040800 0.000030522 5 6 0.000055099 0.000050793 -0.000001622 6 6 0.000013211 -0.000038678 0.000025221 7 1 -0.000010127 0.000022081 -0.000007506 8 1 -0.000017449 -0.000018937 0.000014700 9 1 0.000022663 -0.000005513 -0.000003537 10 1 -0.000013951 0.000003671 -0.000014759 11 1 -0.000012760 -0.000020689 -0.000009924 12 1 0.000012487 -0.000020834 -0.000010878 13 1 0.000014059 -0.000009186 0.000012337 14 1 0.000004259 0.000016421 -0.000004316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136824 RMS 0.000036707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144345 RMS 0.000022966 Search for a local minimum. Step number 13 out of a maximum of 81 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 9 10 11 12 13 DE= -4.56D-06 DEPred=-4.36D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 1.7418D+00 6.1576D-02 Trust test= 1.05D+00 RLast= 2.05D-02 DXMaxT set to 1.04D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00092 0.00568 0.00583 0.01013 0.01659 Eigenvalues --- 0.02793 0.02900 0.03415 0.04096 0.05542 Eigenvalues --- 0.05888 0.09691 0.09759 0.09932 0.12405 Eigenvalues --- 0.14750 0.15989 0.16000 0.16020 0.20824 Eigenvalues --- 0.21391 0.22001 0.29174 0.29893 0.30843 Eigenvalues --- 0.31066 0.31304 0.31385 0.31464 0.31467 Eigenvalues --- 0.31470 0.31475 0.31942 0.34892 0.51283 Eigenvalues --- 0.81240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-7.30447661D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05004 -0.02094 -0.00682 -0.02144 -0.00084 Iteration 1 RMS(Cart)= 0.00180718 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73945 -0.00014 0.00003 -0.00052 -0.00048 2.73896 R2 2.53750 0.00001 -0.00002 -0.00006 -0.00007 2.53742 R3 2.07820 0.00000 0.00001 -0.00003 -0.00002 2.07818 R4 2.53746 0.00004 -0.00002 0.00006 0.00005 2.53750 R5 2.07819 0.00000 0.00001 -0.00002 -0.00002 2.07818 R6 2.80308 0.00002 -0.00001 0.00010 0.00009 2.80318 R7 2.07921 0.00000 0.00000 0.00001 0.00001 2.07922 R8 2.87357 -0.00009 0.00001 -0.00026 -0.00025 2.87332 R9 2.12804 -0.00002 0.00002 -0.00006 -0.00004 2.12800 R10 2.12296 -0.00002 0.00000 0.00002 0.00002 2.12298 R11 2.80309 0.00002 -0.00001 0.00007 0.00007 2.80315 R12 2.12296 -0.00002 0.00000 0.00002 0.00002 2.12298 R13 2.12804 -0.00002 0.00002 -0.00006 -0.00004 2.12800 R14 2.07921 -0.00001 0.00000 0.00001 0.00000 2.07922 A1 2.10335 0.00000 0.00002 0.00004 0.00006 2.10341 A2 2.05067 -0.00003 -0.00002 -0.00015 -0.00017 2.05050 A3 2.12916 0.00002 0.00000 0.00011 0.00011 2.12927 A4 2.10334 0.00000 0.00002 0.00007 0.00009 2.10343 A5 2.05068 -0.00003 -0.00002 -0.00018 -0.00020 2.05048 A6 2.12916 0.00002 0.00000 0.00011 0.00011 2.12927 A7 2.13800 0.00000 0.00001 0.00031 0.00031 2.13831 A8 2.12336 0.00001 0.00004 -0.00002 0.00002 2.12339 A9 2.02128 -0.00002 -0.00005 -0.00023 -0.00028 2.02100 A10 1.99996 -0.00001 0.00008 0.00029 0.00037 2.00033 A11 1.87920 0.00000 -0.00004 0.00003 0.00000 1.87920 A12 1.90905 0.00000 -0.00004 -0.00020 -0.00023 1.90882 A13 1.90862 0.00000 0.00000 -0.00007 -0.00007 1.90855 A14 1.90010 0.00000 0.00000 -0.00009 -0.00009 1.90001 A15 1.86201 0.00001 -0.00002 0.00002 0.00001 1.86202 A16 1.99997 -0.00001 0.00008 0.00026 0.00034 2.00030 A17 1.90011 0.00000 0.00000 -0.00011 -0.00011 1.90000 A18 1.90861 0.00000 0.00000 -0.00004 -0.00004 1.90857 A19 1.90906 0.00000 -0.00004 -0.00022 -0.00025 1.90880 A20 1.87919 0.00000 -0.00003 0.00007 0.00003 1.87922 A21 1.86201 0.00001 -0.00002 0.00003 0.00001 1.86202 A22 2.13801 0.00001 0.00001 0.00024 0.00025 2.13826 A23 2.12337 0.00001 0.00004 -0.00005 0.00000 2.12337 A24 2.02128 -0.00002 -0.00005 -0.00024 -0.00029 2.02099 D1 0.13125 -0.00001 -0.00023 -0.00141 -0.00164 0.12961 D2 -3.00914 -0.00001 -0.00014 -0.00258 -0.00271 -3.01185 D3 -3.00980 0.00000 -0.00030 -0.00006 -0.00036 -3.01016 D4 0.13300 0.00000 -0.00020 -0.00123 -0.00143 0.13157 D5 0.02871 0.00001 0.00002 0.00113 0.00115 0.02986 D6 3.13421 0.00000 0.00003 -0.00040 -0.00037 3.13384 D7 -3.11346 0.00000 0.00009 -0.00028 -0.00019 -3.11365 D8 -0.00795 -0.00001 0.00010 -0.00181 -0.00171 -0.00967 D9 0.02922 0.00000 0.00000 -0.00081 -0.00081 0.02841 D10 3.13382 0.00001 0.00007 0.00106 0.00114 3.13496 D11 -3.11363 0.00000 -0.00010 0.00041 0.00031 -3.11332 D12 -0.00903 0.00001 -0.00003 0.00228 0.00226 -0.00678 D13 -0.31842 0.00000 0.00040 0.00300 0.00340 -0.31502 D14 1.80899 0.00000 0.00043 0.00312 0.00355 1.81254 D15 -2.45725 0.00001 0.00037 0.00307 0.00344 -2.45381 D16 2.85815 -0.00001 0.00033 0.00123 0.00156 2.85971 D17 -1.29763 -0.00001 0.00036 0.00135 0.00171 -1.29592 D18 0.71932 0.00000 0.00030 0.00130 0.00159 0.72091 D19 0.43996 -0.00001 -0.00056 -0.00310 -0.00366 0.43630 D20 2.58365 -0.00001 -0.00055 -0.00329 -0.00384 2.57981 D21 -1.67131 -0.00001 -0.00057 -0.00334 -0.00390 -1.67522 D22 -1.67133 0.00000 -0.00057 -0.00329 -0.00385 -1.67518 D23 0.47235 -0.00001 -0.00056 -0.00347 -0.00403 0.46832 D24 2.50058 0.00000 -0.00058 -0.00352 -0.00410 2.49648 D25 2.58362 -0.00001 -0.00055 -0.00322 -0.00377 2.57985 D26 -1.55588 -0.00001 -0.00054 -0.00341 -0.00395 -1.55983 D27 0.47235 -0.00001 -0.00056 -0.00346 -0.00402 0.46833 D28 -0.31793 -0.00001 0.00038 0.00113 0.00152 -0.31641 D29 2.85778 0.00000 0.00037 0.00258 0.00296 2.86074 D30 -2.45678 0.00000 0.00035 0.00126 0.00162 -2.45516 D31 0.71894 0.00001 0.00034 0.00271 0.00305 0.72199 D32 1.80946 -0.00001 0.00041 0.00131 0.00172 1.81118 D33 -1.29801 0.00000 0.00040 0.00275 0.00316 -1.29485 Item Value Threshold Converged? Maximum Force 0.000144 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.006178 0.001800 NO RMS Displacement 0.001807 0.001200 NO Predicted change in Energy=-2.231618D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248106 -0.763678 0.192255 2 6 0 -1.856105 -0.577126 -0.165911 3 6 0 -1.179450 0.499568 0.265311 4 6 0 -1.790282 1.525237 1.145818 5 6 0 -3.310461 1.511678 1.173768 6 6 0 -3.922901 0.204315 0.833043 7 1 0 -0.120830 0.656807 0.009949 8 1 0 -1.387081 -1.345789 -0.797236 9 1 0 -3.718213 -1.720111 -0.079088 10 1 0 -1.396425 1.359701 2.187715 11 1 0 -1.441946 2.544763 0.827494 12 1 0 -3.657840 1.831421 2.193175 13 1 0 -3.703922 2.273972 0.444267 14 1 0 -4.981770 0.085600 1.107467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449397 0.000000 3 C 2.424966 1.342790 0.000000 4 C 2.876397 2.478890 1.483376 0.000000 5 C 2.478810 2.876281 2.528017 1.520496 0.000000 6 C 1.342747 2.424914 2.817094 2.527989 1.483365 7 H 3.439602 2.136515 1.100277 2.198053 3.501289 8 H 2.186631 1.099725 2.139499 3.490103 3.968546 9 H 1.099724 2.186641 3.389823 3.968576 3.490038 10 H 3.452437 3.082558 2.117202 1.126088 2.171341 11 H 3.822502 3.302208 2.137236 1.123433 2.162988 12 H 3.302439 3.822648 3.410705 2.162979 1.123432 13 H 3.081980 3.451885 3.090873 2.171358 1.126089 14 H 2.136464 3.439546 3.916405 3.501374 2.198037 6 7 8 9 10 6 C 0.000000 7 H 3.916373 0.000000 8 H 3.389840 2.503064 0.000000 9 H 2.139462 4.312636 2.467799 0.000000 10 H 3.090815 2.619898 4.028609 4.473739 0.000000 11 H 3.410698 2.445017 4.216533 4.918581 1.804617 12 H 2.137216 4.319333 4.918695 4.216658 2.310097 13 H 2.117210 3.955048 4.473449 4.028251 3.033158 14 H 1.100275 5.015931 4.312604 2.503014 3.955373 11 12 13 14 11 H 0.000000 12 H 2.698912 0.000000 13 H 2.310136 1.804620 0.000000 14 H 4.319285 2.445290 2.619485 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272587 -0.721764 0.057997 2 6 0 1.271865 0.722955 -0.058357 3 6 0 0.117209 1.408109 -0.037950 4 6 0 -1.199179 0.747168 0.137226 5 6 0 -1.198372 -0.748332 -0.137342 6 6 0 0.118574 -1.407946 0.038545 7 1 0 0.095149 2.505201 -0.118651 8 1 0 2.245142 1.224213 -0.162607 9 1 0 2.246298 -1.221999 0.163088 10 1 0 -1.536329 0.932050 1.195632 11 1 0 -1.955094 1.239028 -0.532674 12 1 0 -1.954132 -1.240928 0.532191 13 1 0 -1.534804 -0.933572 -1.195915 14 1 0 0.097663 -2.505133 0.118221 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492727 5.0363977 2.6559290 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7341377239 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000094 0.000020 -0.000348 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277114324594E-01 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000013440 -0.000059432 0.000082057 2 6 0.000092605 -0.000002171 0.000046382 3 6 -0.000026040 0.000068750 -0.000082066 4 6 0.000037986 -0.000026276 0.000005392 5 6 -0.000020937 -0.000017268 0.000023442 6 6 -0.000074376 0.000094338 -0.000073698 7 1 0.000008062 -0.000020138 0.000036411 8 1 0.000006059 0.000007104 -0.000029098 9 1 -0.000019578 -0.000001576 -0.000028340 10 1 0.000003793 -0.000000496 -0.000006343 11 1 0.000007022 -0.000014230 -0.000006719 12 1 -0.000006605 -0.000009925 -0.000007167 13 1 -0.000003838 -0.000008145 0.000002369 14 1 0.000009288 -0.000010535 0.000037379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000094338 RMS 0.000038660 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089179 RMS 0.000017676 Search for a local minimum. Step number 14 out of a maximum of 81 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 9 10 11 12 13 14 DE= -5.22D-08 DEPred=-2.23D-07 R= 2.34D-01 Trust test= 2.34D-01 RLast= 1.56D-02 DXMaxT set to 1.04D+00 ITU= 0 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00576 0.00963 0.01380 0.01665 Eigenvalues --- 0.02758 0.02932 0.03431 0.04155 0.05542 Eigenvalues --- 0.05843 0.09694 0.09838 0.09951 0.12406 Eigenvalues --- 0.14709 0.15989 0.15999 0.16063 0.21000 Eigenvalues --- 0.21401 0.22002 0.29312 0.29902 0.30918 Eigenvalues --- 0.31001 0.31198 0.31385 0.31464 0.31467 Eigenvalues --- 0.31471 0.31480 0.31938 0.38241 0.49315 Eigenvalues --- 0.81640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.66877371D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.53597 0.69868 -0.10703 -0.05102 -0.07660 Iteration 1 RMS(Cart)= 0.00088385 RMS(Int)= 0.00000178 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73896 0.00009 0.00027 -0.00032 -0.00005 2.73892 R2 2.53742 0.00005 -0.00001 0.00005 0.00005 2.53747 R3 2.07818 0.00002 0.00002 0.00000 0.00002 2.07820 R4 2.53750 -0.00001 -0.00008 0.00003 -0.00004 2.53746 R5 2.07818 0.00001 0.00002 0.00000 0.00002 2.07820 R6 2.80318 -0.00003 -0.00015 0.00012 -0.00003 2.80314 R7 2.07922 0.00000 -0.00002 0.00002 0.00000 2.07922 R8 2.87332 0.00005 0.00010 -0.00013 -0.00003 2.87329 R9 2.12800 0.00000 0.00003 -0.00005 -0.00002 2.12798 R10 2.12298 -0.00001 -0.00001 0.00000 0.00000 2.12298 R11 2.80315 -0.00002 -0.00014 0.00014 0.00000 2.80315 R12 2.12298 -0.00001 0.00000 0.00000 0.00000 2.12298 R13 2.12800 -0.00001 0.00003 -0.00005 -0.00002 2.12798 R14 2.07922 0.00000 -0.00001 0.00002 0.00001 2.07922 A1 2.10341 0.00000 0.00004 0.00002 0.00005 2.10346 A2 2.05050 0.00001 0.00001 -0.00007 -0.00006 2.05044 A3 2.12927 0.00000 -0.00004 0.00005 0.00001 2.12928 A4 2.10343 0.00000 0.00002 0.00001 0.00002 2.10346 A5 2.05048 0.00001 0.00002 -0.00006 -0.00004 2.05045 A6 2.12927 -0.00001 -0.00004 0.00005 0.00001 2.12928 A7 2.13831 -0.00001 -0.00008 0.00015 0.00007 2.13838 A8 2.12339 0.00000 0.00012 -0.00011 0.00001 2.12340 A9 2.02100 0.00000 -0.00006 -0.00007 -0.00012 2.02087 A10 2.00033 0.00002 0.00011 0.00008 0.00018 2.00051 A11 1.87920 -0.00001 -0.00012 0.00012 0.00000 1.87919 A12 1.90882 -0.00002 -0.00005 -0.00013 -0.00018 1.90863 A13 1.90855 0.00000 0.00005 -0.00004 0.00002 1.90856 A14 1.90001 0.00000 0.00006 -0.00008 -0.00002 1.90000 A15 1.86202 0.00000 -0.00005 0.00004 -0.00001 1.86201 A16 2.00030 0.00001 0.00012 0.00010 0.00022 2.00052 A17 1.90000 0.00001 0.00007 -0.00007 0.00000 1.90000 A18 1.90857 0.00000 0.00003 -0.00005 -0.00002 1.90855 A19 1.90880 -0.00001 -0.00004 -0.00013 -0.00017 1.90864 A20 1.87922 -0.00001 -0.00014 0.00011 -0.00003 1.87919 A21 1.86202 0.00000 -0.00005 0.00004 -0.00002 1.86201 A22 2.13826 -0.00002 -0.00005 0.00018 0.00013 2.13840 A23 2.12337 0.00002 0.00013 -0.00010 0.00003 2.12340 A24 2.02099 0.00000 -0.00005 -0.00006 -0.00012 2.02087 D1 0.12961 0.00000 0.00005 -0.00069 -0.00064 0.12897 D2 -3.01185 0.00002 0.00092 -0.00038 0.00054 -3.01132 D3 -3.01016 -0.00002 -0.00044 -0.00145 -0.00189 -3.01205 D4 0.13157 0.00000 0.00043 -0.00114 -0.00072 0.13085 D5 0.02986 -0.00002 -0.00067 -0.00031 -0.00097 0.02889 D6 3.13384 0.00001 0.00035 0.00044 0.00080 3.13463 D7 -3.11365 0.00000 -0.00015 0.00048 0.00034 -3.11331 D8 -0.00967 0.00003 0.00087 0.00124 0.00211 -0.00756 D9 0.02841 0.00001 0.00039 0.00052 0.00091 0.02932 D10 3.13496 -0.00001 -0.00043 -0.00020 -0.00063 3.13433 D11 -3.11332 0.00000 -0.00052 0.00021 -0.00031 -3.11363 D12 -0.00678 -0.00003 -0.00134 -0.00052 -0.00186 -0.00863 D13 -0.31502 -0.00001 -0.00020 0.00052 0.00032 -0.31470 D14 1.81254 -0.00001 -0.00016 0.00062 0.00046 1.81300 D15 -2.45381 -0.00002 -0.00032 0.00067 0.00035 -2.45346 D16 2.85971 0.00001 0.00056 0.00121 0.00178 2.86148 D17 -1.29592 0.00002 0.00061 0.00131 0.00192 -1.29400 D18 0.72091 0.00001 0.00045 0.00135 0.00181 0.72272 D19 0.43630 0.00001 -0.00031 -0.00143 -0.00174 0.43456 D20 2.57981 0.00000 -0.00023 -0.00157 -0.00181 2.57800 D21 -1.67522 0.00001 -0.00024 -0.00160 -0.00184 -1.67705 D22 -1.67518 0.00000 -0.00026 -0.00161 -0.00187 -1.67706 D23 0.46832 0.00000 -0.00018 -0.00176 -0.00194 0.46638 D24 2.49648 0.00000 -0.00019 -0.00178 -0.00197 2.49451 D25 2.57985 0.00000 -0.00026 -0.00160 -0.00186 2.57799 D26 -1.55983 -0.00001 -0.00018 -0.00174 -0.00193 -1.56176 D27 0.46833 0.00000 -0.00019 -0.00177 -0.00196 0.46638 D28 -0.31641 0.00002 0.00081 0.00132 0.00213 -0.31428 D29 2.86074 -0.00001 -0.00016 0.00062 0.00046 2.86120 D30 -2.45516 0.00001 0.00067 0.00144 0.00211 -2.45305 D31 0.72199 -0.00002 -0.00030 0.00073 0.00043 0.72243 D32 1.81118 0.00002 0.00083 0.00140 0.00223 1.81341 D33 -1.29485 -0.00001 -0.00014 0.00070 0.00056 -1.29430 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002792 0.001800 NO RMS Displacement 0.000884 0.001200 YES Predicted change in Energy=-1.935494D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248073 -0.763747 0.192232 2 6 0 -1.855890 -0.577548 -0.165307 3 6 0 -1.179466 0.499528 0.265248 4 6 0 -1.790336 1.525515 1.145328 5 6 0 -3.310480 1.511568 1.174111 6 6 0 -3.923096 0.204559 0.832360 7 1 0 -0.120537 0.656216 0.010825 8 1 0 -1.386856 -1.346272 -0.796566 9 1 0 -3.718491 -1.719755 -0.080111 10 1 0 -1.395857 1.360914 2.187129 11 1 0 -1.442465 2.544889 0.826017 12 1 0 -3.657361 1.830064 2.194079 13 1 0 -3.704507 2.274625 0.445729 14 1 0 -4.981920 0.085802 1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449371 0.000000 3 C 2.424939 1.342766 0.000000 4 C 2.876474 2.478898 1.483358 0.000000 5 C 2.478919 2.876505 2.528138 1.520480 0.000000 6 C 1.342771 2.424948 2.817114 2.528149 1.483364 7 H 3.439576 2.136503 1.100278 2.197954 3.501513 8 H 2.186592 1.099735 2.139495 3.490116 3.968772 9 H 1.099735 2.186590 3.389858 3.968785 3.490129 10 H 3.453187 3.082730 2.117176 1.126080 2.171332 11 H 3.822169 3.302009 2.137085 1.123432 2.162961 12 H 3.301933 3.822119 3.410378 2.162963 1.123432 13 H 3.082904 3.453353 3.091824 2.171326 1.126079 14 H 2.136509 3.439584 3.916413 3.501493 2.197961 6 7 8 9 10 6 C 0.000000 7 H 3.916423 0.000000 8 H 3.389836 2.503079 0.000000 9 H 2.139498 4.312630 2.467654 0.000000 10 H 3.091843 2.619033 4.028818 4.474989 0.000000 11 H 3.410384 2.445223 4.216279 4.918186 1.804604 12 H 2.137092 4.318985 4.918156 4.216265 2.309664 13 H 2.117178 3.956415 4.475008 4.028868 3.032689 14 H 1.100278 5.015965 4.312621 2.503080 3.956329 11 12 13 14 11 H 0.000000 12 H 2.699691 0.000000 13 H 2.309652 1.804602 0.000000 14 H 4.319002 2.445149 2.619151 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272231 -0.722442 0.057991 2 6 0 1.272330 0.722293 -0.057850 3 6 0 0.118032 1.408028 -0.038202 4 6 0 -1.198788 0.747923 0.136725 5 6 0 -1.198901 -0.747770 -0.136700 6 6 0 0.117860 -1.408054 0.038035 7 1 0 0.096632 2.505203 -0.117946 8 1 0 2.245898 1.222980 -0.162217 9 1 0 2.245762 -1.223294 0.161912 10 1 0 -1.536481 0.933875 1.194762 11 1 0 -1.953920 1.239809 -0.534037 12 1 0 -1.954006 -1.239562 0.534162 13 1 0 -1.536767 -0.933671 -1.194690 14 1 0 0.096300 -2.505206 0.118061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492490 5.0362412 2.6556867 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7331048913 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000045 -0.000019 0.000278 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277113174801E-01 A.U. after 8 cycles NFock= 7 Conv=0.81D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000081769 0.000001958 0.000007528 2 6 0.000060697 0.000032798 -0.000053538 3 6 0.000026378 0.000007082 0.000044831 4 6 0.000037884 -0.000009352 -0.000021300 5 6 -0.000042710 -0.000022484 -0.000005828 6 6 -0.000000837 0.000012821 0.000039290 7 1 -0.000001289 0.000002693 -0.000009578 8 1 0.000017351 -0.000007467 0.000003900 9 1 -0.000010611 -0.000010939 0.000014647 10 1 0.000004962 -0.000002743 -0.000001505 11 1 0.000008496 -0.000001764 -0.000001373 12 1 -0.000008440 -0.000002911 -0.000000949 13 1 -0.000005404 -0.000002799 -0.000001519 14 1 -0.000004708 0.000003106 -0.000014605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081769 RMS 0.000024189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101417 RMS 0.000015680 Search for a local minimum. Step number 15 out of a maximum of 81 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 9 10 11 12 13 14 15 DE= -1.15D-07 DEPred=-1.94D-07 R= 5.94D-01 Trust test= 5.94D-01 RLast= 8.54D-03 DXMaxT set to 1.04D+00 ITU= 0 0 1 1 -1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00057 0.00576 0.01024 0.01658 0.01998 Eigenvalues --- 0.02751 0.02966 0.03443 0.04173 0.05542 Eigenvalues --- 0.05838 0.09697 0.09833 0.09955 0.12407 Eigenvalues --- 0.14926 0.15991 0.16003 0.16140 0.21029 Eigenvalues --- 0.21405 0.22003 0.29441 0.29912 0.31002 Eigenvalues --- 0.31080 0.31185 0.31385 0.31465 0.31468 Eigenvalues --- 0.31471 0.31482 0.31933 0.42400 0.53521 Eigenvalues --- 0.81784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-2.81215088D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.62088 0.23073 0.15494 -0.00064 -0.00590 Iteration 1 RMS(Cart)= 0.00014863 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73892 0.00010 0.00009 0.00012 0.00021 2.73912 R2 2.53747 0.00000 -0.00001 0.00001 0.00000 2.53747 R3 2.07820 0.00001 -0.00001 0.00003 0.00002 2.07822 R4 2.53746 0.00001 0.00001 -0.00001 0.00000 2.53746 R5 2.07820 0.00001 -0.00001 0.00003 0.00002 2.07822 R6 2.80314 -0.00002 -0.00001 -0.00006 -0.00007 2.80307 R7 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R8 2.87329 0.00006 0.00005 0.00006 0.00011 2.87340 R9 2.12798 0.00000 0.00001 -0.00001 0.00000 2.12798 R10 2.12298 0.00000 0.00000 -0.00001 -0.00001 2.12297 R11 2.80315 -0.00002 -0.00002 -0.00006 -0.00008 2.80307 R12 2.12298 0.00000 0.00000 0.00000 -0.00001 2.12297 R13 2.12798 0.00000 0.00001 -0.00001 0.00000 2.12798 R14 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A1 2.10346 0.00000 -0.00003 0.00002 -0.00001 2.10345 A2 2.05044 0.00001 0.00005 0.00001 0.00006 2.05050 A3 2.12928 -0.00001 -0.00002 -0.00003 -0.00005 2.12923 A4 2.10346 0.00000 -0.00002 0.00002 0.00000 2.10345 A5 2.05045 0.00001 0.00004 0.00001 0.00005 2.05050 A6 2.12928 -0.00001 -0.00002 -0.00003 -0.00005 2.12923 A7 2.13838 -0.00001 -0.00007 0.00003 -0.00003 2.13834 A8 2.12340 0.00000 -0.00001 0.00002 0.00001 2.12342 A9 2.02087 0.00001 0.00009 -0.00005 0.00003 2.02091 A10 2.00051 0.00001 -0.00012 0.00015 0.00003 2.00054 A11 1.87919 0.00000 0.00000 -0.00004 -0.00004 1.87915 A12 1.90863 -0.00001 0.00010 -0.00014 -0.00005 1.90859 A13 1.90856 0.00000 0.00001 0.00001 0.00001 1.90857 A14 1.90000 0.00001 0.00002 0.00003 0.00005 1.90005 A15 1.86201 0.00000 0.00000 -0.00001 -0.00001 1.86200 A16 2.00052 0.00001 -0.00013 0.00014 0.00002 2.00054 A17 1.90000 0.00001 0.00002 0.00003 0.00005 1.90005 A18 1.90855 0.00000 0.00001 0.00001 0.00002 1.90858 A19 1.90864 -0.00001 0.00010 -0.00015 -0.00005 1.90859 A20 1.87919 0.00000 0.00000 -0.00004 -0.00004 1.87915 A21 1.86201 0.00000 0.00000 -0.00001 0.00000 1.86200 A22 2.13840 -0.00001 -0.00008 0.00003 -0.00006 2.13834 A23 2.12340 0.00000 -0.00001 0.00003 0.00001 2.12342 A24 2.02087 0.00001 0.00008 -0.00005 0.00003 2.02091 D1 0.12897 0.00000 0.00048 -0.00014 0.00034 0.12931 D2 -3.01132 -0.00001 0.00016 -0.00021 -0.00006 -3.01138 D3 -3.01205 0.00001 0.00085 -0.00018 0.00067 -3.01137 D4 0.13085 0.00000 0.00052 -0.00025 0.00027 0.13113 D5 0.02889 0.00000 0.00016 -0.00014 0.00002 0.02890 D6 3.13463 0.00000 -0.00021 -0.00015 -0.00036 3.13428 D7 -3.11331 0.00000 -0.00022 -0.00011 -0.00033 -3.11364 D8 -0.00756 -0.00001 -0.00059 -0.00011 -0.00070 -0.00826 D9 0.02932 -0.00001 -0.00021 -0.00025 -0.00046 0.02887 D10 3.13433 0.00000 0.00003 -0.00004 -0.00001 3.13432 D11 -3.11363 0.00000 0.00014 -0.00017 -0.00004 -3.11367 D12 -0.00863 0.00001 0.00037 0.00004 0.00041 -0.00822 D13 -0.31470 0.00001 -0.00062 0.00085 0.00023 -0.31447 D14 1.81300 0.00001 -0.00070 0.00093 0.00023 1.81323 D15 -2.45346 0.00000 -0.00064 0.00082 0.00018 -2.45328 D16 2.86148 0.00000 -0.00085 0.00065 -0.00019 2.86129 D17 -1.29400 0.00000 -0.00092 0.00073 -0.00019 -1.29420 D18 0.72272 -0.00001 -0.00087 0.00062 -0.00025 0.72248 D19 0.43456 0.00000 0.00117 -0.00103 0.00014 0.43470 D20 2.57800 0.00000 0.00122 -0.00109 0.00012 2.57812 D21 -1.67705 0.00000 0.00124 -0.00108 0.00016 -1.67689 D22 -1.67706 0.00000 0.00124 -0.00108 0.00016 -1.67689 D23 0.46638 0.00000 0.00129 -0.00114 0.00015 0.46653 D24 2.49451 0.00000 0.00132 -0.00113 0.00019 2.49470 D25 2.57799 0.00000 0.00123 -0.00109 0.00013 2.57812 D26 -1.56176 0.00000 0.00128 -0.00116 0.00012 -1.56164 D27 0.46638 0.00000 0.00130 -0.00114 0.00016 0.46653 D28 -0.31428 0.00000 -0.00098 0.00075 -0.00022 -0.31450 D29 2.86120 0.00001 -0.00062 0.00075 0.00013 2.86133 D30 -2.45305 -0.00001 -0.00098 0.00072 -0.00026 -2.45331 D31 0.72243 0.00000 -0.00063 0.00072 0.00009 0.72252 D32 1.81341 0.00000 -0.00104 0.00083 -0.00021 1.81320 D33 -1.29430 0.00001 -0.00069 0.00083 0.00014 -1.29416 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000688 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-3.804025D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4494 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4834 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4834 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5195 -DE/DX = 0.0 ! ! A2 A(2,1,9) 117.4817 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.9987 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5192 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4819 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.9989 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.52 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.662 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.7874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6209 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.6699 -DE/DX = 0.0 ! ! A12 A(3,4,11) 109.3567 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.3525 -DE/DX = 0.0 ! ! A14 A(5,4,11) 108.8617 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.6853 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6214 -DE/DX = 0.0 ! ! A17 A(4,5,12) 108.8618 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.3521 -DE/DX = 0.0 ! ! A19 A(6,5,12) 109.3568 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.6851 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.521 -DE/DX = 0.0 ! ! A23 A(1,6,14) 121.6621 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.7875 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.3895 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.5357 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -172.5775 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 7.4973 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6551 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.6013 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -178.3795 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.4332 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6802 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.5837 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.3981 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.4946 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0309 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 103.8772 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -140.5729 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 163.9509 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -74.141 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 41.4089 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.8986 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 147.7086 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -96.088 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -96.0883 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 26.7217 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 142.9251 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 147.7079 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -89.4821 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 26.7213 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0068 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 163.9345 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -140.5494 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 41.3919 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 103.901 -DE/DX = 0.0 ! ! D33 D(13,5,6,14) -74.1577 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248073 -0.763747 0.192232 2 6 0 -1.855890 -0.577548 -0.165307 3 6 0 -1.179466 0.499528 0.265248 4 6 0 -1.790336 1.525515 1.145328 5 6 0 -3.310480 1.511568 1.174111 6 6 0 -3.923096 0.204559 0.832360 7 1 0 -0.120537 0.656216 0.010825 8 1 0 -1.386856 -1.346272 -0.796566 9 1 0 -3.718491 -1.719755 -0.080111 10 1 0 -1.395857 1.360914 2.187129 11 1 0 -1.442465 2.544889 0.826017 12 1 0 -3.657361 1.830064 2.194079 13 1 0 -3.704507 2.274625 0.445729 14 1 0 -4.981920 0.085802 1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449371 0.000000 3 C 2.424939 1.342766 0.000000 4 C 2.876474 2.478898 1.483358 0.000000 5 C 2.478919 2.876505 2.528138 1.520480 0.000000 6 C 1.342771 2.424948 2.817114 2.528149 1.483364 7 H 3.439576 2.136503 1.100278 2.197954 3.501513 8 H 2.186592 1.099735 2.139495 3.490116 3.968772 9 H 1.099735 2.186590 3.389858 3.968785 3.490129 10 H 3.453187 3.082730 2.117176 1.126080 2.171332 11 H 3.822169 3.302009 2.137085 1.123432 2.162961 12 H 3.301933 3.822119 3.410378 2.162963 1.123432 13 H 3.082904 3.453353 3.091824 2.171326 1.126079 14 H 2.136509 3.439584 3.916413 3.501493 2.197961 6 7 8 9 10 6 C 0.000000 7 H 3.916423 0.000000 8 H 3.389836 2.503079 0.000000 9 H 2.139498 4.312630 2.467654 0.000000 10 H 3.091843 2.619033 4.028818 4.474989 0.000000 11 H 3.410384 2.445223 4.216279 4.918186 1.804604 12 H 2.137092 4.318985 4.918156 4.216265 2.309664 13 H 2.117178 3.956415 4.475008 4.028868 3.032689 14 H 1.100278 5.015965 4.312621 2.503080 3.956329 11 12 13 14 11 H 0.000000 12 H 2.699691 0.000000 13 H 2.309652 1.804602 0.000000 14 H 4.319002 2.445149 2.619151 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272231 -0.722442 0.057991 2 6 0 1.272330 0.722293 -0.057850 3 6 0 0.118032 1.408028 -0.038202 4 6 0 -1.198788 0.747923 0.136725 5 6 0 -1.198901 -0.747770 -0.136700 6 6 0 0.117860 -1.408054 0.038035 7 1 0 0.096632 2.505203 -0.117946 8 1 0 2.245898 1.222980 -0.162217 9 1 0 2.245762 -1.223294 0.161912 10 1 0 -1.536481 0.933875 1.194762 11 1 0 -1.953920 1.239809 -0.534037 12 1 0 -1.954006 -1.239562 0.534162 13 1 0 -1.536767 -0.933671 -1.194690 14 1 0 0.096300 -2.505206 0.118061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492490 5.0362412 2.6556867 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42073 -1.15736 -1.15733 -0.87771 -0.83009 Alpha occ. eigenvalues -- -0.63835 -0.61854 -0.56625 -0.54909 -0.51334 Alpha occ. eigenvalues -- -0.49096 -0.46147 -0.43088 -0.41920 -0.41668 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08255 0.14004 0.14309 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16480 0.17312 0.17698 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154898 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877242 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872732 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872733 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912188 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913753 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912186 0.000000 14 H 0.000000 0.877241 Mulliken charges: 1 1 C -0.140044 2 C -0.140041 3 C -0.154897 4 C -0.129147 5 C -0.129147 6 C -0.154898 7 H 0.122758 8 H 0.127268 9 H 0.127267 10 H 0.087812 11 H 0.086249 12 H 0.086247 13 H 0.087814 14 H 0.122759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012776 2 C -0.012774 3 C -0.032140 4 C 0.044914 5 C 0.044915 6 C -0.032139 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4315 Y= 0.0000 Z= 0.0000 Tot= 0.4315 N-N= 1.317331048913D+02 E-N=-2.214846794060D+02 KE=-2.018633153325D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RAM1|ZDO|C6H8|KFL13|16-Dec-2015|0| |# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.2480727978,-0.7637465618,0.1922323497|C,-1.85588991 36,-0.5775482886,-0.1653073627|C,-1.1794656969,0.4995283259,0.26524805 07|C,-1.7903360346,1.5255147698,1.1453278993|C,-3.310480031,1.51156842 09,1.1741114167|C,-3.923096105,0.2045585933,0.8323598071|H,-0.12053749 43,0.6562163997,0.0108253266|H,-1.3868558481,-1.3462721381,-0.79656598 |H,-3.7184906911,-1.7197552628,-0.0801108243|H,-1.3958571633,1.3609142 375,2.1871285324|H,-1.4424650431,2.5448894008,0.82601681|H,-3.65736063 88,1.8300635306,2.1940793726|H,-3.7045065928,2.2746254649,0.4457287247 |H,-4.9819199096,0.085801908,1.1069518773||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0277113|RMSD=8.101e-009|RMSF=2.419e-005|Dipole=0.0000995, 0.1504126,0.0787444|PG=C01 [X(C6H8)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 16:31:36 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2480727978,-0.7637465618,0.1922323497 C,0,-1.8558899136,-0.5775482886,-0.1653073627 C,0,-1.1794656969,0.4995283259,0.2652480507 C,0,-1.7903360346,1.5255147698,1.1453278993 C,0,-3.310480031,1.5115684209,1.1741114167 C,0,-3.923096105,0.2045585933,0.8323598071 H,0,-0.1205374943,0.6562163997,0.0108253266 H,0,-1.3868558481,-1.3462721381,-0.79656598 H,0,-3.7184906911,-1.7197552628,-0.0801108243 H,0,-1.3958571633,1.3609142375,2.1871285324 H,0,-1.4424650431,2.5448894008,0.82601681 H,0,-3.6573606388,1.8300635306,2.1940793726 H,0,-3.7045065928,2.2746254649,0.4457287247 H,0,-4.9819199096,0.085801908,1.1069518773 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4494 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4834 calculate D2E/DX2 analytically ! ! R7 R(3,7) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5205 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.1234 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4834 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1234 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,14) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5195 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 117.4817 calculate D2E/DX2 analytically ! ! A3 A(6,1,9) 121.9987 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5192 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 117.4819 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.9989 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.52 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.662 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 115.7874 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.6209 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 107.6699 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 109.3567 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.3525 calculate D2E/DX2 analytically ! ! A14 A(5,4,11) 108.8617 calculate D2E/DX2 analytically ! ! A15 A(10,4,11) 106.6853 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.6214 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 108.8618 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.3521 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 109.3568 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 107.6697 calculate D2E/DX2 analytically ! ! A21 A(12,5,13) 106.6851 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.521 calculate D2E/DX2 analytically ! ! A23 A(1,6,14) 121.6621 calculate D2E/DX2 analytically ! ! A24 A(5,6,14) 115.7875 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.3895 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -172.5357 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -172.5775 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,8) 7.4973 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6551 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,14) 179.6013 calculate D2E/DX2 analytically ! ! D7 D(9,1,6,5) -178.3795 calculate D2E/DX2 analytically ! ! D8 D(9,1,6,14) -0.4332 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6802 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,7) 179.5837 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -178.3981 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,7) -0.4946 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -18.0309 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 103.8772 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,11) -140.5729 calculate D2E/DX2 analytically ! ! D16 D(7,3,4,5) 163.9509 calculate D2E/DX2 analytically ! ! D17 D(7,3,4,10) -74.141 calculate D2E/DX2 analytically ! ! D18 D(7,3,4,11) 41.4089 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 24.8986 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,12) 147.7086 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -96.088 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -96.0883 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,12) 26.7217 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 142.9251 calculate D2E/DX2 analytically ! ! D25 D(11,4,5,6) 147.7079 calculate D2E/DX2 analytically ! ! D26 D(11,4,5,12) -89.4821 calculate D2E/DX2 analytically ! ! D27 D(11,4,5,13) 26.7213 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -18.0068 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,14) 163.9345 calculate D2E/DX2 analytically ! ! D30 D(12,5,6,1) -140.5494 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,14) 41.3919 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 103.901 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,14) -74.1577 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.248073 -0.763747 0.192232 2 6 0 -1.855890 -0.577548 -0.165307 3 6 0 -1.179466 0.499528 0.265248 4 6 0 -1.790336 1.525515 1.145328 5 6 0 -3.310480 1.511568 1.174111 6 6 0 -3.923096 0.204559 0.832360 7 1 0 -0.120537 0.656216 0.010825 8 1 0 -1.386856 -1.346272 -0.796566 9 1 0 -3.718491 -1.719755 -0.080111 10 1 0 -1.395857 1.360914 2.187129 11 1 0 -1.442465 2.544889 0.826017 12 1 0 -3.657361 1.830064 2.194079 13 1 0 -3.704507 2.274625 0.445729 14 1 0 -4.981920 0.085802 1.106952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449371 0.000000 3 C 2.424939 1.342766 0.000000 4 C 2.876474 2.478898 1.483358 0.000000 5 C 2.478919 2.876505 2.528138 1.520480 0.000000 6 C 1.342771 2.424948 2.817114 2.528149 1.483364 7 H 3.439576 2.136503 1.100278 2.197954 3.501513 8 H 2.186592 1.099735 2.139495 3.490116 3.968772 9 H 1.099735 2.186590 3.389858 3.968785 3.490129 10 H 3.453187 3.082730 2.117176 1.126080 2.171332 11 H 3.822169 3.302009 2.137085 1.123432 2.162961 12 H 3.301933 3.822119 3.410378 2.162963 1.123432 13 H 3.082904 3.453353 3.091824 2.171326 1.126079 14 H 2.136509 3.439584 3.916413 3.501493 2.197961 6 7 8 9 10 6 C 0.000000 7 H 3.916423 0.000000 8 H 3.389836 2.503079 0.000000 9 H 2.139498 4.312630 2.467654 0.000000 10 H 3.091843 2.619033 4.028818 4.474989 0.000000 11 H 3.410384 2.445223 4.216279 4.918186 1.804604 12 H 2.137092 4.318985 4.918156 4.216265 2.309664 13 H 2.117178 3.956415 4.475008 4.028868 3.032689 14 H 1.100278 5.015965 4.312621 2.503080 3.956329 11 12 13 14 11 H 0.000000 12 H 2.699691 0.000000 13 H 2.309652 1.804602 0.000000 14 H 4.319002 2.445149 2.619151 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272231 -0.722442 0.057991 2 6 0 1.272330 0.722293 -0.057850 3 6 0 0.118032 1.408028 -0.038202 4 6 0 -1.198788 0.747923 0.136725 5 6 0 -1.198901 -0.747770 -0.136700 6 6 0 0.117860 -1.408054 0.038035 7 1 0 0.096632 2.505203 -0.117946 8 1 0 2.245898 1.222980 -0.162217 9 1 0 2.245762 -1.223294 0.161912 10 1 0 -1.536481 0.933875 1.194762 11 1 0 -1.953920 1.239809 -0.534037 12 1 0 -1.954006 -1.239562 0.534162 13 1 0 -1.536767 -0.933671 -1.194690 14 1 0 0.096300 -2.505206 0.118061 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492490 5.0362412 2.6556867 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7331048913 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\kfl13\Desktop\3Y-Transition State Computation\Diels_Alder\Final Reaction\reactant1_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277113174805E-01 A.U. after 2 cycles NFock= 1 Conv=0.81D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.10D-01 Max=3.40D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.06D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.89D-03 Max=2.46D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.53D-04 Max=3.30D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.05D-05 Max=3.21D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.56D-06 Max=3.65D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 45 RMS=7.85D-07 Max=3.86D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 15 RMS=7.33D-08 Max=3.21D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.77D-09 Max=3.36D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42073 -1.15736 -1.15733 -0.87771 -0.83009 Alpha occ. eigenvalues -- -0.63835 -0.61854 -0.56625 -0.54909 -0.51334 Alpha occ. eigenvalues -- -0.49096 -0.46147 -0.43088 -0.41920 -0.41668 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08255 0.14004 0.14309 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16480 0.17312 0.17698 Alpha virt. eigenvalues -- 0.18117 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140044 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140041 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154897 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129147 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154898 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.877242 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872732 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872733 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912188 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913751 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913753 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.912186 0.000000 14 H 0.000000 0.877241 Mulliken charges: 1 1 C -0.140044 2 C -0.140041 3 C -0.154897 4 C -0.129147 5 C -0.129147 6 C -0.154898 7 H 0.122758 8 H 0.127268 9 H 0.127267 10 H 0.087812 11 H 0.086249 12 H 0.086247 13 H 0.087814 14 H 0.122759 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012776 2 C -0.012774 3 C -0.032140 4 C 0.044914 5 C 0.044915 6 C -0.032139 APT charges: 1 1 C -0.120952 2 C -0.120944 3 C -0.110662 4 C -0.043837 5 C -0.043840 6 C -0.110666 7 H 0.102462 8 H 0.109509 9 H 0.109512 10 H 0.029938 11 H 0.033536 12 H 0.033531 13 H 0.029946 14 H 0.102467 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011440 2 C -0.011435 3 C -0.008200 4 C 0.019637 5 C 0.019637 6 C -0.008200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4315 Y= 0.0000 Z= 0.0000 Tot= 0.4315 N-N= 1.317331048913D+02 E-N=-2.214846794057D+02 KE=-2.018633153332D+01 Exact polarizability: 64.546 0.000 62.619 0.003 -0.272 23.764 Approx polarizability: 48.624 0.000 41.918 0.004 -0.528 15.855 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -6.2421 -4.0573 -0.0910 0.0106 0.0353 3.4699 Low frequencies --- 99.3062 276.8025 457.4982 Diagonal vibrational polarizability: 0.4748660 0.4366177 4.4730502 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 A A A Frequencies -- 99.3062 276.8025 457.4982 Red. masses -- 1.6774 2.0820 1.9359 Frc consts -- 0.0097 0.0940 0.2387 IR Inten -- 0.0711 0.0870 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.08 -0.01 0.01 0.12 -0.01 0.01 0.17 2 6 -0.01 0.00 -0.08 0.01 0.01 0.12 -0.01 -0.01 -0.17 3 6 -0.01 0.00 -0.06 0.00 0.00 -0.18 0.01 0.01 0.12 4 6 0.02 -0.03 0.14 0.03 0.00 0.05 0.00 0.00 0.00 5 6 0.02 0.03 -0.14 -0.03 0.00 0.05 0.00 0.00 0.00 6 6 -0.01 0.00 0.06 0.00 0.00 -0.18 0.01 -0.01 -0.12 7 1 -0.03 -0.01 -0.17 -0.03 -0.03 -0.49 0.02 0.01 0.19 8 1 -0.02 -0.02 -0.21 0.02 0.00 0.18 -0.03 -0.06 -0.57 9 1 -0.02 0.02 0.21 -0.02 0.00 0.18 -0.03 0.06 0.57 10 1 0.28 -0.23 0.26 0.28 -0.03 0.14 -0.21 0.03 -0.07 11 1 -0.15 0.07 0.41 -0.14 0.00 0.25 0.14 0.01 -0.16 12 1 -0.15 -0.07 -0.41 0.14 0.00 0.25 0.14 -0.01 0.16 13 1 0.28 0.23 -0.26 -0.28 -0.03 0.14 -0.21 -0.03 0.07 14 1 -0.03 0.01 0.17 0.03 -0.03 -0.49 0.02 -0.01 -0.19 4 5 6 A A A Frequencies -- 544.9011 601.0973 721.5772 Red. masses -- 3.6927 5.9212 1.2073 Frc consts -- 0.6460 1.2605 0.3704 IR Inten -- 4.0239 0.1194 56.9694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.14 -0.02 -0.22 -0.02 0.00 -0.05 0.04 0.03 2 6 0.15 0.14 -0.02 -0.22 0.02 0.00 0.05 0.04 0.03 3 6 0.11 0.05 0.03 0.01 0.37 -0.01 0.03 -0.01 0.02 4 6 0.18 -0.17 -0.05 0.19 0.04 -0.03 0.02 -0.03 0.04 5 6 -0.18 -0.17 -0.05 0.19 -0.04 0.03 -0.02 -0.03 0.04 6 6 -0.11 0.05 0.03 0.01 -0.37 0.01 -0.03 -0.01 0.02 7 1 -0.08 0.06 0.26 0.06 0.36 0.12 -0.07 -0.04 -0.40 8 1 0.20 0.05 0.11 -0.08 -0.22 0.05 0.04 -0.02 -0.34 9 1 -0.20 0.05 0.11 -0.08 0.22 -0.05 -0.04 -0.02 -0.34 10 1 0.35 -0.30 0.04 0.20 -0.01 -0.02 -0.25 0.13 -0.09 11 1 0.12 -0.04 0.11 0.06 -0.15 -0.02 0.21 -0.10 -0.24 12 1 -0.12 -0.04 0.11 0.06 0.15 0.02 -0.21 -0.10 -0.24 13 1 -0.35 -0.30 0.04 0.20 0.01 0.02 0.25 0.13 -0.09 14 1 0.08 0.06 0.26 0.06 -0.36 -0.12 0.07 -0.04 -0.40 7 8 9 A A A Frequencies -- 828.3490 836.2063 967.6306 Red. masses -- 1.3561 1.2378 1.3778 Frc consts -- 0.5482 0.5099 0.7600 IR Inten -- 31.2621 0.2172 0.2261 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.03 0.05 -0.01 -0.01 -0.07 0.00 0.01 0.08 2 6 -0.04 -0.03 0.05 -0.01 0.01 0.07 0.00 0.01 0.08 3 6 0.00 0.04 0.06 0.00 0.02 0.05 -0.01 -0.01 -0.10 4 6 0.01 0.00 -0.08 0.01 0.00 0.05 0.01 -0.01 0.02 5 6 -0.01 0.00 -0.08 0.01 0.00 -0.05 -0.01 -0.01 0.02 6 6 0.00 0.04 0.06 0.00 -0.02 -0.05 0.01 -0.01 -0.10 7 1 0.03 0.02 -0.16 -0.05 -0.03 -0.62 0.02 0.04 0.50 8 1 -0.08 -0.07 -0.49 -0.02 -0.02 -0.16 -0.02 -0.04 -0.42 9 1 0.08 -0.07 -0.49 -0.02 0.02 0.16 0.02 -0.04 -0.42 10 1 0.19 -0.31 0.05 -0.20 0.00 -0.03 0.02 0.19 -0.02 11 1 -0.11 0.16 0.19 0.14 0.00 -0.11 0.00 -0.11 -0.06 12 1 0.11 0.16 0.19 0.14 0.00 0.11 0.00 -0.11 -0.06 13 1 -0.18 -0.31 0.05 -0.20 0.00 0.03 -0.02 0.19 -0.02 14 1 -0.03 0.02 -0.16 -0.05 0.03 0.62 -0.02 0.04 0.50 10 11 12 A A A Frequencies -- 973.4381 982.6473 1042.3879 Red. masses -- 4.2518 1.5341 2.1882 Frc consts -- 2.3738 0.8728 1.4008 IR Inten -- 0.9535 0.1623 0.1092 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 -0.12 0.00 -0.01 0.01 0.14 0.03 0.02 0.04 2 6 -0.21 -0.12 0.00 -0.01 -0.01 -0.14 0.03 -0.02 -0.04 3 6 0.00 0.23 -0.02 0.00 0.00 0.03 0.07 0.07 0.07 4 6 0.16 -0.10 0.04 0.02 -0.02 0.05 -0.13 0.13 -0.06 5 6 -0.16 -0.10 0.04 0.02 0.02 -0.05 -0.13 -0.13 0.06 6 6 0.00 0.23 -0.02 0.00 0.00 -0.03 0.07 -0.07 -0.07 7 1 0.08 0.21 -0.04 -0.04 -0.02 -0.15 0.38 0.05 -0.25 8 1 -0.17 -0.12 0.17 0.04 0.04 0.63 0.10 -0.11 0.10 9 1 0.17 -0.12 0.17 0.04 -0.04 -0.63 0.10 0.11 -0.10 10 1 -0.01 0.07 -0.06 -0.17 -0.01 -0.02 0.15 0.03 0.05 11 1 0.28 -0.27 -0.25 0.14 0.00 -0.09 -0.26 0.24 0.22 12 1 -0.28 -0.27 -0.25 0.14 0.00 0.09 -0.26 -0.24 -0.22 13 1 0.01 0.07 -0.06 -0.17 0.01 0.02 0.15 -0.03 -0.05 14 1 -0.08 0.21 -0.04 -0.04 0.02 0.15 0.38 -0.05 0.25 13 14 15 A A A Frequencies -- 1076.3486 1098.8979 1156.4989 Red. masses -- 1.9318 1.5018 2.2734 Frc consts -- 1.3186 1.0685 1.7915 IR Inten -- 1.0161 1.8405 0.0451 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.04 -0.05 -0.01 -0.01 0.12 -0.14 0.02 2 6 0.00 0.02 -0.04 0.05 -0.01 -0.01 0.12 0.14 -0.02 3 6 -0.03 -0.03 0.12 0.04 0.09 0.00 0.02 0.12 -0.02 4 6 0.05 -0.07 -0.14 -0.10 -0.02 0.01 -0.07 0.01 0.02 5 6 0.05 0.07 0.14 0.10 -0.02 0.01 -0.07 -0.01 -0.02 6 6 -0.03 0.03 -0.12 -0.04 0.09 0.00 0.02 -0.12 0.02 7 1 -0.30 -0.06 -0.25 0.11 0.08 -0.02 -0.56 0.12 0.06 8 1 -0.06 0.14 0.03 0.24 -0.38 0.01 0.07 0.23 -0.01 9 1 -0.06 -0.14 -0.03 -0.24 -0.38 0.01 0.07 -0.23 0.01 10 1 0.39 -0.05 0.01 -0.15 -0.11 0.00 -0.19 -0.05 -0.02 11 1 -0.25 -0.22 0.10 -0.32 -0.35 0.04 -0.11 0.02 0.05 12 1 -0.25 0.22 -0.10 0.32 -0.35 0.04 -0.11 -0.02 -0.05 13 1 0.39 0.05 -0.01 0.15 -0.11 0.00 -0.19 0.05 0.02 14 1 -0.30 0.06 0.25 -0.11 0.08 -0.02 -0.56 -0.12 -0.06 16 17 18 A A A Frequencies -- 1172.0827 1180.9912 1202.9652 Red. masses -- 1.1388 1.1527 1.0642 Frc consts -- 0.9218 0.9472 0.9073 IR Inten -- 3.2812 0.6160 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 2 6 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 0.00 3 6 0.00 -0.01 0.06 0.00 -0.01 -0.01 -0.02 0.00 0.00 4 6 0.01 0.00 -0.04 0.01 -0.02 -0.08 0.02 0.04 0.00 5 6 -0.01 0.00 -0.04 0.01 0.02 0.08 0.02 -0.04 0.00 6 6 0.00 -0.01 0.06 0.00 0.01 0.01 -0.02 0.00 0.00 7 1 -0.06 -0.02 -0.10 -0.12 -0.01 0.00 0.21 0.01 -0.01 8 1 -0.04 0.06 -0.03 0.03 -0.09 0.01 -0.30 0.59 -0.02 9 1 0.04 0.06 -0.03 0.03 0.09 -0.01 -0.30 -0.59 0.02 10 1 0.34 0.47 -0.01 -0.04 -0.44 -0.01 0.01 -0.04 0.01 11 1 -0.22 -0.30 0.01 0.23 0.47 0.05 0.08 0.11 0.00 12 1 0.22 -0.30 0.01 0.23 -0.47 -0.05 0.08 -0.11 0.00 13 1 -0.34 0.47 -0.01 -0.04 0.44 0.01 0.01 0.04 -0.01 14 1 0.06 -0.02 -0.10 -0.12 0.01 0.00 0.21 -0.01 0.01 19 20 21 A A A Frequencies -- 1222.9909 1246.3989 1345.3058 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9872 1.3754 IR Inten -- 0.1507 0.4620 0.1214 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.00 0.00 0.03 0.06 -0.01 2 6 0.01 0.01 0.00 -0.02 0.00 0.00 -0.03 0.06 -0.01 3 6 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 4 6 0.00 -0.01 0.01 0.00 0.04 0.02 -0.02 -0.04 0.00 5 6 0.00 -0.01 0.01 0.00 -0.04 -0.02 0.02 -0.04 0.00 6 6 -0.02 -0.01 0.00 0.00 0.02 -0.01 0.07 -0.02 0.01 7 1 0.58 0.00 -0.04 -0.26 -0.02 0.01 0.39 -0.01 -0.03 8 1 -0.15 0.33 -0.02 -0.01 -0.01 0.00 0.20 -0.38 0.02 9 1 0.15 0.33 -0.02 -0.01 0.01 0.00 -0.20 -0.38 0.02 10 1 -0.04 -0.08 0.00 0.30 0.43 0.05 0.19 0.18 0.03 11 1 -0.06 -0.15 -0.02 0.23 0.31 -0.03 0.18 0.21 -0.04 12 1 0.06 -0.15 -0.02 0.23 -0.31 0.03 -0.18 0.21 -0.04 13 1 0.04 -0.08 0.00 0.30 -0.43 -0.05 -0.19 0.18 0.03 14 1 -0.58 0.00 -0.04 -0.26 0.02 -0.01 -0.39 -0.01 -0.03 22 23 24 A A A Frequencies -- 1383.2637 1389.6883 1427.9399 Red. masses -- 1.1227 1.1473 2.8383 Frc consts -- 1.2656 1.3055 3.4098 IR Inten -- 0.2488 2.7018 0.0538 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.02 0.07 -0.01 2 6 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.07 0.01 3 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.07 0.00 4 6 -0.05 0.05 0.02 0.07 0.00 -0.02 0.07 0.26 0.01 5 6 0.05 0.05 0.02 0.07 0.00 0.02 0.07 -0.26 -0.01 6 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.07 0.00 7 1 -0.05 -0.01 0.01 -0.08 -0.02 0.01 -0.44 -0.07 0.04 8 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.02 0.01 9 1 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.02 -0.01 10 1 0.37 -0.27 0.18 -0.37 0.25 -0.18 -0.08 -0.34 0.05 11 1 0.20 -0.21 -0.41 -0.23 0.18 0.42 -0.13 -0.25 -0.10 12 1 -0.20 -0.21 -0.41 -0.23 -0.18 -0.42 -0.13 0.25 0.10 13 1 -0.37 -0.27 0.18 -0.37 -0.25 0.18 -0.08 0.34 -0.05 14 1 0.05 -0.01 0.01 -0.08 0.02 -0.01 -0.44 0.07 -0.04 25 26 27 A A A Frequencies -- 1456.5567 1495.1111 1845.0398 Red. masses -- 2.4868 4.2680 9.7812 Frc consts -- 3.1085 5.6212 19.6179 IR Inten -- 2.4456 0.9900 2.5590 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.06 0.00 -0.03 0.27 -0.02 0.31 0.34 -0.01 2 6 -0.04 0.06 0.00 -0.03 -0.27 0.02 0.31 -0.34 0.01 3 6 -0.09 -0.09 0.01 0.21 0.07 -0.02 -0.39 0.17 0.02 4 6 0.18 0.12 -0.01 -0.12 -0.10 0.01 0.05 0.01 -0.01 5 6 -0.18 0.12 -0.01 -0.12 0.10 -0.01 0.05 -0.01 0.01 6 6 0.09 -0.09 0.01 0.21 -0.07 0.02 -0.39 -0.17 -0.02 7 1 0.07 -0.07 0.01 -0.41 0.03 0.03 0.01 0.18 -0.02 8 1 0.12 -0.27 0.02 -0.30 0.29 -0.02 0.18 -0.01 -0.01 9 1 -0.12 -0.27 0.02 -0.30 -0.29 0.02 0.18 0.01 0.01 10 1 -0.20 -0.27 -0.04 0.02 -0.03 0.03 0.07 0.06 0.03 11 1 -0.21 -0.41 0.00 -0.02 -0.07 -0.07 0.10 0.11 -0.04 12 1 0.21 -0.41 0.00 -0.02 0.07 0.07 0.10 -0.11 0.04 13 1 0.20 -0.27 -0.04 0.02 0.03 -0.03 0.07 -0.06 -0.03 14 1 -0.07 -0.07 0.01 -0.41 -0.03 -0.03 0.01 -0.18 0.02 28 29 30 A A A Frequencies -- 1856.2075 2984.9118 3006.8898 Red. masses -- 9.0675 1.0849 1.0933 Frc consts -- 18.4074 5.6949 5.8238 IR Inten -- 2.8598 0.0002 2.4694 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.07 -0.01 0.01 -0.01 0.01 -0.06 0.01 -0.01 0.06 5 6 0.07 -0.01 0.01 -0.01 -0.01 0.06 -0.01 -0.01 0.06 6 6 -0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.08 -0.19 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.09 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.09 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.05 -0.03 -0.02 -0.19 0.10 0.53 0.18 -0.10 -0.52 11 1 -0.08 -0.05 0.05 0.29 -0.18 0.23 -0.30 0.20 -0.24 12 1 0.08 -0.05 0.05 0.29 0.18 -0.23 0.30 0.20 -0.24 13 1 0.05 -0.03 -0.02 -0.19 -0.10 -0.53 -0.18 -0.10 -0.52 14 1 0.08 -0.19 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 31 32 33 A A A Frequencies -- 3074.8748 3075.9647 3178.4866 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8389 5.8599 6.4042 IR Inten -- 2.9440 0.8751 30.2655 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 4 6 -0.04 0.02 0.00 0.04 -0.03 -0.01 0.00 0.00 0.00 5 6 -0.04 -0.02 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 7 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.59 -0.04 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.34 -0.17 0.04 9 1 0.01 0.00 0.00 0.01 0.00 0.00 0.34 -0.17 0.04 10 1 0.11 -0.06 -0.39 -0.12 0.06 0.42 0.00 0.00 0.00 11 1 0.38 -0.25 0.35 -0.37 0.24 -0.34 -0.01 0.00 0.00 12 1 0.38 0.25 -0.35 0.37 0.24 -0.34 0.01 0.00 0.00 13 1 0.11 0.06 0.40 0.12 0.06 0.42 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.59 -0.04 34 35 36 A A A Frequencies -- 3179.7668 3189.5185 3198.1625 Red. masses -- 1.0749 1.0811 1.0882 Frc consts -- 6.4031 6.4798 6.5581 IR Inten -- 22.4800 20.0790 27.4700 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 2 6 0.02 0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 3 6 0.00 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 7 1 -0.01 0.63 -0.05 -0.01 0.38 -0.03 -0.01 0.31 -0.02 8 1 -0.28 -0.15 0.03 0.53 0.27 -0.06 0.56 0.29 -0.06 9 1 -0.28 0.15 -0.03 -0.53 0.27 -0.06 0.56 -0.29 0.06 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 12 1 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.01 -0.63 0.05 0.01 0.38 -0.03 -0.01 -0.31 0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.48630 358.35083 679.57609 X 1.00000 -0.00006 -0.00001 Y 0.00006 1.00000 -0.00089 Z 0.00001 0.00089 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24712 0.24170 0.12745 Rotational constants (GHZ): 5.14925 5.03624 2.65569 Zero-point vibrational energy 327637.4 (Joules/Mol) 78.30723 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 142.88 398.26 658.24 783.99 864.84 (Kelvin) 1038.19 1191.81 1203.11 1392.20 1400.56 1413.81 1499.76 1548.62 1581.07 1663.94 1686.36 1699.18 1730.80 1759.61 1793.29 1935.59 1990.21 1999.45 2054.48 2095.66 2151.13 2654.60 2670.67 4294.62 4326.24 4424.05 4425.62 4573.13 4574.97 4589.00 4601.44 Zero-point correction= 0.124791 (Hartree/Particle) Thermal correction to Energy= 0.130015 Thermal correction to Enthalpy= 0.130959 Thermal correction to Gibbs Free Energy= 0.096118 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157727 Sum of electronic and thermal Enthalpies= 0.158671 Sum of electronic and thermal Free Energies= 0.123829 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.586 19.169 73.330 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.948 Vibrational 79.808 13.208 8.326 Vibration 1 0.604 1.950 3.468 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.615048D-44 -44.211091 -101.799799 Total V=0 0.154326D+14 13.188438 30.367502 Vib (Bot) 0.208860D-56 -56.680146 -130.510859 Vib (Bot) 1 0.206689D+01 0.315318 0.726046 Vib (Bot) 2 0.695748D+00 -0.157548 -0.362768 Vib (Bot) 3 0.372547D+00 -0.428819 -0.987392 Vib (Bot) 4 0.289410D+00 -0.538487 -1.239912 Vib (Bot) 5 0.248132D+00 -0.605318 -1.393796 Vib (V=0) 0.524063D+01 0.719384 1.656442 Vib (V=0) 1 0.262651D+01 0.419379 0.965656 Vib (V=0) 2 0.135678D+01 0.132508 0.305111 Vib (V=0) 3 0.112353D+01 0.050585 0.116477 Vib (V=0) 4 0.107772D+01 0.032505 0.074846 Vib (V=0) 5 0.105818D+01 0.024561 0.056554 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104582D+06 5.019455 11.557723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000081770 0.000001958 0.000007528 2 6 0.000060697 0.000032798 -0.000053539 3 6 0.000026378 0.000007081 0.000044832 4 6 0.000037884 -0.000009353 -0.000021300 5 6 -0.000042710 -0.000022484 -0.000005826 6 6 -0.000000837 0.000012822 0.000039289 7 1 -0.000001289 0.000002694 -0.000009578 8 1 0.000017351 -0.000007466 0.000003900 9 1 -0.000010612 -0.000010938 0.000014647 10 1 0.000004962 -0.000002742 -0.000001505 11 1 0.000008496 -0.000001764 -0.000001373 12 1 -0.000008440 -0.000002910 -0.000000949 13 1 -0.000005404 -0.000002799 -0.000001520 14 1 -0.000004708 0.000003106 -0.000014605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081770 RMS 0.000024189 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101418 RMS 0.000015680 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. ITU= 0 Eigenvalues --- 0.00063 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03877 0.03982 0.04101 Eigenvalues --- 0.04376 0.08616 0.08799 0.08939 0.10583 Eigenvalues --- 0.11124 0.11386 0.11610 0.11655 0.17005 Eigenvalues --- 0.17826 0.18754 0.31564 0.31685 0.32069 Eigenvalues --- 0.33177 0.35416 0.35656 0.36377 0.36816 Eigenvalues --- 0.40689 0.44330 0.46922 0.50541 0.72849 Eigenvalues --- 0.79642 Angle between quadratic step and forces= 75.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023583 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73892 0.00010 0.00000 0.00019 0.00019 2.73911 R2 2.53747 0.00000 0.00000 0.00000 0.00000 2.53747 R3 2.07820 0.00001 0.00000 0.00002 0.00002 2.07821 R4 2.53746 0.00001 0.00000 0.00001 0.00001 2.53747 R5 2.07820 0.00001 0.00000 0.00002 0.00002 2.07821 R6 2.80314 -0.00002 0.00000 -0.00005 -0.00005 2.80309 R7 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R8 2.87329 0.00006 0.00000 0.00012 0.00012 2.87341 R9 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R10 2.12298 0.00000 0.00000 0.00000 0.00000 2.12297 R11 2.80315 -0.00002 0.00000 -0.00006 -0.00006 2.80309 R12 2.12298 0.00000 0.00000 -0.00001 -0.00001 2.12297 R13 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R14 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 A1 2.10346 0.00000 0.00000 -0.00002 -0.00002 2.10345 A2 2.05044 0.00001 0.00000 0.00006 0.00006 2.05051 A3 2.12928 -0.00001 0.00000 -0.00005 -0.00005 2.12923 A4 2.10346 0.00000 0.00000 -0.00001 -0.00001 2.10345 A5 2.05045 0.00001 0.00000 0.00006 0.00006 2.05051 A6 2.12928 -0.00001 0.00000 -0.00005 -0.00005 2.12923 A7 2.13838 -0.00001 0.00000 -0.00004 -0.00004 2.13834 A8 2.12340 0.00000 0.00000 -0.00002 -0.00002 2.12339 A9 2.02087 0.00001 0.00000 0.00006 0.00006 2.02094 A10 2.00051 0.00001 0.00000 -0.00002 -0.00002 2.00049 A11 1.87919 0.00000 0.00000 -0.00002 -0.00002 1.87918 A12 1.90863 -0.00001 0.00000 -0.00001 -0.00001 1.90862 A13 1.90856 0.00000 0.00000 0.00000 0.00000 1.90856 A14 1.90000 0.00001 0.00000 0.00004 0.00004 1.90004 A15 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 A16 2.00052 0.00001 0.00000 -0.00003 -0.00003 2.00049 A17 1.90000 0.00001 0.00000 0.00004 0.00004 1.90004 A18 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A19 1.90864 -0.00001 0.00000 -0.00001 -0.00001 1.90862 A20 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A21 1.86201 0.00000 0.00000 0.00001 0.00001 1.86201 A22 2.13840 -0.00001 0.00000 -0.00006 -0.00006 2.13834 A23 2.12340 0.00000 0.00000 -0.00002 -0.00002 2.12339 A24 2.02087 0.00001 0.00000 0.00006 0.00006 2.02094 D1 0.12897 0.00000 0.00000 0.00038 0.00038 0.12935 D2 -3.01132 -0.00001 0.00000 -0.00005 -0.00005 -3.01137 D3 -3.01205 0.00001 0.00000 0.00068 0.00068 -3.01137 D4 0.13085 0.00000 0.00000 0.00025 0.00025 0.13110 D5 0.02889 0.00000 0.00000 0.00006 0.00006 0.02894 D6 3.13463 0.00000 0.00000 -0.00032 -0.00032 3.13432 D7 -3.11331 0.00000 0.00000 -0.00025 -0.00025 -3.11357 D8 -0.00756 -0.00001 0.00000 -0.00063 -0.00063 -0.00819 D9 0.02932 -0.00001 0.00000 -0.00038 -0.00038 0.02894 D10 3.13433 0.00000 0.00000 -0.00001 -0.00001 3.13432 D11 -3.11363 0.00000 0.00000 0.00007 0.00007 -3.11357 D12 -0.00863 0.00001 0.00000 0.00044 0.00044 -0.00819 D13 -0.31470 0.00001 0.00000 -0.00001 -0.00001 -0.31471 D14 1.81300 0.00001 0.00000 -0.00003 -0.00003 1.81297 D15 -2.45346 0.00000 0.00000 -0.00004 -0.00004 -2.45350 D16 2.86148 0.00000 0.00000 -0.00036 -0.00036 2.86112 D17 -1.29400 0.00000 0.00000 -0.00039 -0.00039 -1.29439 D18 0.72272 -0.00001 0.00000 -0.00040 -0.00040 0.72233 D19 0.43456 0.00000 0.00000 0.00042 0.00042 0.43498 D20 2.57800 0.00000 0.00000 0.00041 0.00041 2.57841 D21 -1.67705 0.00000 0.00000 0.00045 0.00045 -1.67660 D22 -1.67706 0.00000 0.00000 0.00045 0.00045 -1.67660 D23 0.46638 0.00000 0.00000 0.00045 0.00045 0.46683 D24 2.49451 0.00000 0.00000 0.00048 0.00048 2.49500 D25 2.57799 0.00000 0.00000 0.00042 0.00042 2.57841 D26 -1.56176 0.00000 0.00000 0.00042 0.00042 -1.56134 D27 0.46638 0.00000 0.00000 0.00045 0.00045 0.46683 D28 -0.31428 0.00000 0.00000 -0.00043 -0.00043 -0.31471 D29 2.86120 0.00001 0.00000 -0.00008 -0.00008 2.86112 D30 -2.45305 -0.00001 0.00000 -0.00045 -0.00045 -2.45350 D31 0.72243 0.00000 0.00000 -0.00010 -0.00010 0.72233 D32 1.81341 0.00000 0.00000 -0.00045 -0.00045 1.81297 D33 -1.29430 0.00001 0.00000 -0.00009 -0.00009 -1.29439 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-3.600319D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4494 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4834 -DE/DX = 0.0 ! ! R7 R(3,7) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0001 ! ! R9 R(4,10) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,11) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4834 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5195 -DE/DX = 0.0 ! ! A2 A(2,1,9) 117.4817 -DE/DX = 0.0 ! ! A3 A(6,1,9) 121.9987 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5192 -DE/DX = 0.0 ! ! A5 A(1,2,8) 117.4819 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.9989 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.52 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.662 -DE/DX = 0.0 ! ! A9 A(4,3,7) 115.7874 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6209 -DE/DX = 0.0 ! ! A11 A(3,4,10) 107.6699 -DE/DX = 0.0 ! ! A12 A(3,4,11) 109.3567 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.3525 -DE/DX = 0.0 ! ! A14 A(5,4,11) 108.8617 -DE/DX = 0.0 ! ! A15 A(10,4,11) 106.6853 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6214 -DE/DX = 0.0 ! ! A17 A(4,5,12) 108.8618 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.3521 -DE/DX = 0.0 ! ! A19 A(6,5,12) 109.3568 -DE/DX = 0.0 ! ! A20 A(6,5,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(12,5,13) 106.6851 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.521 -DE/DX = 0.0 ! ! A23 A(1,6,14) 121.6621 -DE/DX = 0.0 ! ! A24 A(5,6,14) 115.7875 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.3895 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -172.5357 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -172.5775 -DE/DX = 0.0 ! ! D4 D(9,1,2,8) 7.4973 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6551 -DE/DX = 0.0 ! ! D6 D(2,1,6,14) 179.6013 -DE/DX = 0.0 ! ! D7 D(9,1,6,5) -178.3795 -DE/DX = 0.0 ! ! D8 D(9,1,6,14) -0.4332 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6802 -DE/DX = 0.0 ! ! D10 D(1,2,3,7) 179.5837 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -178.3981 -DE/DX = 0.0 ! ! D12 D(8,2,3,7) -0.4946 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0309 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 103.8772 -DE/DX = 0.0 ! ! D15 D(2,3,4,11) -140.5729 -DE/DX = 0.0 ! ! D16 D(7,3,4,5) 163.9509 -DE/DX = 0.0 ! ! D17 D(7,3,4,10) -74.141 -DE/DX = 0.0 ! ! D18 D(7,3,4,11) 41.4089 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.8986 -DE/DX = 0.0 ! ! D20 D(3,4,5,12) 147.7086 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -96.088 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -96.0883 -DE/DX = 0.0 ! ! D23 D(10,4,5,12) 26.7217 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 142.9251 -DE/DX = 0.0 ! ! D25 D(11,4,5,6) 147.7079 -DE/DX = 0.0 ! ! D26 D(11,4,5,12) -89.4821 -DE/DX = 0.0 ! ! D27 D(11,4,5,13) 26.7213 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0068 -DE/DX = 0.0 ! ! D29 D(4,5,6,14) 163.9345 -DE/DX = 0.0 ! ! D30 D(12,5,6,1) -140.5494 -DE/DX = 0.0 ! ! D31 D(12,5,6,14) 41.3919 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 103.901 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Dec 16 16:31:39 2015.