Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6760. 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 22-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.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 -3.76719 6.41114 -1.47004 C -4.36774 4.09333 -0.43745 C -5.49413 4.92933 -0.58824 C -5.20836 6.18494 -1.11157 H -3.49827 7.39326 -1.88509 H -4.63633 3.11088 -0.02279 H -6.52736 4.73256 -0.26701 H -5.97269 6.96985 -1.20558 C -2.46995 5.96731 -0.88813 H -1.71739 6.42854 -0.2833 H -2.10593 5.85745 -1.88828 C -2.92338 4.61656 -0.3587 H -2.30339 4.45672 0.4986 H -2.69367 3.88619 -1.10615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.5022 estimate D2E/DX2 ! ! R2 R(1,5) 1.0996 estimate D2E/DX2 ! ! R3 R(1,9) 1.4894 estimate D2E/DX2 ! ! R4 R(2,3) 1.4108 estimate D2E/DX2 ! ! R5 R(2,6) 1.0997 estimate D2E/DX2 ! ! R6 R(2,12) 1.5382 estimate D2E/DX2 ! ! R7 R(3,4) 1.39 estimate D2E/DX2 ! ! R8 R(3,7) 1.0998 estimate D2E/DX2 ! ! R9 R(4,8) 1.0996 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.52 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(4,1,5) 117.3345 estimate D2E/DX2 ! ! A2 A(4,1,9) 134.224 estimate D2E/DX2 ! ! A3 A(5,1,9) 101.5725 estimate D2E/DX2 ! ! A4 A(3,2,6) 112.0059 estimate D2E/DX2 ! ! A5 A(3,2,12) 123.6135 estimate D2E/DX2 ! ! A6 A(6,2,12) 120.9255 estimate D2E/DX2 ! ! A7 A(2,3,4) 114.2914 estimate D2E/DX2 ! ! A8 A(2,3,7) 127.7963 estimate D2E/DX2 ! ! A9 A(4,3,7) 117.6938 estimate D2E/DX2 ! ! A10 A(1,4,3) 115.0303 estimate D2E/DX2 ! ! A11 A(1,4,8) 122.6137 estimate D2E/DX2 ! ! A12 A(3,4,8) 122.2815 estimate D2E/DX2 ! ! A13 A(1,9,10) 134.8268 estimate D2E/DX2 ! ! A14 A(1,9,11) 87.8058 estimate D2E/DX2 ! ! A15 A(1,9,12) 98.11 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 113.3275 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.622 estimate D2E/DX2 ! ! A19 A(2,12,9) 124.3707 estimate D2E/DX2 ! ! A20 A(2,12,13) 122.2942 estimate D2E/DX2 ! ! A21 A(2,12,14) 86.195 estimate D2E/DX2 ! ! A22 A(9,12,13) 103.826 estimate D2E/DX2 ! ! A23 A(9,12,14) 107.4119 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,4,3) -179.8417 estimate D2E/DX2 ! ! D2 D(5,1,4,8) -2.9167 estimate D2E/DX2 ! ! D3 D(9,1,4,3) -34.936 estimate D2E/DX2 ! ! D4 D(9,1,4,8) 141.9891 estimate D2E/DX2 ! ! D5 D(4,1,9,10) -102.8559 estimate D2E/DX2 ! ! D6 D(4,1,9,11) 141.5338 estimate D2E/DX2 ! ! D7 D(4,1,9,12) 32.0224 estimate D2E/DX2 ! ! D8 D(5,1,9,10) 45.7229 estimate D2E/DX2 ! ! D9 D(5,1,9,11) -69.8874 estimate D2E/DX2 ! ! D10 D(5,1,9,12) -179.3988 estimate D2E/DX2 ! ! D11 D(6,2,3,4) -179.9181 estimate D2E/DX2 ! ! D12 D(6,2,3,7) 5.6302 estimate D2E/DX2 ! ! D13 D(12,2,3,4) 20.974 estimate D2E/DX2 ! ! D14 D(12,2,3,7) -153.4777 estimate D2E/DX2 ! ! D15 D(3,2,12,9) -21.8126 estimate D2E/DX2 ! ! D16 D(3,2,12,13) 118.9735 estimate D2E/DX2 ! ! D17 D(3,2,12,14) -130.3454 estimate D2E/DX2 ! ! D18 D(6,2,12,9) -179.1427 estimate D2E/DX2 ! ! D19 D(6,2,12,13) -38.3566 estimate D2E/DX2 ! ! D20 D(6,2,12,14) 72.3245 estimate D2E/DX2 ! ! D21 D(2,3,4,1) 2.1647 estimate D2E/DX2 ! ! D22 D(2,3,4,8) -174.7716 estimate D2E/DX2 ! ! D23 D(7,3,4,1) 177.2149 estimate D2E/DX2 ! ! D24 D(7,3,4,8) 0.2785 estimate D2E/DX2 ! ! D25 D(1,9,12,2) -2.9145 estimate D2E/DX2 ! ! D26 D(1,9,12,13) -149.5221 estimate D2E/DX2 ! ! D27 D(1,9,12,14) 94.5688 estimate D2E/DX2 ! ! D28 D(10,9,12,2) 143.9027 estimate D2E/DX2 ! ! D29 D(10,9,12,13) -2.7049 estimate D2E/DX2 ! ! D30 D(10,9,12,14) -118.614 estimate D2E/DX2 ! ! D31 D(11,9,12,2) -93.4729 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 119.9195 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 4.0104 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 -3.767193 6.411141 -1.470042 2 6 0 -4.367743 4.093334 -0.437445 3 6 0 -5.494127 4.929331 -0.588242 4 6 0 -5.208358 6.184943 -1.111573 5 1 0 -3.498268 7.393261 -1.885088 6 1 0 -4.636329 3.110880 -0.022787 7 1 0 -6.527358 4.732560 -0.267012 8 1 0 -5.972694 6.969853 -1.205578 9 6 0 -2.469954 5.967312 -0.888125 10 1 0 -1.717387 6.428542 -0.283304 11 1 0 -2.105927 5.857448 -1.888282 12 6 0 -2.923377 4.616564 -0.358703 13 1 0 -2.303394 4.456723 0.498601 14 1 0 -2.693667 3.886188 -1.106155 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.607517 0.000000 3 C 2.440417 1.410805 0.000000 4 C 1.502206 2.352851 1.390000 0.000000 5 H 1.099610 3.706908 3.425815 2.232211 0.000000 6 H 3.706975 1.099680 2.088617 3.310972 4.806468 7 H 3.447235 2.258671 1.099761 2.135991 4.344293 8 H 2.290488 3.382344 2.184916 1.099604 2.600729 9 C 1.489442 2.704904 3.211379 2.756111 2.021062 10 H 2.368619 3.535724 4.074848 3.596144 2.582234 11 H 1.800363 3.214473 3.745852 3.214904 2.073004 12 C 2.273237 1.538233 2.599859 2.871892 3.220310 13 H 3.136561 2.295598 3.403728 3.744092 3.966479 14 H 2.767718 1.814555 3.032978 3.407048 3.681532 6 7 8 9 10 6 H 0.000000 7 H 2.503095 0.000000 8 H 4.251651 2.488782 0.000000 9 C 3.687979 4.286364 3.657191 0.000000 10 H 4.426621 5.100240 4.387624 1.070000 0.000000 11 H 4.174523 4.841792 4.081105 1.070000 1.747303 12 C 2.305239 3.607013 3.943792 1.520000 2.177926 13 H 2.743306 4.301643 4.762752 2.057336 2.200648 14 H 2.355572 4.014685 4.502320 2.104439 2.844956 11 12 13 14 11 H 0.000000 12 C 2.132518 0.000000 13 H 2.774570 1.070000 0.000000 14 H 2.200689 1.070000 1.747303 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 0.420413 -1.168240 0.205673 2 6 0 -0.628862 1.218364 0.157848 3 6 0 -1.582177 0.201190 -0.058763 4 6 0 -1.054501 -1.084731 -0.066865 5 1 0 0.878083 -2.168081 0.205599 6 1 0 -1.086238 2.218416 0.158418 7 1 0 -2.648948 0.317437 -0.299511 8 1 0 -1.663699 -1.968008 -0.307340 9 6 0 1.588377 -0.304981 -0.124605 10 1 0 2.378191 -0.347799 -0.845202 11 1 0 1.978168 -0.531801 0.845712 12 6 0 0.878885 1.038785 -0.088348 13 1 0 1.416638 1.631120 -0.798884 14 1 0 1.014997 1.446388 0.891567 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8717009 4.2618334 2.5781449 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 131.2560160746 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) = 0.171564146859 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0086 ********************************************************************** 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 -- -1.40436 -1.19604 -1.09794 -0.86791 -0.83621 Alpha occ. eigenvalues -- -0.63756 -0.61626 -0.59104 -0.52418 -0.51680 Alpha occ. eigenvalues -- -0.47385 -0.47009 -0.43074 -0.40468 -0.39308 Alpha occ. eigenvalues -- -0.28970 Alpha virt. eigenvalues -- -0.01011 0.06779 0.11777 0.14082 0.14509 Alpha virt. eigenvalues -- 0.16023 0.16317 0.16775 0.17468 0.17671 Alpha virt. eigenvalues -- 0.18344 0.18747 0.19866 0.20563 0.21292 Alpha virt. eigenvalues -- 0.22069 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169540 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.138921 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.161460 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.127501 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.920210 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878293 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861422 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857916 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.138184 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867330 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.918398 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140783 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 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.895461 0.000000 14 H 0.000000 0.924582 Mulliken charges: 1 1 C -0.169540 2 C -0.138921 3 C -0.161460 4 C -0.127501 5 H 0.079790 6 H 0.121707 7 H 0.138578 8 H 0.142084 9 C -0.138184 10 H 0.132670 11 H 0.081602 12 C -0.140783 13 H 0.104539 14 H 0.075418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.089750 2 C -0.017214 3 C -0.022882 4 C 0.014582 9 C 0.076089 12 C 0.039175 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4247 Y= 0.3020 Z= -0.4302 Tot= 0.6758 N-N= 1.312560160746D+02 E-N=-2.206027032597D+02 KE=-2.006531640694D+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 -0.122929005 0.085094331 0.061285980 2 6 -0.050272269 0.059467423 0.057148273 3 6 0.056275197 -0.048197194 0.016070844 4 6 0.143392627 0.046250988 -0.037836462 5 1 -0.018253633 0.007816794 -0.015338235 6 1 0.015933419 -0.004967179 -0.004506589 7 1 0.004047041 -0.013037141 -0.007026512 8 1 0.007375152 -0.004062054 -0.013015118 9 6 -0.090790731 -0.063375461 -0.021469836 10 1 -0.000703830 0.028876603 0.019397280 11 1 0.048505701 -0.015444263 -0.037924349 12 6 -0.028625589 -0.030079923 -0.020971041 13 1 -0.001866396 -0.015474377 0.038107965 14 1 0.037912315 -0.032868546 -0.033922201 ------------------------------------------------------------------- Cartesian Forces: Max 0.143392627 RMS 0.046856171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.148282070 RMS 0.028260584 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 --- 0.00470 0.00956 0.01021 0.01263 0.01517 Eigenvalues --- 0.01691 0.02080 0.02446 0.03597 0.05413 Eigenvalues --- 0.05908 0.08196 0.09181 0.10778 0.13632 Eigenvalues --- 0.14659 0.15079 0.15916 0.15977 0.19693 Eigenvalues --- 0.21689 0.22141 0.27752 0.29831 0.31215 Eigenvalues --- 0.32714 0.33709 0.33718 0.33725 0.33726 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.42459 Eigenvalues --- 0.46059 RFO step: Lambda=-1.45081226D-01 EMin= 4.69504989D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.542 Iteration 1 RMS(Cart)= 0.05451154 RMS(Int)= 0.00158093 Iteration 2 RMS(Cart)= 0.00128909 RMS(Int)= 0.00083143 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.00083143 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083143 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83876 -0.14828 0.00000 -0.17165 -0.17127 2.66749 R2 2.07796 0.00831 0.00000 0.00933 0.00933 2.08729 R3 2.81464 0.01200 0.00000 0.01473 0.01466 2.82930 R4 2.66604 -0.05439 0.00000 -0.05094 -0.05115 2.61489 R5 2.07809 -0.00115 0.00000 -0.00130 -0.00130 2.07680 R6 2.90684 -0.04360 0.00000 -0.05577 -0.05586 2.85098 R7 2.62672 0.05485 0.00000 0.04801 0.04816 2.67488 R8 2.07825 -0.00352 0.00000 -0.00396 -0.00396 2.07429 R9 2.07795 -0.00691 0.00000 -0.00776 -0.00776 2.07019 R10 2.02201 0.02292 0.00000 0.02399 0.02399 2.04600 R11 2.02201 0.05354 0.00000 0.05605 0.05605 2.07805 R12 2.87238 0.02766 0.00000 0.03332 0.03318 2.90556 R13 2.02201 0.03176 0.00000 0.03325 0.03325 2.05526 R14 2.02201 0.05427 0.00000 0.05682 0.05682 2.07882 A1 2.04787 -0.00373 0.00000 -0.00752 -0.00736 2.04051 A2 2.34265 -0.03606 0.00000 -0.05331 -0.05398 2.28867 A3 1.77277 0.04231 0.00000 0.07587 0.07644 1.84922 A4 1.95487 0.02186 0.00000 0.03624 0.03608 1.99096 A5 2.15746 -0.01266 0.00000 -0.01337 -0.01266 2.14480 A6 2.11055 -0.00856 0.00000 -0.01636 -0.01680 2.09375 A7 1.99476 0.02723 0.00000 0.04218 0.04244 2.03720 A8 2.23047 -0.02485 0.00000 -0.04020 -0.04032 2.19015 A9 2.05414 -0.00220 0.00000 -0.00136 -0.00150 2.05264 A10 2.00766 0.00878 0.00000 0.01637 0.01718 2.02484 A11 2.14001 -0.01124 0.00000 -0.02058 -0.02107 2.11894 A12 2.13422 0.00286 0.00000 0.00510 0.00461 2.13883 A13 2.35317 -0.04122 0.00000 -0.08209 -0.08266 2.27051 A14 1.53250 0.01399 0.00000 0.04918 0.04973 1.58223 A15 1.71234 0.04926 0.00000 0.07984 0.07999 1.79233 A16 1.91063 0.00067 0.00000 -0.00648 -0.00581 1.90482 A17 1.97794 -0.01429 0.00000 -0.02120 -0.02027 1.95767 A18 1.91326 -0.00130 0.00000 -0.00207 -0.00542 1.90785 A19 2.17068 -0.03448 0.00000 -0.05202 -0.05294 2.11774 A20 2.13444 -0.01563 0.00000 -0.03872 -0.03821 2.09623 A21 1.50439 0.03352 0.00000 0.06930 0.06966 1.57405 A22 1.81210 0.03499 0.00000 0.05283 0.05110 1.86320 A23 1.87469 -0.00803 0.00000 -0.00888 -0.00736 1.86733 A24 1.91063 -0.01000 0.00000 -0.01399 -0.01342 1.89722 D1 -3.13883 -0.00644 0.00000 -0.01403 -0.01322 3.13114 D2 -0.05091 0.00193 0.00000 0.00455 0.00468 -0.04623 D3 -0.60975 0.01539 0.00000 0.04901 0.04926 -0.56049 D4 2.47818 0.02376 0.00000 0.06760 0.06715 2.54533 D5 -1.79517 -0.01054 0.00000 -0.02362 -0.02282 -1.81799 D6 2.47023 -0.00880 0.00000 -0.03173 -0.02943 2.44080 D7 0.55890 -0.00991 0.00000 -0.03720 -0.03749 0.52140 D8 0.79801 0.00197 0.00000 0.01933 0.01948 0.81750 D9 -1.21977 0.00370 0.00000 0.01122 0.01287 -1.20689 D10 -3.13110 0.00260 0.00000 0.00575 0.00481 -3.12629 D11 -3.14016 -0.00019 0.00000 -0.00369 -0.00318 3.13984 D12 0.09827 -0.00273 0.00000 -0.01210 -0.01179 0.08648 D13 0.36607 -0.00099 0.00000 -0.02021 -0.02056 0.34551 D14 -2.67869 -0.00353 0.00000 -0.02862 -0.02916 -2.70785 D15 -0.38070 0.01033 0.00000 0.03713 0.03654 -0.34416 D16 2.07648 -0.00505 0.00000 -0.01407 -0.01207 2.06441 D17 -2.27496 0.00219 0.00000 0.00781 0.00872 -2.26624 D18 -3.12663 0.00362 0.00000 0.00884 0.00771 -3.11892 D19 -0.66945 -0.01175 0.00000 -0.04235 -0.04091 -0.71035 D20 1.26230 -0.00452 0.00000 -0.02048 -0.02011 1.24219 D21 0.03778 0.00992 0.00000 0.01426 0.01347 0.05125 D22 -3.05034 0.00206 0.00000 -0.00338 -0.00378 -3.05412 D23 3.09298 0.01062 0.00000 0.01912 0.01881 3.11179 D24 0.00486 0.00276 0.00000 0.00148 0.00155 0.00641 D25 -0.05087 -0.00094 0.00000 -0.00529 -0.00424 -0.05511 D26 -2.60965 0.02367 0.00000 0.06076 0.06211 -2.54754 D27 1.65054 0.02202 0.00000 0.05564 0.05634 1.70687 D28 2.51158 -0.02328 0.00000 -0.06152 -0.06094 2.45064 D29 -0.04721 0.00132 0.00000 0.00454 0.00542 -0.04179 D30 -2.07021 -0.00032 0.00000 -0.00058 -0.00036 -2.07056 D31 -1.63141 -0.03338 0.00000 -0.08627 -0.08597 -1.71738 D32 2.09299 -0.00877 0.00000 -0.02022 -0.01961 2.07338 D33 0.06999 -0.01041 0.00000 -0.02534 -0.02539 0.04461 Item Value Threshold Converged? Maximum Force 0.148282 0.000450 NO RMS Force 0.028261 0.000300 NO Maximum Displacement 0.160537 0.001800 NO RMS Displacement 0.054491 0.001200 NO Predicted change in Energy=-6.632374D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.810442 6.462132 -1.480683 2 6 0 -4.358188 4.086711 -0.421773 3 6 0 -5.434080 4.941088 -0.586782 4 6 0 -5.153459 6.222753 -1.117990 5 1 0 -3.576759 7.454191 -1.906400 6 1 0 -4.624881 3.105260 -0.005338 7 1 0 -6.464727 4.736556 -0.269281 8 1 0 -5.918064 7.001446 -1.213533 9 6 0 -2.527885 5.950039 -0.902389 10 1 0 -1.802339 6.444250 -0.268696 11 1 0 -2.105297 5.832869 -1.910823 12 6 0 -2.930609 4.570274 -0.356364 13 1 0 -2.338536 4.403015 0.540485 14 1 0 -2.640509 3.827497 -1.114169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.657808 0.000000 3 C 2.397672 1.383738 0.000000 4 C 1.411575 2.383243 1.415483 0.000000 5 H 1.104546 3.762269 3.392155 2.150353 0.000000 6 H 3.756134 1.098995 2.088814 3.352037 4.860637 7 H 3.389740 2.209764 1.097667 2.156040 4.290228 8 H 2.191871 3.399379 2.207290 1.095496 2.483294 9 C 1.497202 2.655746 3.092500 2.648489 2.090609 10 H 2.345572 3.480486 3.943376 3.464155 2.617369 11 H 1.867756 3.215876 3.691768 3.173623 2.189498 12 C 2.370090 1.508672 2.541252 2.872599 3.337229 13 H 3.239072 2.259421 3.338060 3.739756 4.102452 14 H 2.905922 1.870034 3.053238 3.471626 3.828460 6 7 8 9 10 6 H 0.000000 7 H 2.473019 0.000000 8 H 4.279290 2.513997 0.000000 9 C 3.646211 4.167983 3.563085 0.000000 10 H 4.380063 4.965287 4.259386 1.082695 0.000000 11 H 4.173611 4.785518 4.048329 1.099658 1.778244 12 C 2.267166 3.539099 3.945912 1.537557 2.189170 13 H 2.685045 4.218106 4.758302 2.123916 2.260292 14 H 2.385134 4.020555 4.563572 2.136052 2.874848 11 12 13 14 11 H 0.000000 12 C 2.166017 0.000000 13 H 2.847419 1.087596 0.000000 14 H 2.223202 1.100065 1.777720 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 0.356630 -1.231639 0.193357 2 6 0 -0.592705 1.250448 0.149197 3 6 0 -1.518639 0.242087 -0.052267 4 6 0 -1.023099 -1.083754 -0.065534 5 1 0 0.757168 -2.260999 0.196695 6 1 0 -1.023794 2.261364 0.149711 7 1 0 -2.582488 0.389801 -0.278714 8 1 0 -1.656399 -1.947340 -0.296320 9 6 0 1.518056 -0.339177 -0.116825 10 1 0 2.278072 -0.424864 -0.883157 11 1 0 1.966614 -0.561537 0.862256 12 6 0 0.886479 1.062200 -0.080302 13 1 0 1.402491 1.658259 -0.829509 14 1 0 1.098005 1.484323 0.913284 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5667606 4.5618083 2.6198485 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 131.4916043810 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.000603 -0.001377 0.011402 Ang= -1.32 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) = 0.106856250546 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0053 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 -0.055118060 0.071785405 0.057692064 2 6 -0.038231316 0.047865974 0.050378525 3 6 0.032568118 -0.028511822 0.012115018 4 6 0.085379462 0.018234596 -0.022902657 5 1 -0.008524148 0.002113158 -0.011525299 6 1 0.012056401 -0.005750339 -0.004458978 7 1 0.000577141 -0.009677512 -0.007289812 8 1 -0.001106458 -0.004189345 -0.010406865 9 6 -0.071378222 -0.061274821 -0.034176104 10 1 -0.005740319 0.022207793 0.012555246 11 1 0.034732637 -0.011501028 -0.014619812 12 6 -0.009564050 -0.017229649 -0.034566817 13 1 -0.005565538 -0.008259106 0.023248698 14 1 0.029914353 -0.015813304 -0.016043206 ------------------------------------------------------------------- Cartesian Forces: Max 0.085379462 RMS 0.032564455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077859252 RMS 0.017224316 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= -6.47D-02 DEPred=-6.63D-02 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 5.0454D-01 1.0614D+00 Trust test= 9.76D-01 RLast= 3.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00480 0.00956 0.01017 0.01226 0.01518 Eigenvalues --- 0.01700 0.02082 0.02694 0.03688 0.05576 Eigenvalues --- 0.06156 0.08090 0.09407 0.10342 0.13001 Eigenvalues --- 0.14841 0.15089 0.15926 0.16120 0.19427 Eigenvalues --- 0.21928 0.22292 0.27836 0.29489 0.31878 Eigenvalues --- 0.33671 0.33711 0.33717 0.33721 0.35773 Eigenvalues --- 0.37204 0.37230 0.37230 0.41853 0.42688 Eigenvalues --- 0.46396 RFO step: Lambda=-3.06429615D-02 EMin= 4.79879081D-03 Quartic linear search produced a step of 1.31148. Iteration 1 RMS(Cart)= 0.08167823 RMS(Int)= 0.01729138 Iteration 2 RMS(Cart)= 0.01350356 RMS(Int)= 0.00709248 Iteration 3 RMS(Cart)= 0.00028449 RMS(Int)= 0.00708821 Iteration 4 RMS(Cart)= 0.00000258 RMS(Int)= 0.00708821 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00708821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66749 -0.07786 -0.22461 0.05460 -0.16866 2.49883 R2 2.08729 0.00454 0.01223 -0.00164 0.01059 2.09788 R3 2.82930 -0.00330 0.01923 -0.05965 -0.03920 2.79010 R4 2.61489 -0.03439 -0.06708 -0.01731 -0.08654 2.52834 R5 2.07680 0.00052 -0.00170 0.00708 0.00538 2.08218 R6 2.85098 -0.02362 -0.07326 0.01047 -0.06342 2.78756 R7 2.67488 0.03235 0.06316 0.00600 0.06823 2.74311 R8 2.07429 -0.00085 -0.00519 0.00711 0.00192 2.07621 R9 2.07019 -0.00130 -0.01018 0.01612 0.00594 2.07613 R10 2.04600 0.01364 0.03146 0.00242 0.03389 2.07989 R11 2.07805 0.02798 0.07350 -0.01545 0.05806 2.13611 R12 2.90556 0.00398 0.04351 -0.08086 -0.03633 2.86923 R13 2.05526 0.01741 0.04361 -0.00475 0.03886 2.09412 R14 2.07882 0.02962 0.07451 -0.00884 0.06567 2.14450 A1 2.04051 0.00308 -0.00965 0.07656 0.06044 2.10095 A2 2.28867 -0.02556 -0.07080 -0.00938 -0.09160 2.19707 A3 1.84922 0.02621 0.10025 0.01342 0.10861 1.95782 A4 1.99096 0.01453 0.04732 0.03129 0.07468 2.06564 A5 2.14480 -0.00505 -0.01661 0.03479 0.01536 2.16016 A6 2.09375 -0.00803 -0.02204 -0.02168 -0.04918 2.04457 A7 2.03720 0.01360 0.05566 -0.01494 0.03695 2.07415 A8 2.19015 -0.01360 -0.05287 0.00968 -0.04220 2.14795 A9 2.05264 0.00018 -0.00197 0.00947 0.00833 2.06097 A10 2.02484 0.00771 0.02253 0.03542 0.05817 2.08300 A11 2.11894 -0.00401 -0.02764 0.02934 0.00102 2.11996 A12 2.13883 -0.00352 0.00605 -0.06393 -0.05862 2.08020 A13 2.27051 -0.03291 -0.10841 -0.12016 -0.23009 2.04042 A14 1.58223 0.01349 0.06522 0.10353 0.17411 1.75634 A15 1.79233 0.03503 0.10490 0.06081 0.16478 1.95711 A16 1.90482 0.00028 -0.00762 -0.00290 -0.00125 1.90358 A17 1.95767 -0.00732 -0.02659 -0.00179 -0.02419 1.93348 A18 1.90785 -0.00454 -0.00711 -0.01901 -0.05277 1.85507 A19 2.11774 -0.02154 -0.06943 -0.00144 -0.07678 2.04096 A20 2.09623 -0.01329 -0.05011 -0.06115 -0.10941 1.98681 A21 1.57405 0.02771 0.09136 0.12411 0.21523 1.78928 A22 1.86320 0.02191 0.06702 -0.01194 0.03771 1.90092 A23 1.86733 -0.00651 -0.00965 -0.00528 -0.00828 1.85905 A24 1.89722 -0.00687 -0.01759 -0.01433 -0.02555 1.87167 D1 3.13114 -0.00381 -0.01734 -0.01183 -0.02457 3.10657 D2 -0.04623 0.00169 0.00614 0.01208 0.01818 -0.02804 D3 -0.56049 0.01446 0.06460 0.19377 0.25623 -0.30426 D4 2.54533 0.01996 0.08807 0.21768 0.29898 2.84431 D5 -1.81799 -0.00937 -0.02992 -0.09883 -0.12564 -1.94363 D6 2.44080 -0.00854 -0.03860 -0.14154 -0.15905 2.28175 D7 0.52140 -0.01045 -0.04917 -0.15293 -0.20501 0.31639 D8 0.81750 0.00385 0.02555 0.10643 0.13005 0.94755 D9 -1.20689 0.00468 0.01688 0.06372 0.09664 -1.11026 D10 -3.12629 0.00277 0.00630 0.05233 0.05067 -3.07562 D11 3.13984 -0.00060 -0.00417 0.02691 0.02809 -3.11526 D12 0.08648 -0.00311 -0.01546 -0.03146 -0.04377 0.04270 D13 0.34551 -0.00385 -0.02696 -0.10702 -0.14264 0.20287 D14 -2.70785 -0.00635 -0.03825 -0.16539 -0.21450 -2.92235 D15 -0.34416 0.00842 0.04792 0.13228 0.17677 -0.16739 D16 2.06441 -0.00303 -0.01583 0.01192 0.01033 2.07474 D17 -2.26624 0.00307 0.01144 0.05827 0.07304 -2.19319 D18 -3.11892 0.00070 0.01011 -0.02008 -0.01549 -3.13441 D19 -0.71035 -0.01075 -0.05365 -0.14044 -0.18193 -0.89229 D20 1.24219 -0.00465 -0.02638 -0.09409 -0.11922 1.12297 D21 0.05125 0.00569 0.01766 -0.02981 -0.02392 0.02733 D22 -3.05412 0.00012 -0.00496 -0.05615 -0.06696 -3.12109 D23 3.11179 0.00719 0.02466 0.02395 0.04158 -3.12981 D24 0.00641 0.00162 0.00204 -0.00239 -0.00146 0.00496 D25 -0.05511 -0.00121 -0.00557 -0.02549 -0.02085 -0.07596 D26 -2.54754 0.01930 0.08146 0.10014 0.18884 -2.35870 D27 1.70687 0.01967 0.07389 0.12507 0.20414 1.91102 D28 2.45064 -0.02023 -0.07992 -0.13822 -0.21226 2.23838 D29 -0.04179 0.00028 0.00711 -0.01259 -0.00258 -0.04437 D30 -2.07056 0.00066 -0.00047 0.01234 0.01273 -2.05783 D31 -1.71738 -0.02780 -0.11275 -0.15615 -0.26180 -1.97918 D32 2.07338 -0.00729 -0.02572 -0.03052 -0.05211 2.02127 D33 0.04461 -0.00692 -0.03329 -0.00559 -0.03681 0.00780 Item Value Threshold Converged? Maximum Force 0.077859 0.000450 NO RMS Force 0.017224 0.000300 NO Maximum Displacement 0.317855 0.001800 NO RMS Displacement 0.088552 0.001200 NO Predicted change in Energy=-7.212198D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.837714 6.586004 -1.427610 2 6 0 -4.358969 4.118623 -0.342737 3 6 0 -5.371483 4.967655 -0.552608 4 6 0 -5.083694 6.276160 -1.111276 5 1 0 -3.602991 7.569163 -1.886673 6 1 0 -4.589314 3.118399 0.057946 7 1 0 -6.415381 4.727970 -0.307791 8 1 0 -5.908314 6.985037 -1.267822 9 6 0 -2.625624 5.888469 -0.954102 10 1 0 -1.970541 6.441199 -0.263640 11 1 0 -2.081202 5.729359 -1.931880 12 6 0 -2.937105 4.505542 -0.410200 13 1 0 -2.388257 4.361923 0.541721 14 1 0 -2.515186 3.762579 -1.157062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.745292 0.000000 3 C 2.395231 1.337941 0.000000 4 C 1.322322 2.402258 1.451591 0.000000 5 H 1.110151 3.855058 3.416890 2.113192 0.000000 6 H 3.846566 1.101841 2.098646 3.403373 4.956176 7 H 3.369073 2.145076 1.098684 2.194509 4.298231 8 H 2.114744 3.387119 2.206705 1.098640 2.457376 9 C 1.476458 2.551589 2.923839 2.493415 2.156309 10 H 2.205024 3.332447 3.717693 3.230704 2.563480 11 H 2.018283 3.210618 3.648086 3.160275 2.388046 12 C 2.484863 1.475112 2.481940 2.869572 3.465422 13 H 3.305409 2.173745 3.234827 3.696226 4.202269 14 H 3.129538 2.046810 3.158482 3.594081 4.025634 6 7 8 9 10 6 H 0.000000 7 H 2.461504 0.000000 8 H 4.295149 2.504621 0.000000 9 C 3.543107 4.015810 3.475188 0.000000 10 H 4.242923 4.763791 4.100024 1.100628 0.000000 11 H 4.131240 4.735562 4.082216 1.130381 1.817137 12 C 2.207515 3.486885 3.963772 1.518333 2.168524 13 H 2.573916 4.131996 4.748260 2.150389 2.268586 14 H 2.488619 4.106673 4.680792 2.138409 2.875733 11 12 13 14 11 H 0.000000 12 C 2.132090 0.000000 13 H 2.843038 1.108158 0.000000 14 H 2.157986 1.134818 1.805876 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 0.144416 -1.355428 0.110253 2 6 0 -0.393495 1.336502 0.082043 3 6 0 -1.403488 0.466732 -0.034153 4 6 0 -1.107225 -0.954304 -0.034772 5 1 0 0.386341 -2.438321 0.145600 6 1 0 -0.629754 2.412425 0.107012 7 1 0 -2.451749 0.776598 -0.144789 8 1 0 -1.930143 -1.673102 -0.149420 9 6 0 1.347925 -0.521452 -0.079421 10 1 0 1.986705 -0.758077 -0.943916 11 1 0 1.913487 -0.752107 0.871735 12 6 0 1.028482 0.962255 -0.035753 13 1 0 1.557270 1.468194 -0.867872 14 1 0 1.468150 1.358554 0.932468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2877182 4.9906677 2.6682974 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 132.0511564410 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997248 0.000404 -0.006768 0.073830 Ang= 8.50 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) = 0.419959689035E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 1.0021 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 0.027983018 0.045812812 0.016051383 2 6 -0.005587193 -0.000702805 0.027879685 3 6 -0.004904980 0.010347591 -0.001635527 4 6 -0.024482568 -0.011211391 0.004674648 5 1 -0.002418937 -0.003031752 -0.003225027 6 1 0.004861587 -0.002959659 -0.002244646 7 1 -0.000415726 -0.002005130 -0.004263926 8 1 -0.003361073 -0.003240734 -0.004435934 9 6 -0.013436342 -0.026788464 -0.031464587 10 1 -0.000935044 0.011017966 0.005528986 11 1 0.012496142 0.000785495 0.002856762 12 6 0.006913804 -0.013835661 -0.023023566 13 1 -0.002877707 -0.003321288 0.009430667 14 1 0.006165018 -0.000866978 0.003871084 ------------------------------------------------------------------- Cartesian Forces: Max 0.045812812 RMS 0.013881496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029689126 RMS 0.006391358 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= -6.49D-02 DEPred=-7.21D-02 R= 8.99D-01 TightC=F SS= 1.41D+00 RLast= 9.51D-01 DXNew= 8.4853D-01 2.8521D+00 Trust test= 8.99D-01 RLast= 9.51D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00487 0.00883 0.00933 0.01089 0.01476 Eigenvalues --- 0.01674 0.02092 0.03280 0.03720 0.05628 Eigenvalues --- 0.05952 0.08999 0.09784 0.10203 0.11380 Eigenvalues --- 0.15457 0.15724 0.15986 0.16235 0.19528 Eigenvalues --- 0.21949 0.22151 0.28052 0.30968 0.33297 Eigenvalues --- 0.33702 0.33711 0.33717 0.33748 0.36116 Eigenvalues --- 0.37119 0.37230 0.37263 0.42061 0.44910 Eigenvalues --- 0.51930 RFO step: Lambda=-2.01954130D-02 EMin= 4.86503359D-03 Quartic linear search produced a step of 0.27691. Iteration 1 RMS(Cart)= 0.05921701 RMS(Int)= 0.00882457 Iteration 2 RMS(Cart)= 0.00750629 RMS(Int)= 0.00453053 Iteration 3 RMS(Cart)= 0.00007648 RMS(Int)= 0.00453002 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00453002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49883 0.02969 -0.04670 0.14172 0.09462 2.59345 R2 2.09788 -0.00186 0.00293 -0.00838 -0.00545 2.09243 R3 2.79010 0.00860 -0.01086 0.03855 0.02847 2.81857 R4 2.52834 0.01279 -0.02396 0.04888 0.02387 2.55222 R5 2.08218 0.00085 0.00149 0.00174 0.00323 2.08541 R6 2.78756 0.00574 -0.01756 0.03263 0.01546 2.80301 R7 2.74311 0.00261 0.01889 -0.00590 0.01158 2.75469 R8 2.07621 -0.00012 0.00053 -0.00079 -0.00026 2.07595 R9 2.07613 0.00106 0.00165 0.00232 0.00396 2.08009 R10 2.07989 0.00845 0.00938 0.01881 0.02819 2.10808 R11 2.13611 0.00344 0.01608 -0.00120 0.01488 2.15099 R12 2.86923 0.01231 -0.01006 0.05110 0.04252 2.91176 R13 2.09412 0.00711 0.01076 0.01377 0.02453 2.11864 R14 2.14450 0.00031 0.01819 -0.01224 0.00595 2.15044 A1 2.10095 0.00312 0.01674 0.01096 0.02017 2.12112 A2 2.19707 -0.01008 -0.02537 -0.01050 -0.04691 2.15016 A3 1.95782 0.00836 0.03007 0.03065 0.05338 2.01120 A4 2.06564 0.00500 0.02068 0.02270 0.03959 2.10523 A5 2.16016 0.00044 0.00425 0.00927 0.00702 2.16718 A6 2.04457 -0.00484 -0.01362 -0.01634 -0.03387 2.01070 A7 2.07415 0.00502 0.01023 0.02406 0.02955 2.10370 A8 2.14795 -0.00279 -0.01169 -0.00736 -0.01738 2.13057 A9 2.06097 -0.00221 0.00231 -0.01643 -0.01233 2.04865 A10 2.08300 0.00040 0.01611 0.00348 0.01580 2.09881 A11 2.11996 0.00261 0.00028 0.01067 0.01270 2.13265 A12 2.08020 -0.00301 -0.01623 -0.01423 -0.02886 2.05134 A13 2.04042 -0.01222 -0.06371 -0.07319 -0.13749 1.90293 A14 1.75634 0.00604 0.04821 0.06339 0.11036 1.86670 A15 1.95711 0.00950 0.04563 0.02218 0.06297 2.02008 A16 1.90358 -0.00183 -0.00035 -0.02915 -0.02340 1.88018 A17 1.93348 -0.00040 -0.00670 -0.01834 -0.02308 1.91040 A18 1.85507 0.00006 -0.01461 0.05340 0.02335 1.87842 A19 2.04096 -0.00292 -0.02126 0.00451 -0.01970 2.02125 A20 1.98681 -0.00783 -0.03030 -0.05769 -0.08626 1.90055 A21 1.78928 0.00723 0.05960 0.02578 0.08258 1.87186 A22 1.90092 0.00559 0.01044 0.00401 0.00536 1.90627 A23 1.85905 0.00053 -0.00229 0.04067 0.03959 1.89864 A24 1.87167 -0.00205 -0.00707 -0.00940 -0.01330 1.85837 D1 3.10657 -0.00028 -0.00680 -0.00232 -0.00615 3.10041 D2 -0.02804 0.00080 0.00503 0.01156 0.01742 -0.01062 D3 -0.30426 0.00786 0.07095 0.15276 0.22079 -0.08347 D4 2.84431 0.00894 0.08279 0.16664 0.24436 3.08867 D5 -1.94363 -0.00504 -0.03479 -0.07482 -0.10864 -2.05227 D6 2.28175 -0.00100 -0.04404 -0.04673 -0.07929 2.20246 D7 0.31639 -0.00775 -0.05677 -0.14888 -0.20649 0.10989 D8 0.94755 0.00209 0.03601 0.06739 0.10193 1.04947 D9 -1.11026 0.00613 0.02676 0.09547 0.13128 -0.97898 D10 -3.07562 -0.00061 0.01403 -0.00667 0.00408 -3.07155 D11 -3.11526 -0.00106 0.00778 0.00341 0.01593 -3.09933 D12 0.04270 -0.00174 -0.01212 -0.01626 -0.02579 0.01691 D13 0.20287 -0.00464 -0.03950 -0.10171 -0.14615 0.05672 D14 -2.92235 -0.00532 -0.05940 -0.12138 -0.18787 -3.11022 D15 -0.16739 0.00375 0.04895 0.09425 0.14316 -0.02423 D16 2.07474 0.00138 0.00286 0.04687 0.05664 2.13138 D17 -2.19319 -0.00033 0.02023 0.02475 0.04581 -2.14738 D18 -3.13441 -0.00070 -0.00429 -0.01331 -0.01766 3.13111 D19 -0.89229 -0.00307 -0.05038 -0.06069 -0.10417 -0.99646 D20 1.12297 -0.00478 -0.03301 -0.08281 -0.11501 1.00796 D21 0.02733 0.00050 -0.00662 -0.01699 -0.03034 -0.00301 D22 -3.12109 -0.00053 -0.01854 -0.03046 -0.05268 3.10942 D23 -3.12981 0.00114 0.01152 0.00175 0.00940 -3.12041 D24 0.00496 0.00010 -0.00040 -0.01171 -0.01294 -0.00798 D25 -0.07596 0.00055 -0.00577 0.01931 0.02111 -0.05485 D26 -2.35870 0.00897 0.05229 0.09406 0.15123 -2.20747 D27 1.91102 0.00834 0.05653 0.08191 0.14291 2.05393 D28 2.23838 -0.00845 -0.05878 -0.07988 -0.13497 2.10341 D29 -0.04437 -0.00003 -0.00071 -0.00513 -0.00485 -0.04921 D30 -2.05783 -0.00066 0.00353 -0.01728 -0.01316 -2.07099 D31 -1.97918 -0.01082 -0.07249 -0.09316 -0.16185 -2.14103 D32 2.02127 -0.00240 -0.01443 -0.01841 -0.03173 1.98954 D33 0.00780 -0.00303 -0.01019 -0.03056 -0.04004 -0.03224 Item Value Threshold Converged? Maximum Force 0.029689 0.000450 NO RMS Force 0.006391 0.000300 NO Maximum Displacement 0.189014 0.001800 NO RMS Displacement 0.060780 0.001200 NO Predicted change in Energy=-1.800937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818374 6.686026 -1.371149 2 6 0 -4.362806 4.132133 -0.266328 3 6 0 -5.376085 4.984028 -0.533900 4 6 0 -5.107494 6.298652 -1.103608 5 1 0 -3.592874 7.663829 -1.839220 6 1 0 -4.567095 3.121789 0.127744 7 1 0 -6.426456 4.714812 -0.357690 8 1 0 -5.971991 6.941004 -1.330875 9 6 0 -2.627327 5.862648 -1.013238 10 1 0 -1.999282 6.428613 -0.285440 11 1 0 -2.018377 5.728330 -1.965477 12 6 0 -2.927985 4.460311 -0.450009 13 1 0 -2.398518 4.334945 0.530245 14 1 0 -2.491112 3.680960 -1.154792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.835384 0.000000 3 C 2.454434 1.350575 0.000000 4 C 1.372394 2.439140 1.457720 0.000000 5 H 1.107267 3.942037 3.473476 2.167696 0.000000 6 H 3.938406 1.103549 2.135455 3.449742 5.044619 7 H 3.422699 2.146278 1.098547 2.191941 4.349806 8 H 2.169032 3.407710 2.195457 1.100737 2.537930 9 C 1.491524 2.562117 2.925304 2.519820 2.204264 10 H 2.134039 3.295516 3.681216 3.216717 2.545491 11 H 2.123770 3.306252 3.725265 3.257411 2.498227 12 C 2.568093 1.483291 2.504897 2.925227 3.554506 13 H 3.340490 2.129340 3.227943 3.723462 4.257031 14 H 3.292242 2.120417 3.225920 3.701403 4.188743 6 7 8 9 10 6 H 0.000000 7 H 2.496115 0.000000 8 H 4.322928 2.471752 0.000000 9 C 3.546385 4.022517 3.528529 0.000000 10 H 4.207073 4.747862 4.139794 1.115548 0.000000 11 H 4.203759 4.800349 4.183821 1.138253 1.820243 12 C 2.193654 3.508930 4.024393 1.540835 2.182610 13 H 2.517236 4.142102 4.798439 2.183706 2.282142 14 H 2.503452 4.146222 4.772359 2.190515 2.923570 11 12 13 14 11 H 0.000000 12 C 2.175293 0.000000 13 H 2.883514 1.121138 0.000000 14 H 2.252202 1.137964 1.809867 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 -0.083879 -1.426429 0.032249 2 6 0 -0.156961 1.407981 0.018588 3 6 0 -1.307063 0.700899 -0.018180 4 6 0 -1.280951 -0.756563 -0.009722 5 1 0 -0.040217 -2.531875 0.078303 6 1 0 -0.176013 2.510848 0.052362 7 1 0 -2.291392 1.188465 -0.031688 8 1 0 -2.247746 -1.282803 -0.009568 9 6 0 1.238707 -0.740018 -0.032954 10 1 0 1.778847 -1.077404 -0.948850 11 1 0 1.837812 -1.087331 0.870410 12 6 0 1.195814 0.799874 -0.000334 13 1 0 1.763081 1.203616 -0.879056 14 1 0 1.741624 1.162021 0.930206 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0709250 4.9237433 2.5841283 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 130.9994788447 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996308 0.000142 -0.003259 0.085786 Ang= 9.85 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) = 0.305765106483E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.029178751 -0.011373503 0.013702382 2 6 -0.007060401 0.007879700 0.000961415 3 6 0.014497680 0.004345154 -0.003614378 4 6 0.035489953 0.000562993 -0.004820514 5 1 -0.002243305 -0.005121355 0.002476859 6 1 0.000699947 0.001488048 -0.000265685 7 1 0.000024219 -0.000306501 -0.000134636 8 1 0.002734496 -0.000883081 -0.000275490 9 6 -0.011543088 -0.013001418 -0.011336726 10 1 0.001476402 0.001999841 0.002107607 11 1 -0.002279146 0.001936132 0.007521091 12 6 -0.000608579 0.006100160 -0.011900291 13 1 -0.000062192 0.000564238 0.000996669 14 1 -0.001947234 0.005809592 0.004581697 ------------------------------------------------------------------- Cartesian Forces: Max 0.035489953 RMS 0.009259732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042175662 RMS 0.006325164 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= -1.14D-02 DEPred=-1.80D-02 R= 6.34D-01 TightC=F SS= 1.41D+00 RLast= 6.91D-01 DXNew= 1.4270D+00 2.0740D+00 Trust test= 6.34D-01 RLast= 6.91D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00487 0.00837 0.00900 0.01150 0.01494 Eigenvalues --- 0.01708 0.02119 0.03459 0.03749 0.05485 Eigenvalues --- 0.05770 0.09725 0.09911 0.09978 0.10729 Eigenvalues --- 0.15544 0.15996 0.16002 0.16435 0.19592 Eigenvalues --- 0.21979 0.22252 0.28166 0.31408 0.33555 Eigenvalues --- 0.33707 0.33710 0.33721 0.34117 0.36732 Eigenvalues --- 0.37226 0.37230 0.39029 0.42323 0.47289 Eigenvalues --- 0.65323 RFO step: Lambda=-5.34998937D-03 EMin= 4.86958396D-03 Quartic linear search produced a step of -0.11015. Iteration 1 RMS(Cart)= 0.02426200 RMS(Int)= 0.00058872 Iteration 2 RMS(Cart)= 0.00056039 RMS(Int)= 0.00030304 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00030304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59345 -0.04218 -0.01042 -0.05939 -0.06980 2.52365 R2 2.09243 -0.00603 0.00060 -0.01817 -0.01757 2.07486 R3 2.81857 -0.01109 -0.00314 -0.02126 -0.02443 2.79414 R4 2.55222 -0.01466 -0.00263 -0.01547 -0.01806 2.53416 R5 2.08541 -0.00159 -0.00036 -0.00260 -0.00295 2.08245 R6 2.80301 -0.00685 -0.00170 -0.00587 -0.00758 2.79544 R7 2.75469 -0.01228 -0.00128 -0.02329 -0.02452 2.73018 R8 2.07595 0.00003 0.00003 0.00056 0.00059 2.07654 R9 2.08009 -0.00261 -0.00044 -0.00402 -0.00446 2.07563 R10 2.10808 0.00322 -0.00311 0.01472 0.01161 2.11969 R11 2.15099 -0.00774 -0.00164 -0.01870 -0.02034 2.13065 R12 2.91176 -0.01579 -0.00468 -0.03321 -0.03796 2.87380 R13 2.11864 0.00078 -0.00270 0.00675 0.00404 2.12269 R14 2.15044 -0.00756 -0.00065 -0.02136 -0.02202 2.12842 A1 2.12112 -0.00267 -0.00222 -0.00069 -0.00252 2.11860 A2 2.15016 0.00316 0.00517 -0.00283 0.00246 2.15262 A3 2.01120 -0.00046 -0.00588 0.00619 0.00070 2.01190 A4 2.10523 0.00256 -0.00436 0.01565 0.01166 2.11688 A5 2.16718 -0.00429 -0.00077 -0.01002 -0.01064 2.15653 A6 2.01070 0.00173 0.00373 -0.00509 -0.00101 2.00969 A7 2.10370 0.00099 -0.00326 0.00472 0.00141 2.10511 A8 2.13057 -0.00075 0.00191 -0.00059 0.00138 2.13196 A9 2.04865 -0.00024 0.00136 -0.00404 -0.00264 2.04601 A10 2.09881 0.00338 -0.00174 0.01063 0.00870 2.10751 A11 2.13265 -0.00290 -0.00140 -0.00099 -0.00242 2.13023 A12 2.05134 -0.00047 0.00318 -0.00905 -0.00591 2.04543 A13 1.90293 -0.00090 0.01514 -0.04208 -0.02663 1.87630 A14 1.86670 0.00102 -0.01216 0.03405 0.02167 1.88837 A15 2.02008 -0.00011 -0.00694 0.01475 0.00764 2.02772 A16 1.88018 -0.00073 0.00258 -0.01615 -0.01381 1.86637 A17 1.91040 -0.00020 0.00254 -0.01104 -0.00862 1.90178 A18 1.87842 0.00091 -0.00257 0.02041 0.01858 1.89700 A19 2.02125 -0.00298 0.00217 -0.00742 -0.00540 2.01586 A20 1.90055 0.00070 0.00950 -0.02295 -0.01375 1.88680 A21 1.87186 0.00191 -0.00910 0.02643 0.01782 1.88967 A22 1.90627 0.00031 -0.00059 -0.00495 -0.00494 1.90134 A23 1.89864 0.00042 -0.00436 0.01210 0.00763 1.90628 A24 1.85837 -0.00014 0.00146 -0.00220 -0.00088 1.85749 D1 3.10041 0.00059 0.00068 0.02196 0.02242 3.12284 D2 -0.01062 0.00007 -0.00192 -0.00149 -0.00349 -0.01412 D3 -0.08347 0.00135 -0.02432 0.10203 0.07800 -0.00547 D4 3.08867 0.00083 -0.02692 0.07857 0.05209 3.14076 D5 -2.05227 -0.00028 0.01197 -0.05505 -0.04334 -2.09561 D6 2.20246 0.00048 0.00873 -0.03284 -0.02483 2.17763 D7 0.10989 -0.00136 0.02274 -0.09306 -0.07050 0.03940 D8 1.04947 0.00037 -0.01123 0.02025 0.00905 1.05852 D9 -0.97898 0.00114 -0.01446 0.04246 0.02756 -0.95142 D10 -3.07155 -0.00071 -0.00045 -0.01776 -0.01810 -3.08965 D11 -3.09933 -0.00040 -0.00175 -0.01459 -0.01686 -3.11619 D12 0.01691 -0.00015 0.00284 -0.01053 -0.00789 0.00902 D13 0.05672 -0.00099 0.01610 -0.06211 -0.04586 0.01086 D14 -3.11022 -0.00075 0.02069 -0.05805 -0.03689 3.13607 D15 -0.02423 0.00099 -0.01577 0.06389 0.04773 0.02350 D16 2.13138 -0.00021 -0.00624 0.03338 0.02655 2.15794 D17 -2.14738 0.00098 -0.00505 0.03308 0.02776 -2.11962 D18 3.13111 0.00042 0.00195 0.01854 0.02025 -3.13182 D19 -0.99646 -0.00078 0.01147 -0.01198 -0.00092 -0.99738 D20 1.00796 0.00040 0.01267 -0.01227 0.00028 1.00824 D21 -0.00301 -0.00026 0.00334 -0.02231 -0.01841 -0.02142 D22 3.10942 0.00019 0.00580 0.00019 0.00633 3.11576 D23 -3.12041 -0.00048 -0.00104 -0.02622 -0.02700 3.13577 D24 -0.00798 -0.00003 0.00142 -0.00372 -0.00226 -0.01024 D25 -0.05485 0.00062 -0.00232 0.01178 0.00873 -0.04612 D26 -2.20747 0.00162 -0.01666 0.05181 0.03469 -2.17279 D27 2.05393 0.00139 -0.01574 0.05045 0.03424 2.08817 D28 2.10341 -0.00082 0.01487 -0.04249 -0.02798 2.07542 D29 -0.04921 0.00018 0.00053 -0.00246 -0.00203 -0.05124 D30 -2.07099 -0.00005 0.00145 -0.00382 -0.00248 -2.07347 D31 -2.14103 -0.00129 0.01783 -0.05622 -0.03879 -2.17982 D32 1.98954 -0.00029 0.00349 -0.01619 -0.01284 1.97670 D33 -0.03224 -0.00052 0.00441 -0.01755 -0.01328 -0.04552 Item Value Threshold Converged? Maximum Force 0.042176 0.000450 NO RMS Force 0.006325 0.000300 NO Maximum Displacement 0.092170 0.001800 NO RMS Displacement 0.024511 0.001200 NO Predicted change in Energy=-3.087683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.827094 6.679466 -1.340566 2 6 0 -4.361025 4.144118 -0.251294 3 6 0 -5.360472 4.989159 -0.543436 4 6 0 -5.083424 6.286830 -1.114914 5 1 0 -3.605293 7.656167 -1.790446 6 1 0 -4.560915 3.142630 0.162756 7 1 0 -6.414749 4.727716 -0.377193 8 1 0 -5.945315 6.923860 -1.355273 9 6 0 -2.646620 5.846052 -1.027282 10 1 0 -2.018695 6.413606 -0.291221 11 1 0 -2.033205 5.737033 -1.967002 12 6 0 -2.932472 4.460874 -0.468488 13 1 0 -2.396357 4.345463 0.511826 14 1 0 -2.500139 3.685108 -1.161204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.810620 0.000000 3 C 2.417395 1.341020 0.000000 4 C 1.335458 2.420519 1.444746 0.000000 5 H 1.097968 3.908274 3.427626 2.125159 0.000000 6 H 3.912503 1.101986 2.132526 3.433868 5.010013 7 H 3.381327 2.138743 1.098859 2.178875 4.297227 8 H 2.132324 3.384628 2.178116 1.098378 2.490251 9 C 1.478595 2.537306 2.886757 2.477898 2.185861 10 H 2.107633 3.261699 3.641447 3.176021 2.511759 11 H 2.121000 3.301481 3.695478 3.214369 2.487109 12 C 2.546177 1.479281 2.485938 2.894577 3.522806 13 H 3.305440 2.117265 3.211526 3.692630 4.209839 14 H 3.280116 2.121680 3.203700 3.666669 4.169727 6 7 8 9 10 6 H 0.000000 7 H 2.498148 0.000000 8 H 4.303333 2.449501 0.000000 9 C 3.519831 3.983979 3.485776 0.000000 10 H 4.167525 4.709025 4.100111 1.121693 0.000000 11 H 4.201918 4.769082 4.133688 1.127491 1.807264 12 C 2.188165 3.493680 3.991229 1.520750 2.163232 13 H 2.500793 4.133273 4.767524 2.164083 2.250495 14 H 2.508775 4.126243 4.732485 2.170039 2.904025 11 12 13 14 11 H 0.000000 12 C 2.163980 0.000000 13 H 2.865822 1.123278 0.000000 14 H 2.253383 1.126313 1.801630 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 -0.217279 -1.394662 0.005560 2 6 0 -0.032454 1.409866 -0.001148 3 6 0 -1.227483 0.801473 -0.011101 4 6 0 -1.319247 -0.640266 0.005032 5 1 0 -0.274651 -2.490726 0.035319 6 1 0 0.050266 2.508680 0.010664 7 1 0 -2.170678 1.365253 -0.016358 8 1 0 -2.326056 -1.079030 0.020994 9 6 0 1.150930 -0.834523 -0.016631 10 1 0 1.657032 -1.216829 -0.941778 11 1 0 1.716994 -1.252933 0.864130 12 6 0 1.255482 0.682341 0.012937 13 1 0 1.858801 1.023486 -0.871020 14 1 0 1.828593 0.996716 0.930158 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1657344 5.0309432 2.6362757 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 131.7310716977 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999010 -0.000098 0.000029 0.044484 Ang= -5.10 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) = 0.281390335516E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 0.005681657 0.001860166 -0.003137913 2 6 -0.001301190 -0.003686286 0.000652108 3 6 -0.001268434 -0.002220446 0.000140612 4 6 -0.007919277 0.000097821 0.001007650 5 1 0.000766839 0.002521562 -0.000421803 6 1 -0.000031632 0.000510066 0.000455418 7 1 -0.000658253 -0.000670745 0.000657488 8 1 -0.001078458 0.001171206 -0.000380252 9 6 0.002916255 -0.001723958 -0.001867488 10 1 0.002354528 0.000975325 0.001214974 11 1 -0.000261313 0.000687536 0.001224377 12 6 0.000327755 0.000438643 -0.000909770 13 1 0.000869531 -0.000354985 0.001102084 14 1 -0.000398007 0.000394096 0.000262515 ------------------------------------------------------------------- Cartesian Forces: Max 0.007919277 RMS 0.002022280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010175891 RMS 0.001633366 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= -2.44D-03 DEPred=-3.09D-03 R= 7.89D-01 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 2.4000D+00 6.3117D-01 Trust test= 7.89D-01 RLast= 2.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00488 0.00833 0.00906 0.01172 0.01489 Eigenvalues --- 0.01722 0.02119 0.03532 0.03902 0.05472 Eigenvalues --- 0.05733 0.09806 0.09889 0.10040 0.10746 Eigenvalues --- 0.15566 0.15998 0.16021 0.16441 0.19603 Eigenvalues --- 0.21913 0.22270 0.28133 0.31257 0.33534 Eigenvalues --- 0.33698 0.33715 0.33733 0.34284 0.36103 Eigenvalues --- 0.37229 0.37241 0.38905 0.42240 0.47914 Eigenvalues --- 0.75763 RFO step: Lambda=-2.24527708D-04 EMin= 4.87714445D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.01115480 RMS(Int)= 0.00012135 Iteration 2 RMS(Cart)= 0.00011711 RMS(Int)= 0.00003740 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52365 0.01018 0.01066 0.00193 0.01261 2.53626 R2 2.07486 0.00257 0.00268 0.00308 0.00576 2.08062 R3 2.79414 0.00366 0.00373 0.00313 0.00686 2.80100 R4 2.53416 0.00193 0.00276 -0.00242 0.00034 2.53450 R5 2.08245 -0.00029 0.00045 -0.00164 -0.00118 2.08127 R6 2.79544 0.00309 0.00116 0.00429 0.00543 2.80086 R7 2.73018 0.00438 0.00374 0.00309 0.00685 2.73702 R8 2.07654 0.00089 -0.00009 0.00223 0.00214 2.07868 R9 2.07563 0.00161 0.00068 0.00252 0.00320 2.07883 R10 2.11969 0.00261 -0.00177 0.00755 0.00577 2.12547 R11 2.13065 -0.00123 0.00310 -0.00669 -0.00358 2.12707 R12 2.87380 0.00204 0.00579 -0.00425 0.00152 2.87533 R13 2.12269 0.00141 -0.00062 0.00361 0.00299 2.12568 R14 2.12842 -0.00059 0.00336 -0.00516 -0.00180 2.12663 A1 2.11860 0.00050 0.00039 -0.00061 -0.00029 2.11831 A2 2.15262 -0.00054 -0.00038 0.00076 0.00045 2.15307 A3 2.01190 0.00004 -0.00011 0.00003 -0.00015 2.01175 A4 2.11688 -0.00017 -0.00178 0.00195 0.00014 2.11702 A5 2.15653 0.00008 0.00162 -0.00403 -0.00238 2.15416 A6 2.00969 0.00008 0.00015 0.00220 0.00232 2.01201 A7 2.10511 -0.00007 -0.00022 0.00106 0.00088 2.10599 A8 2.13196 -0.00064 -0.00021 -0.00436 -0.00466 2.12730 A9 2.04601 0.00071 0.00040 0.00357 0.00388 2.04989 A10 2.10751 -0.00087 -0.00133 -0.00004 -0.00126 2.10625 A11 2.13023 0.00013 0.00037 -0.00321 -0.00289 2.12734 A12 2.04543 0.00074 0.00090 0.00329 0.00415 2.04958 A13 1.87630 0.00083 0.00406 0.00299 0.00702 1.88332 A14 1.88837 0.00006 -0.00331 0.00373 0.00049 1.88886 A15 2.02772 -0.00099 -0.00117 -0.00353 -0.00459 2.02313 A16 1.86637 -0.00063 0.00211 -0.00898 -0.00690 1.85947 A17 1.90178 0.00003 0.00132 -0.00273 -0.00141 1.90037 A18 1.89700 0.00070 -0.00284 0.00778 0.00499 1.90199 A19 2.01586 0.00238 0.00082 0.00577 0.00663 2.02249 A20 1.88680 -0.00056 0.00210 -0.00171 0.00042 1.88722 A21 1.88967 -0.00096 -0.00272 0.00020 -0.00254 1.88713 A22 1.90134 -0.00070 0.00075 -0.00201 -0.00128 1.90005 A23 1.90628 -0.00055 -0.00117 -0.00177 -0.00291 1.90337 A24 1.85749 0.00025 0.00013 -0.00096 -0.00084 1.85665 D1 3.12284 0.00024 -0.00342 0.03258 0.02914 -3.13121 D2 -0.01412 0.00021 0.00053 0.02067 0.02121 0.00709 D3 -0.00547 -0.00020 -0.01191 0.01595 0.00402 -0.00144 D4 3.14076 -0.00023 -0.00795 0.00404 -0.00391 3.13685 D5 -2.09561 0.00006 0.00662 -0.00828 -0.00163 -2.09724 D6 2.17763 0.00034 0.00379 -0.00121 0.00258 2.18021 D7 0.03940 0.00006 0.01076 -0.01193 -0.00115 0.03825 D8 1.05852 -0.00036 -0.00138 -0.02397 -0.02534 1.03318 D9 -0.95142 -0.00008 -0.00421 -0.01690 -0.02113 -0.97255 D10 -3.08965 -0.00036 0.00276 -0.02762 -0.02486 -3.11451 D11 -3.11619 -0.00031 0.00257 -0.03134 -0.02870 3.13830 D12 0.00902 0.00003 0.00120 -0.01059 -0.00940 -0.00038 D13 0.01086 -0.00005 0.00700 -0.02115 -0.01409 -0.00323 D14 3.13607 0.00030 0.00563 -0.00040 0.00521 3.14129 D15 0.02350 0.00001 -0.00729 0.02368 0.01645 0.03995 D16 2.15794 0.00030 -0.00405 0.02371 0.01969 2.17762 D17 -2.11962 -0.00019 -0.00424 0.02181 0.01761 -2.10202 D18 -3.13182 0.00025 -0.00309 0.03330 0.03024 -3.10158 D19 -0.99738 0.00055 0.00014 0.03333 0.03348 -0.96390 D20 1.00824 0.00006 -0.00004 0.03143 0.03140 1.03964 D21 -0.02142 0.00019 0.00281 0.00064 0.00345 -0.01796 D22 3.11576 0.00022 -0.00097 0.01198 0.01103 3.12678 D23 3.13577 -0.00013 0.00412 -0.01904 -0.01494 3.12084 D24 -0.01024 -0.00010 0.00035 -0.00770 -0.00737 -0.01760 D25 -0.04612 -0.00001 -0.00133 -0.00710 -0.00841 -0.05453 D26 -2.17279 -0.00040 -0.00529 -0.00734 -0.01262 -2.18541 D27 2.08817 -0.00001 -0.00523 -0.00411 -0.00932 2.07885 D28 2.07542 0.00040 0.00427 -0.00780 -0.00350 2.07192 D29 -0.05124 0.00001 0.00031 -0.00804 -0.00772 -0.05896 D30 -2.07347 0.00041 0.00038 -0.00480 -0.00442 -2.07788 D31 -2.17982 0.00005 0.00592 -0.01570 -0.00975 -2.18956 D32 1.97670 -0.00034 0.00196 -0.01594 -0.01396 1.96274 D33 -0.04552 0.00006 0.00203 -0.01270 -0.01066 -0.05618 Item Value Threshold Converged? Maximum Force 0.010176 0.000450 NO RMS Force 0.001633 0.000300 NO Maximum Displacement 0.053455 0.001800 NO RMS Displacement 0.011137 0.001200 NO Predicted change in Energy=-1.906088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825805 6.680068 -1.346124 2 6 0 -4.364208 4.141841 -0.248611 3 6 0 -5.364692 4.982351 -0.550912 4 6 0 -5.088679 6.283147 -1.124951 5 1 0 -3.602615 7.670155 -1.772912 6 1 0 -4.562005 3.151603 0.191044 7 1 0 -6.418011 4.719399 -0.373838 8 1 0 -5.949825 6.924027 -1.365486 9 6 0 -2.641991 5.846266 -1.029338 10 1 0 -2.010071 6.409961 -0.289079 11 1 0 -2.024186 5.742369 -1.964477 12 6 0 -2.934218 4.460577 -0.472916 13 1 0 -2.391038 4.339171 0.504598 14 1 0 -2.508430 3.687146 -1.170734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817269 0.000000 3 C 2.425444 1.341197 0.000000 4 C 1.342130 2.424463 1.448370 0.000000 5 H 1.101015 3.918229 3.438385 2.133549 0.000000 6 H 3.918538 1.101359 2.132238 3.437411 5.019449 7 H 3.392506 2.137138 1.099991 2.185544 4.311708 8 H 2.138072 3.391482 2.185410 1.100071 2.496418 9 C 1.482226 2.545708 2.896263 2.487225 2.191408 10 H 2.118300 3.269245 3.655148 3.192584 2.515163 11 H 2.123081 3.313847 3.706045 3.223098 2.498899 12 C 2.546283 1.482152 2.487073 2.896310 3.526774 13 H 3.311121 2.121241 3.220310 3.702937 4.213125 14 H 3.274725 2.121549 3.196869 3.660465 4.174233 6 7 8 9 10 6 H 0.000000 7 H 2.494360 0.000000 8 H 4.310453 2.462306 0.000000 9 C 3.526612 3.994726 3.495186 0.000000 10 H 4.166507 4.721771 4.116380 1.124748 0.000000 11 H 4.218869 4.783544 4.143157 1.125595 1.803563 12 C 2.191791 3.494798 3.994891 1.521557 2.165165 13 H 2.494340 4.139170 4.779504 2.165011 2.250162 14 H 2.521590 4.121336 4.728481 2.167864 2.905065 11 12 13 14 11 H 0.000000 12 C 2.167003 0.000000 13 H 2.863542 1.124863 0.000000 14 H 2.255762 1.125363 1.801570 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 -0.124081 -1.409069 0.005048 2 6 0 -0.126189 1.408183 -0.004619 3 6 0 -1.279442 0.723482 -0.006868 4 6 0 -1.278671 -0.724803 0.008759 5 1 0 -0.110291 -2.509997 0.007035 6 1 0 -0.114602 2.509380 -0.019503 7 1 0 -2.255796 1.229886 -0.023214 8 1 0 -2.254754 -1.232031 0.020535 9 6 0 1.208179 -0.759753 -0.016555 10 1 0 1.745072 -1.102782 -0.943451 11 1 0 1.801799 -1.145067 0.858724 12 6 0 1.207223 0.761422 0.017487 13 1 0 1.797003 1.145236 -0.860103 14 1 0 1.749453 1.108605 0.940467 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1445641 5.0126164 2.6255948 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 131.5846051904 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999468 -0.000266 0.000382 -0.032623 Ang= -3.74 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) = 0.279588442281E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.000017484 -0.000205789 0.000360039 2 6 0.000981140 -0.000841810 0.000513796 3 6 -0.000576161 0.001012027 -0.000483696 4 6 0.000022274 -0.000090639 0.000133492 5 1 0.000036555 -0.000101991 -0.000295986 6 1 0.000174214 0.000006460 -0.000185309 7 1 -0.000010950 -0.000009434 -0.000093399 8 1 0.000089038 -0.000040351 -0.000026356 9 6 -0.000537850 -0.000029007 -0.000362946 10 1 0.000461146 0.000462128 0.000106840 11 1 -0.000130375 0.000141543 0.000280645 12 6 -0.000446756 0.000029420 -0.000152314 13 1 0.000147616 -0.000208862 0.000274566 14 1 -0.000227375 -0.000123694 -0.000069372 ------------------------------------------------------------------- Cartesian Forces: Max 0.001012027 RMS 0.000355870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001071655 RMS 0.000205394 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -1.80D-04 DEPred=-1.91D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 1.00D-01 DXNew= 2.4000D+00 3.0109D-01 Trust test= 9.45D-01 RLast= 1.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00470 0.00869 0.00886 0.01220 0.01495 Eigenvalues --- 0.01752 0.02154 0.03505 0.03917 0.05441 Eigenvalues --- 0.05661 0.09900 0.09953 0.10034 0.10769 Eigenvalues --- 0.15594 0.15916 0.16061 0.16439 0.19443 Eigenvalues --- 0.21699 0.22263 0.28200 0.31535 0.33364 Eigenvalues --- 0.33596 0.33714 0.33729 0.34288 0.35038 Eigenvalues --- 0.37218 0.37230 0.39049 0.43599 0.48326 Eigenvalues --- 0.75462 RFO step: Lambda=-2.39554933D-05 EMin= 4.70302014D-03 Quartic linear search produced a step of -0.05320. Iteration 1 RMS(Cart)= 0.00385908 RMS(Int)= 0.00001945 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53626 -0.00022 -0.00067 0.00078 0.00011 2.53637 R2 2.08062 0.00003 -0.00031 0.00083 0.00052 2.08114 R3 2.80100 -0.00031 -0.00037 -0.00016 -0.00052 2.80048 R4 2.53450 0.00107 -0.00002 0.00250 0.00248 2.53697 R5 2.08127 -0.00011 0.00006 -0.00049 -0.00043 2.08084 R6 2.80086 -0.00047 -0.00029 -0.00068 -0.00097 2.79989 R7 2.73702 -0.00029 -0.00036 0.00010 -0.00027 2.73675 R8 2.07868 0.00000 -0.00011 0.00027 0.00015 2.07883 R9 2.07883 -0.00009 -0.00017 0.00013 -0.00004 2.07879 R10 2.12547 0.00056 -0.00031 0.00193 0.00162 2.12709 R11 2.12707 -0.00032 0.00019 -0.00149 -0.00130 2.12576 R12 2.87533 0.00034 -0.00008 0.00103 0.00095 2.87627 R13 2.12568 0.00033 -0.00016 0.00100 0.00084 2.12652 R14 2.12663 0.00004 0.00010 -0.00033 -0.00023 2.12639 A1 2.11831 -0.00003 0.00002 -0.00006 -0.00007 2.11824 A2 2.15307 0.00014 -0.00002 0.00098 0.00095 2.15402 A3 2.01175 -0.00011 0.00001 -0.00081 -0.00082 2.01093 A4 2.11702 0.00029 -0.00001 0.00108 0.00105 2.11807 A5 2.15416 -0.00024 0.00013 -0.00110 -0.00098 2.15317 A6 2.01201 -0.00005 -0.00012 0.00003 -0.00011 2.01190 A7 2.10599 0.00001 -0.00005 0.00019 0.00015 2.10614 A8 2.12730 0.00002 0.00025 -0.00040 -0.00016 2.12714 A9 2.04989 -0.00004 -0.00021 0.00022 0.00001 2.04990 A10 2.10625 0.00001 0.00007 -0.00037 -0.00030 2.10595 A11 2.12734 -0.00004 0.00015 -0.00067 -0.00052 2.12682 A12 2.04958 0.00003 -0.00022 0.00106 0.00083 2.05041 A13 1.88332 -0.00006 -0.00037 0.00295 0.00257 1.88589 A14 1.88886 -0.00010 -0.00003 -0.00265 -0.00268 1.88619 A15 2.02313 0.00002 0.00024 -0.00118 -0.00093 2.02220 A16 1.85947 -0.00013 0.00037 -0.00262 -0.00225 1.85722 A17 1.90037 0.00026 0.00007 0.00357 0.00364 1.90402 A18 1.90199 0.00000 -0.00027 -0.00027 -0.00054 1.90145 A19 2.02249 0.00005 -0.00035 0.00136 0.00101 2.02349 A20 1.88722 -0.00006 -0.00002 0.00137 0.00134 1.88856 A21 1.88713 -0.00021 0.00014 -0.00426 -0.00413 1.88300 A22 1.90005 0.00013 0.00007 0.00206 0.00212 1.90217 A23 1.90337 0.00008 0.00015 -0.00073 -0.00058 1.90279 A24 1.85665 -0.00001 0.00004 0.00011 0.00015 1.85680 D1 -3.13121 -0.00022 -0.00155 -0.01265 -0.01420 3.13778 D2 0.00709 -0.00009 -0.00113 -0.00770 -0.00883 -0.00174 D3 -0.00144 -0.00006 -0.00021 -0.00064 -0.00085 -0.00230 D4 3.13685 0.00006 0.00021 0.00431 0.00451 3.14136 D5 -2.09724 -0.00025 0.00009 -0.00526 -0.00518 -2.10242 D6 2.18021 -0.00001 -0.00014 -0.00237 -0.00250 2.17771 D7 0.03825 0.00006 0.00006 0.00090 0.00096 0.03921 D8 1.03318 -0.00010 0.00135 0.00607 0.00742 1.04060 D9 -0.97255 0.00014 0.00112 0.00897 0.01010 -0.96245 D10 -3.11451 0.00021 0.00132 0.01224 0.01356 -3.10095 D11 3.13830 0.00011 0.00153 0.00378 0.00531 -3.13958 D12 -0.00038 0.00003 0.00050 0.00357 0.00407 0.00369 D13 -0.00323 0.00000 0.00075 -0.00547 -0.00472 -0.00795 D14 3.14129 -0.00009 -0.00028 -0.00569 -0.00597 3.13532 D15 0.03995 0.00000 -0.00088 0.00558 0.00470 0.04465 D16 2.17762 0.00016 -0.00105 0.01030 0.00925 2.18687 D17 -2.10202 0.00002 -0.00094 0.00894 0.00800 -2.09401 D18 -3.10158 -0.00011 -0.00161 -0.00316 -0.00477 -3.10635 D19 -0.96390 0.00005 -0.00178 0.00155 -0.00022 -0.96413 D20 1.03964 -0.00009 -0.00167 0.00020 -0.00147 1.03817 D21 -0.01796 0.00003 -0.00018 0.00286 0.00268 -0.01528 D22 3.12678 -0.00009 -0.00059 -0.00187 -0.00246 3.12433 D23 3.12084 0.00011 0.00079 0.00307 0.00387 3.12470 D24 -0.01760 -0.00001 0.00039 -0.00166 -0.00127 -0.01887 D25 -0.05453 -0.00003 0.00045 -0.00310 -0.00265 -0.05718 D26 -2.18541 -0.00009 0.00067 -0.00748 -0.00681 -2.19222 D27 2.07885 -0.00020 0.00050 -0.00834 -0.00784 2.07101 D28 2.07192 0.00011 0.00019 0.00276 0.00295 2.07487 D29 -0.05896 0.00004 0.00041 -0.00162 -0.00121 -0.06017 D30 -2.07788 -0.00007 0.00023 -0.00248 -0.00224 -2.08013 D31 -2.18956 0.00009 0.00052 0.00145 0.00197 -2.18760 D32 1.96274 0.00002 0.00074 -0.00293 -0.00219 1.96055 D33 -0.05618 -0.00009 0.00057 -0.00379 -0.00322 -0.05941 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.014949 0.001800 NO RMS Displacement 0.003860 0.001200 NO Predicted change in Energy=-1.254923D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825732 6.680916 -1.342752 2 6 0 -4.363651 4.142305 -0.244983 3 6 0 -5.365046 4.982825 -0.550040 4 6 0 -5.088871 6.284074 -1.122615 5 1 0 -3.602584 7.666381 -1.780823 6 1 0 -4.560830 3.149691 0.188983 7 1 0 -6.418704 4.718152 -0.377096 8 1 0 -5.949540 6.923816 -1.367749 9 6 0 -2.641630 5.848102 -1.025742 10 1 0 -2.005268 6.412722 -0.288697 11 1 0 -2.027119 5.744434 -1.962247 12 6 0 -2.934517 4.461385 -0.470860 13 1 0 -2.387487 4.334194 0.504278 14 1 0 -2.514797 3.689084 -1.173392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817624 0.000000 3 C 2.425159 1.342507 0.000000 4 C 1.342187 2.425563 1.448228 0.000000 5 H 1.101291 3.918819 3.438397 2.133791 0.000000 6 H 3.918691 1.101131 2.133846 3.438528 5.019847 7 H 3.392409 2.138294 1.100072 2.185490 4.311965 8 H 2.137799 3.393001 2.185802 1.100051 2.496044 9 C 1.481949 2.546505 2.896894 2.487659 2.190826 10 H 2.120625 3.273938 3.660739 3.196964 2.519825 11 H 2.120326 3.312883 3.703530 3.220329 2.491764 12 C 2.545737 1.481640 2.487094 2.896242 3.526232 13 H 3.314691 2.122130 3.224618 3.707599 4.219197 14 H 3.270824 2.117926 3.191590 3.655462 4.167870 6 7 8 9 10 6 H 0.000000 7 H 2.496440 0.000000 8 H 4.312303 2.463019 0.000000 9 C 3.527083 3.995475 3.495197 0.000000 10 H 4.172104 4.728403 4.121025 1.125605 0.000000 11 H 4.216655 4.780375 4.138811 1.124906 1.802181 12 C 2.191080 3.494894 3.994789 1.522058 2.168963 13 H 2.495171 4.144268 4.785274 2.167364 2.257251 14 H 2.516598 4.115041 4.722152 2.167774 2.908695 11 12 13 14 11 H 0.000000 12 C 2.166522 0.000000 13 H 2.863981 1.125306 0.000000 14 H 2.254902 1.125240 1.801930 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 -0.121463 -1.408912 0.003613 2 6 0 -0.128120 1.408685 -0.006573 3 6 0 -1.281117 0.720990 -0.007055 4 6 0 -1.277607 -0.727163 0.007250 5 1 0 -0.105228 -2.509990 0.017953 6 1 0 -0.117658 2.509730 -0.015473 7 1 0 -2.258524 1.225640 -0.019759 8 1 0 -2.252250 -1.237000 0.022989 9 6 0 1.209736 -0.758042 -0.017634 10 1 0 1.752050 -1.103143 -0.941640 11 1 0 1.800041 -1.142265 0.859477 12 6 0 1.205486 0.763592 0.018031 13 1 0 1.800056 1.151929 -0.854893 14 1 0 1.740026 1.110194 0.945554 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1427704 5.0122294 2.6249982 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 131.5754926578 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 0.000307 -0.000889 Ang= -0.11 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) = 0.279535291377E-01 A.U. after 10 cycles NFock= 9 Conv=0.20D-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 -0.000077449 -0.000092783 -0.000331257 2 6 -0.000634929 0.000402789 -0.000401623 3 6 0.000452748 -0.000025805 0.000312996 4 6 0.000260554 -0.000255113 -0.000016569 5 1 -0.000036224 -0.000004023 0.000250834 6 1 0.000037190 0.000073503 0.000086549 7 1 0.000106509 0.000001458 -0.000021309 8 1 0.000046198 -0.000047553 0.000096255 9 6 -0.000486624 -0.000189586 0.000289443 10 1 -0.000160532 -0.000015829 -0.000018925 11 1 0.000276322 -0.000041800 -0.000125059 12 6 0.000097462 0.000331887 0.000095512 13 1 -0.000017261 0.000050473 -0.000057202 14 1 0.000136035 -0.000187617 -0.000159645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634929 RMS 0.000222677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000703686 RMS 0.000135188 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.32D-06 DEPred=-1.25D-05 R= 4.24D-01 Trust test= 4.24D-01 RLast= 3.51D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00434 0.00862 0.00907 0.01340 0.01728 Eigenvalues --- 0.01928 0.02281 0.03520 0.04017 0.05300 Eigenvalues --- 0.05606 0.09782 0.09913 0.10013 0.10865 Eigenvalues --- 0.15539 0.15903 0.16069 0.16454 0.19723 Eigenvalues --- 0.21642 0.22265 0.28199 0.31760 0.33112 Eigenvalues --- 0.33642 0.33719 0.33779 0.34425 0.35195 Eigenvalues --- 0.37180 0.37238 0.39739 0.45893 0.48259 Eigenvalues --- 0.77276 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.50301649D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63479 0.36521 Iteration 1 RMS(Cart)= 0.00192894 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53637 -0.00031 -0.00004 -0.00018 -0.00021 2.53615 R2 2.08114 -0.00011 -0.00019 -0.00002 -0.00021 2.08093 R3 2.80048 -0.00020 0.00019 -0.00063 -0.00044 2.80004 R4 2.53697 -0.00070 -0.00090 0.00025 -0.00066 2.53631 R5 2.08084 -0.00004 0.00016 -0.00023 -0.00008 2.08076 R6 2.79989 0.00003 0.00035 -0.00042 -0.00007 2.79982 R7 2.73675 -0.00032 0.00010 -0.00045 -0.00035 2.73640 R8 2.07883 -0.00011 -0.00006 -0.00013 -0.00019 2.07865 R9 2.07879 -0.00009 0.00001 -0.00015 -0.00014 2.07865 R10 2.12709 -0.00011 -0.00059 0.00077 0.00018 2.12726 R11 2.12576 0.00026 0.00048 -0.00001 0.00046 2.12623 R12 2.87627 -0.00035 -0.00035 -0.00010 -0.00044 2.87583 R13 2.12652 -0.00006 -0.00031 0.00047 0.00016 2.12668 R14 2.12639 0.00028 0.00009 0.00050 0.00058 2.12698 A1 2.11824 0.00004 0.00003 0.00029 0.00031 2.11855 A2 2.15402 -0.00012 -0.00035 -0.00046 -0.00081 2.15321 A3 2.01093 0.00008 0.00030 0.00018 0.00048 2.01140 A4 2.11807 0.00000 -0.00039 0.00087 0.00049 2.11856 A5 2.15317 0.00006 0.00036 -0.00031 0.00005 2.15322 A6 2.01190 -0.00005 0.00004 -0.00056 -0.00052 2.01139 A7 2.10614 0.00004 -0.00005 0.00019 0.00013 2.10627 A8 2.12714 -0.00004 0.00006 -0.00019 -0.00013 2.12701 A9 2.04990 0.00000 0.00000 0.00001 0.00001 2.04991 A10 2.10595 0.00008 0.00011 0.00015 0.00026 2.10621 A11 2.12682 0.00000 0.00019 0.00002 0.00021 2.12704 A12 2.05041 -0.00008 -0.00030 -0.00017 -0.00047 2.04994 A13 1.88589 -0.00008 -0.00094 -0.00077 -0.00171 1.88418 A14 1.88619 0.00007 0.00098 0.00041 0.00139 1.88757 A15 2.02220 0.00007 0.00034 0.00044 0.00078 2.02299 A16 1.85722 0.00000 0.00082 -0.00130 -0.00048 1.85674 A17 1.90402 -0.00002 -0.00133 0.00122 -0.00011 1.90391 A18 1.90145 -0.00004 0.00020 -0.00017 0.00003 1.90148 A19 2.02349 -0.00013 -0.00037 -0.00020 -0.00057 2.02293 A20 1.88856 0.00001 -0.00049 -0.00029 -0.00077 1.88778 A21 1.88300 0.00011 0.00151 -0.00049 0.00102 1.88402 A22 1.90217 0.00000 -0.00077 0.00065 -0.00012 1.90205 A23 1.90279 0.00003 0.00021 0.00036 0.00057 1.90336 A24 1.85680 -0.00001 -0.00006 -0.00003 -0.00009 1.85672 D1 3.13778 0.00015 0.00519 0.00201 0.00719 -3.13821 D2 -0.00174 0.00006 0.00323 0.00101 0.00424 0.00250 D3 -0.00230 0.00000 0.00031 -0.00153 -0.00122 -0.00352 D4 3.14136 -0.00009 -0.00165 -0.00252 -0.00417 3.13719 D5 -2.10242 0.00009 0.00189 0.00288 0.00477 -2.09765 D6 2.17771 0.00009 0.00091 0.00459 0.00550 2.18321 D7 0.03921 0.00004 -0.00035 0.00418 0.00383 0.04304 D8 1.04060 -0.00005 -0.00271 -0.00046 -0.00317 1.03743 D9 -0.96245 -0.00005 -0.00369 0.00125 -0.00244 -0.96489 D10 -3.10095 -0.00010 -0.00495 0.00084 -0.00411 -3.10506 D11 -3.13958 -0.00004 -0.00194 0.00121 -0.00073 -3.14031 D12 0.00369 -0.00006 -0.00149 -0.00106 -0.00255 0.00114 D13 -0.00795 0.00007 0.00172 0.00136 0.00308 -0.00487 D14 3.13532 0.00005 0.00218 -0.00092 0.00126 3.13658 D15 0.04465 -0.00003 -0.00172 0.00140 -0.00032 0.04434 D16 2.18687 -0.00011 -0.00338 0.00189 -0.00149 2.18539 D17 -2.09401 -0.00006 -0.00292 0.00146 -0.00146 -2.09547 D18 -3.10635 0.00007 0.00174 0.00155 0.00329 -3.10306 D19 -0.96413 -0.00001 0.00008 0.00204 0.00212 -0.96201 D20 1.03817 0.00004 0.00054 0.00161 0.00214 1.04032 D21 -0.01528 -0.00006 -0.00098 -0.00141 -0.00238 -0.01767 D22 3.12433 0.00004 0.00090 -0.00046 0.00044 3.12477 D23 3.12470 -0.00004 -0.00141 0.00077 -0.00065 3.12406 D24 -0.01887 0.00005 0.00046 0.00172 0.00218 -0.01669 D25 -0.05718 -0.00002 0.00097 -0.00395 -0.00298 -0.06016 D26 -2.19222 0.00005 0.00249 -0.00394 -0.00146 -2.19368 D27 2.07101 0.00005 0.00286 -0.00446 -0.00159 2.06942 D28 2.07487 -0.00010 -0.00108 -0.00369 -0.00477 2.07010 D29 -0.06017 -0.00003 0.00044 -0.00368 -0.00324 -0.06341 D30 -2.08013 -0.00003 0.00082 -0.00420 -0.00338 -2.08351 D31 -2.18760 -0.00013 -0.00072 -0.00467 -0.00539 -2.19298 D32 1.96055 -0.00006 0.00080 -0.00466 -0.00386 1.95669 D33 -0.05941 -0.00006 0.00118 -0.00518 -0.00400 -0.06340 Item Value Threshold Converged? Maximum Force 0.000704 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.007886 0.001800 NO RMS Displacement 0.001929 0.001200 NO Predicted change in Energy=-4.222770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825794 6.679914 -1.345798 2 6 0 -4.363775 4.142234 -0.245791 3 6 0 -5.364684 4.983360 -0.549234 4 6 0 -5.088652 6.283388 -1.124170 5 1 0 -3.602452 7.667154 -1.779476 6 1 0 -4.560451 3.150638 0.190623 7 1 0 -6.418160 4.719425 -0.374689 8 1 0 -5.949521 6.923521 -1.367243 9 6 0 -2.642269 5.847619 -1.026363 10 1 0 -2.009441 6.413438 -0.287056 11 1 0 -2.023595 5.744877 -1.960521 12 6 0 -2.934649 4.460714 -0.472325 13 1 0 -2.388013 4.333532 0.503135 14 1 0 -2.514319 3.688268 -1.174828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817669 0.000000 3 C 2.425076 1.342159 0.000000 4 C 1.342073 2.425188 1.448040 0.000000 5 H 1.101182 3.918783 3.438271 2.133781 0.000000 6 H 3.918686 1.101091 2.133788 3.438285 5.019758 7 H 3.392187 2.137817 1.099972 2.185245 4.311698 8 H 2.137760 3.392315 2.185268 1.099977 2.496328 9 C 1.481718 2.545823 2.895883 2.486815 2.190854 10 H 2.119217 3.271538 3.656708 3.193620 2.517301 11 H 2.121344 3.314393 3.706010 3.222429 2.494136 12 C 2.545966 1.481603 2.486794 2.895992 3.526452 13 H 3.315310 2.121585 3.223403 3.707224 4.218793 14 H 3.270955 2.118887 3.192681 3.655736 4.169073 6 7 8 9 10 6 H 0.000000 7 H 2.496349 0.000000 8 H 4.311740 2.462280 0.000000 9 C 3.526214 3.994353 3.494521 0.000000 10 H 4.169135 4.723786 4.117185 1.125699 0.000000 11 H 4.218191 4.783159 4.141747 1.125150 1.802126 12 C 2.190669 3.494469 3.994464 1.521824 2.168747 13 H 2.493269 4.142653 4.784422 2.167134 2.256929 14 H 2.517967 4.116246 4.722763 2.168227 2.910257 11 12 13 14 11 H 0.000000 12 C 2.166523 0.000000 13 H 2.862568 1.125393 0.000000 14 H 2.255607 1.125549 1.802188 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 -0.126727 -1.408666 0.005383 2 6 0 -0.122935 1.408978 -0.005881 3 6 0 -1.278098 0.725616 -0.007965 4 6 0 -1.280025 -0.722332 0.008306 5 1 0 -0.114632 -2.509744 0.014453 6 1 0 -0.107945 2.509912 -0.016934 7 1 0 -2.253509 1.233868 -0.021800 8 1 0 -2.256774 -1.228017 0.022156 9 6 0 1.206326 -0.762224 -0.018505 10 1 0 1.743346 -1.108454 -0.945291 11 1 0 1.799519 -1.149815 0.855484 12 6 0 1.208326 0.759144 0.018712 13 1 0 1.803626 1.145845 -0.854552 14 1 0 1.745171 1.103313 0.946185 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1431779 5.0140777 2.6256596 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 131.5829740238 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000045 -0.000145 0.001868 Ang= -0.21 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) = 0.279490680284E-01 A.U. after 9 cycles NFock= 8 Conv=0.56D-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 -0.000099166 0.000042315 0.000076143 2 6 -0.000246696 0.000127664 -0.000047554 3 6 0.000125447 -0.000071309 -0.000040206 4 6 0.000053797 -0.000026631 0.000071084 5 1 -0.000025409 -0.000073716 -0.000045118 6 1 -0.000024119 0.000004498 0.000021825 7 1 0.000011358 0.000005853 0.000019814 8 1 0.000007815 -0.000012685 -0.000015000 9 6 0.000005559 -0.000111187 0.000102608 10 1 -0.000080943 -0.000057341 0.000001515 11 1 0.000108706 -0.000011950 -0.000028076 12 6 0.000142856 0.000171711 0.000033847 13 1 0.000024820 0.000035167 -0.000106154 14 1 -0.000004025 -0.000022390 -0.000044728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246696 RMS 0.000077201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199820 RMS 0.000048251 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 4 5 6 7 8 DE= -4.46D-06 DEPred=-4.22D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 2.4000D+00 5.7879D-02 Trust test= 1.06D+00 RLast= 1.93D-02 DXMaxT set to 1.43D+00 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00316 0.00805 0.00947 0.01328 0.01721 Eigenvalues --- 0.02142 0.02503 0.03547 0.03991 0.05322 Eigenvalues --- 0.05598 0.09849 0.09913 0.10156 0.11140 Eigenvalues --- 0.15659 0.15910 0.16073 0.16486 0.19832 Eigenvalues --- 0.21678 0.22264 0.28420 0.31554 0.33574 Eigenvalues --- 0.33681 0.33718 0.33867 0.34811 0.35316 Eigenvalues --- 0.37148 0.37317 0.39420 0.45109 0.47912 Eigenvalues --- 0.77405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-3.74464155D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92442 0.00094 0.07464 Iteration 1 RMS(Cart)= 0.00209868 RMS(Int)= 0.00000244 Iteration 2 RMS(Cart)= 0.00000281 RMS(Int)= 0.00000051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53615 -0.00008 0.00001 -0.00004 -0.00003 2.53612 R2 2.08093 -0.00005 -0.00002 -0.00010 -0.00012 2.08081 R3 2.80004 0.00004 0.00007 -0.00005 0.00002 2.80006 R4 2.53631 -0.00020 -0.00013 -0.00024 -0.00037 2.53594 R5 2.08076 0.00001 0.00004 -0.00011 -0.00007 2.08069 R6 2.79982 0.00014 0.00008 0.00038 0.00046 2.80028 R7 2.73640 -0.00010 0.00005 -0.00037 -0.00033 2.73607 R8 2.07865 -0.00001 0.00000 -0.00006 -0.00006 2.07859 R9 2.07865 -0.00001 0.00001 -0.00007 -0.00005 2.07860 R10 2.12726 -0.00007 -0.00013 0.00026 0.00013 2.12739 R11 2.12623 0.00008 0.00006 0.00013 0.00020 2.12642 R12 2.87583 -0.00020 -0.00004 -0.00063 -0.00067 2.87516 R13 2.12668 -0.00008 -0.00007 0.00004 -0.00004 2.12665 R14 2.12698 0.00004 -0.00003 0.00029 0.00027 2.12725 A1 2.11855 -0.00002 -0.00002 -0.00001 -0.00003 2.11852 A2 2.15321 0.00002 -0.00001 -0.00006 -0.00007 2.15314 A3 2.01140 0.00000 0.00003 0.00008 0.00010 2.01151 A4 2.11856 -0.00004 -0.00012 0.00024 0.00012 2.11868 A5 2.15322 0.00002 0.00007 -0.00015 -0.00008 2.15314 A6 2.01139 0.00001 0.00005 -0.00009 -0.00004 2.01135 A7 2.10627 -0.00001 -0.00002 0.00002 0.00000 2.10626 A8 2.12701 0.00000 0.00002 -0.00013 -0.00011 2.12690 A9 2.04991 0.00001 0.00000 0.00011 0.00011 2.05002 A10 2.10621 0.00001 0.00000 0.00005 0.00005 2.10626 A11 2.12704 -0.00001 0.00002 -0.00004 -0.00002 2.12702 A12 2.04994 0.00000 -0.00003 0.00000 -0.00003 2.04991 A13 1.88418 0.00002 -0.00006 -0.00025 -0.00031 1.88387 A14 1.88757 0.00004 0.00010 0.00070 0.00079 1.88836 A15 2.02299 -0.00003 0.00001 -0.00006 -0.00005 2.02293 A16 1.85674 0.00000 0.00020 -0.00073 -0.00053 1.85621 A17 1.90391 -0.00002 -0.00026 0.00028 0.00002 1.90392 A18 1.90148 -0.00001 0.00004 0.00000 0.00004 1.90151 A19 2.02293 -0.00001 -0.00003 -0.00002 -0.00005 2.02287 A20 1.88778 0.00005 -0.00004 0.00046 0.00041 1.88820 A21 1.88402 0.00000 0.00023 -0.00042 -0.00019 1.88383 A22 1.90205 -0.00005 -0.00015 -0.00009 -0.00024 1.90181 A23 1.90336 0.00000 0.00000 0.00009 0.00009 1.90345 A24 1.85672 0.00000 0.00000 -0.00002 -0.00002 1.85669 D1 -3.13821 -0.00002 0.00052 -0.00126 -0.00074 -3.13896 D2 0.00250 -0.00001 0.00034 -0.00119 -0.00085 0.00165 D3 -0.00352 0.00000 0.00016 -0.00103 -0.00088 -0.00439 D4 3.13719 0.00001 -0.00002 -0.00096 -0.00098 3.13621 D5 -2.09765 0.00003 0.00003 0.00363 0.00365 -2.09400 D6 2.18321 0.00000 -0.00023 0.00425 0.00402 2.18724 D7 0.04304 0.00000 -0.00036 0.00375 0.00339 0.04643 D8 1.03743 0.00005 -0.00031 0.00384 0.00353 1.04096 D9 -0.96489 0.00002 -0.00057 0.00447 0.00390 -0.96099 D10 -3.10506 0.00002 -0.00070 0.00397 0.00326 -3.10179 D11 -3.14031 -0.00002 -0.00034 -0.00053 -0.00087 -3.14118 D12 0.00114 0.00000 -0.00011 -0.00069 -0.00080 0.00034 D13 -0.00487 -0.00001 0.00012 -0.00052 -0.00040 -0.00527 D14 3.13658 0.00001 0.00035 -0.00068 -0.00033 3.13626 D15 0.04434 0.00001 -0.00033 0.00326 0.00293 0.04727 D16 2.18539 -0.00002 -0.00058 0.00349 0.00291 2.18830 D17 -2.09547 0.00001 -0.00049 0.00348 0.00300 -2.09248 D18 -3.10306 0.00002 0.00011 0.00327 0.00338 -3.09968 D19 -0.96201 -0.00001 -0.00014 0.00350 0.00336 -0.95865 D20 1.04032 0.00002 -0.00005 0.00350 0.00345 1.04376 D21 -0.01767 0.00001 -0.00002 -0.00075 -0.00077 -0.01844 D22 3.12477 -0.00001 0.00015 -0.00081 -0.00066 3.12410 D23 3.12406 -0.00001 -0.00024 -0.00059 -0.00083 3.12322 D24 -0.01669 -0.00002 -0.00007 -0.00066 -0.00073 -0.01742 D25 -0.06016 0.00000 0.00042 -0.00460 -0.00418 -0.06434 D26 -2.19368 -0.00002 0.00062 -0.00512 -0.00450 -2.19818 D27 2.06942 0.00000 0.00071 -0.00510 -0.00440 2.06502 D28 2.07010 -0.00001 0.00014 -0.00476 -0.00462 2.06548 D29 -0.06341 -0.00003 0.00034 -0.00527 -0.00494 -0.06835 D30 -2.08351 -0.00001 0.00042 -0.00525 -0.00483 -2.08834 D31 -2.19298 -0.00003 0.00026 -0.00548 -0.00522 -2.19820 D32 1.95669 -0.00005 0.00046 -0.00599 -0.00554 1.95115 D33 -0.06340 -0.00003 0.00054 -0.00597 -0.00543 -0.06884 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.006291 0.001800 NO RMS Displacement 0.002099 0.001200 NO Predicted change in Energy=-1.028759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825862 6.679413 -1.346660 2 6 0 -4.363951 4.142614 -0.245245 3 6 0 -5.364676 4.983661 -0.548643 4 6 0 -5.088683 6.283012 -1.124695 5 1 0 -3.602647 7.665940 -1.781856 6 1 0 -4.560435 3.151741 0.192803 7 1 0 -6.418045 4.720084 -0.373110 8 1 0 -5.949552 6.922901 -1.368280 9 6 0 -2.642308 5.847838 -1.025407 10 1 0 -2.011946 6.413674 -0.283908 11 1 0 -2.020491 5.746585 -1.957764 12 6 0 -2.934710 4.460482 -0.473486 13 1 0 -2.386262 4.331324 0.500674 14 1 0 -2.516207 3.688813 -1.178158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817446 0.000000 3 C 2.424944 1.341962 0.000000 4 C 1.342058 2.424866 1.447868 0.000000 5 H 1.101117 3.918493 3.438049 2.133695 0.000000 6 H 3.918420 1.101055 2.133653 3.437980 5.019426 7 H 3.392076 2.137551 1.099941 2.185137 4.311508 8 H 2.137712 3.391952 2.185072 1.099949 2.496220 9 C 1.481729 2.545682 2.895754 2.486762 2.190882 10 H 2.119045 3.269730 3.654561 3.192226 2.518402 11 H 2.122022 3.316209 3.708267 3.224214 2.493609 12 C 2.545631 1.481845 2.486785 2.895736 3.526036 13 H 3.316415 2.122088 3.224524 3.708637 4.220095 14 H 3.269140 2.119061 3.191660 3.653815 4.166815 6 7 8 9 10 6 H 0.000000 7 H 2.496131 0.000000 8 H 4.311412 2.462164 0.000000 9 C 3.525931 3.994184 3.494451 0.000000 10 H 4.166805 4.721219 4.115813 1.125765 0.000000 11 H 4.220127 4.785740 4.143516 1.125254 1.801908 12 C 2.190829 3.494437 3.994175 1.521470 2.168500 13 H 2.492635 4.143658 4.786052 2.166632 2.256516 14 H 2.519296 4.115332 4.720523 2.168092 2.911843 11 12 13 14 11 H 0.000000 12 C 2.166318 0.000000 13 H 2.860186 1.125373 0.000000 14 H 2.255647 1.125691 1.802271 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 -0.123699 -1.408811 0.005893 2 6 0 -0.126114 1.408608 -0.006145 3 6 0 -1.279627 0.722850 -0.008394 4 6 0 -1.278428 -0.724916 0.008726 5 1 0 -0.109307 -2.509784 0.016305 6 1 0 -0.113356 2.509518 -0.018656 7 1 0 -2.256045 1.229074 -0.023074 8 1 0 -2.254071 -1.232657 0.023041 9 6 0 1.207931 -0.759486 -0.019825 10 1 0 1.743289 -1.102990 -0.948666 11 1 0 1.804852 -1.147328 0.851645 12 6 0 1.206696 0.761462 0.019982 13 1 0 1.803237 1.150628 -0.851313 14 1 0 1.740843 1.105295 0.949307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1442871 5.0140180 2.6259847 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 131.5863839879 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000086 -0.000018 -0.001065 Ang= -0.12 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) = 0.279474558378E-01 A.U. after 9 cycles NFock= 8 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 -0.000047469 0.000016489 0.000015407 2 6 0.000148078 -0.000000586 0.000068086 3 6 -0.000067783 -0.000052296 -0.000022305 4 6 0.000045324 0.000109211 0.000001109 5 1 -0.000009015 -0.000027936 -0.000038087 6 1 -0.000020847 -0.000031343 -0.000005086 7 1 -0.000029148 0.000009751 0.000024094 8 1 -0.000010480 0.000003766 -0.000038891 9 6 0.000120985 0.000097912 0.000024388 10 1 -0.000095230 -0.000045089 0.000004927 11 1 0.000019764 0.000009258 -0.000002036 12 6 -0.000001739 -0.000104486 0.000054344 13 1 -0.000005078 0.000000233 -0.000093883 14 1 -0.000047361 0.000015117 0.000007933 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148078 RMS 0.000053391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101554 RMS 0.000028417 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 4 5 6 7 8 9 DE= -1.61D-06 DEPred=-1.03D-06 R= 1.57D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 2.4000D+00 5.7134D-02 Trust test= 1.57D+00 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00049 0.00755 0.01031 0.01334 0.01727 Eigenvalues --- 0.02141 0.02482 0.03568 0.03997 0.05494 Eigenvalues --- 0.05741 0.09893 0.09986 0.10316 0.11137 Eigenvalues --- 0.15730 0.15916 0.16090 0.16501 0.19817 Eigenvalues --- 0.21706 0.22265 0.28697 0.33265 0.33605 Eigenvalues --- 0.33717 0.33823 0.34739 0.35031 0.35272 Eigenvalues --- 0.37130 0.37315 0.40747 0.47760 0.64388 Eigenvalues --- 0.90591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.25969476D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.12116 -1.56051 -0.41247 -0.14818 Iteration 1 RMS(Cart)= 0.01546401 RMS(Int)= 0.00013102 Iteration 2 RMS(Cart)= 0.00015164 RMS(Int)= 0.00003328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53612 -0.00003 -0.00017 -0.00002 -0.00017 2.53595 R2 2.08081 -0.00001 -0.00030 -0.00020 -0.00050 2.08031 R3 2.80006 0.00004 -0.00028 0.00004 -0.00025 2.79981 R4 2.53594 0.00010 -0.00079 0.00007 -0.00070 2.53524 R5 2.08069 0.00003 -0.00025 -0.00011 -0.00036 2.08033 R6 2.80028 -0.00004 0.00079 0.00045 0.00122 2.80150 R7 2.73607 0.00010 -0.00093 -0.00029 -0.00119 2.73489 R8 2.07859 0.00003 -0.00021 0.00011 -0.00010 2.07849 R9 2.07860 0.00002 -0.00020 0.00004 -0.00015 2.07845 R10 2.12739 -0.00007 0.00061 0.00036 0.00096 2.12835 R11 2.12642 0.00001 0.00048 0.00020 0.00068 2.12710 R12 2.87516 0.00007 -0.00153 -0.00094 -0.00250 2.87266 R13 2.12665 -0.00008 0.00014 -0.00039 -0.00025 2.12640 R14 2.12725 -0.00003 0.00086 0.00043 0.00129 2.12854 A1 2.11852 -0.00001 0.00010 -0.00005 0.00008 2.11861 A2 2.15314 0.00001 -0.00047 -0.00014 -0.00070 2.15244 A3 2.01151 0.00000 0.00036 0.00017 0.00056 2.01207 A4 2.11868 -0.00001 0.00069 0.00049 0.00122 2.11990 A5 2.15314 0.00000 -0.00029 -0.00055 -0.00091 2.15223 A6 2.01135 0.00002 -0.00039 0.00004 -0.00032 2.01103 A7 2.10626 -0.00001 0.00009 -0.00003 0.00003 2.10629 A8 2.12690 0.00001 -0.00033 -0.00024 -0.00056 2.12635 A9 2.05002 0.00000 0.00024 0.00027 0.00053 2.05055 A10 2.10626 -0.00001 0.00020 -0.00001 0.00017 2.10643 A11 2.12702 0.00000 0.00000 -0.00025 -0.00024 2.12678 A12 2.04991 0.00002 -0.00021 0.00026 0.00007 2.04998 A13 1.88387 0.00000 -0.00123 -0.00053 -0.00172 1.88215 A14 1.88836 -0.00001 0.00206 0.00145 0.00356 1.89192 A15 2.02293 0.00001 0.00019 -0.00047 -0.00043 2.02250 A16 1.85621 0.00002 -0.00172 -0.00130 -0.00303 1.85318 A17 1.90392 -0.00002 0.00051 0.00047 0.00102 1.90494 A18 1.90151 0.00000 0.00001 0.00028 0.00032 1.90183 A19 2.02287 0.00000 -0.00028 -0.00003 -0.00045 2.02243 A20 1.88820 0.00001 0.00064 0.00127 0.00195 1.89015 A21 1.88383 -0.00001 -0.00044 -0.00140 -0.00180 1.88203 A22 1.90181 -0.00001 -0.00026 -0.00043 -0.00065 1.90117 A23 1.90345 0.00001 0.00043 0.00067 0.00114 1.90458 A24 1.85669 0.00000 -0.00007 -0.00009 -0.00018 1.85651 D1 -3.13896 -0.00001 0.00035 0.00059 0.00094 -3.13801 D2 0.00165 0.00000 -0.00073 0.00015 -0.00058 0.00106 D3 -0.00439 0.00001 -0.00267 -0.00249 -0.00515 -0.00954 D4 3.13621 0.00002 -0.00375 -0.00293 -0.00668 3.12954 D5 -2.09400 0.00002 0.00965 0.01657 0.02623 -2.06777 D6 2.18724 0.00001 0.01124 0.01762 0.02885 2.21609 D7 0.04643 0.00001 0.00948 0.01644 0.02592 0.07236 D8 1.04096 0.00004 0.00680 0.01366 0.02048 1.06144 D9 -0.96099 0.00002 0.00840 0.01471 0.02310 -0.93789 D10 -3.10179 0.00002 0.00663 0.01354 0.02017 -3.08162 D11 -3.14118 0.00001 -0.00147 0.00073 -0.00074 3.14126 D12 0.00034 0.00001 -0.00253 0.00018 -0.00234 -0.00200 D13 -0.00527 -0.00001 0.00018 -0.00311 -0.00292 -0.00819 D14 3.13626 0.00000 -0.00087 -0.00366 -0.00453 3.13173 D15 0.04727 0.00002 0.00674 0.01705 0.02379 0.07105 D16 2.18830 0.00001 0.00670 0.01747 0.02416 2.21246 D17 -2.09248 0.00001 0.00672 0.01729 0.02402 -2.06846 D18 -3.09968 0.00000 0.00831 0.01342 0.02173 -3.07795 D19 -0.95865 0.00000 0.00827 0.01384 0.02211 -0.93655 D20 1.04376 -0.00001 0.00829 0.01366 0.02196 1.06572 D21 -0.01844 -0.00001 -0.00256 -0.00495 -0.00750 -0.02594 D22 3.12410 -0.00002 -0.00152 -0.00452 -0.00604 3.11806 D23 3.12322 -0.00001 -0.00156 -0.00442 -0.00597 3.11726 D24 -0.01742 -0.00002 -0.00052 -0.00400 -0.00451 -0.02193 D25 -0.06434 -0.00002 -0.01093 -0.02246 -0.03340 -0.09774 D26 -2.19818 -0.00003 -0.01138 -0.02378 -0.03515 -2.23332 D27 2.06502 -0.00002 -0.01138 -0.02380 -0.03520 2.02983 D28 2.06548 -0.00002 -0.01203 -0.02313 -0.03517 2.03032 D29 -0.06835 -0.00003 -0.01247 -0.02444 -0.03691 -0.10526 D30 -2.08834 -0.00003 -0.01248 -0.02447 -0.03696 -2.12530 D31 -2.19820 -0.00001 -0.01379 -0.02427 -0.03805 -2.23624 D32 1.95115 -0.00002 -0.01423 -0.02558 -0.03979 1.91136 D33 -0.06884 -0.00001 -0.01424 -0.02561 -0.03984 -0.10868 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.045878 0.001800 NO RMS Displacement 0.015470 0.001200 NO Predicted change in Energy=-5.438060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826109 6.675693 -1.354171 2 6 0 -4.364057 4.145482 -0.239047 3 6 0 -5.364278 4.986321 -0.543050 4 6 0 -5.088725 6.280153 -1.130052 5 1 0 -3.603249 7.658628 -1.796948 6 1 0 -4.558944 3.158557 0.208050 7 1 0 -6.417110 4.725360 -0.360843 8 1 0 -5.949634 6.917785 -1.378986 9 6 0 -2.642670 5.850041 -1.018164 10 1 0 -2.030377 6.416498 -0.261383 11 1 0 -1.999709 5.759889 -1.937664 12 6 0 -2.935355 4.458209 -0.481523 13 1 0 -2.373398 4.313051 0.482481 14 1 0 -2.532161 3.692414 -1.202435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816888 0.000000 3 C 2.424430 1.341592 0.000000 4 C 1.341969 2.424016 1.447240 0.000000 5 H 1.100854 3.917662 3.437253 2.133444 0.000000 6 H 3.917631 1.100863 2.133878 3.437375 5.018367 7 H 3.391723 2.136848 1.099889 2.184873 4.310948 8 H 2.137424 3.391044 2.184487 1.099867 2.495809 9 C 1.481596 2.544744 2.894632 2.486101 2.190936 10 H 2.118023 3.256390 3.638631 3.182242 2.524831 11 H 2.124829 3.328927 3.723397 3.234954 2.489247 12 C 2.544051 1.482492 2.486435 2.894317 3.524075 13 H 3.326521 2.124007 3.232704 3.720585 4.230983 14 H 3.255346 2.118781 3.182746 3.638358 4.151087 6 7 8 9 10 6 H 0.000000 7 H 2.496256 0.000000 8 H 4.310974 2.462088 0.000000 9 C 3.524173 3.992916 3.493748 0.000000 10 H 4.150687 4.702475 4.106202 1.126275 0.000000 11 H 4.233285 4.803129 4.153884 1.125614 1.800555 12 C 2.191039 3.494074 3.992597 1.520147 2.168488 13 H 2.486923 4.151242 4.799913 2.164898 2.257318 14 H 2.526326 4.107078 4.702479 2.168300 2.925406 11 12 13 14 11 H 0.000000 12 C 2.165676 0.000000 13 H 2.844308 1.125242 0.000000 14 H 2.257990 1.126376 1.802592 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 -0.115455 -1.409076 0.010058 2 6 0 -0.134393 1.407682 -0.009207 3 6 0 -1.283511 0.715305 -0.012548 4 6 0 -1.273906 -0.731682 0.012726 5 1 0 -0.094782 -2.509624 0.025747 6 1 0 -0.126715 2.508348 -0.028543 7 1 0 -2.262514 1.216203 -0.032786 8 1 0 -2.246463 -1.244991 0.031603 9 6 0 1.211746 -0.751762 -0.029967 10 1 0 1.731469 -1.080886 -0.973397 11 1 0 1.830131 -1.147601 0.823215 12 6 0 1.202020 0.767173 0.029950 13 1 0 1.812099 1.170131 -0.825384 14 1 0 1.717766 1.102580 0.973469 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1477168 5.0151475 2.6277422 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 131.6013942606 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000666 -0.000063 -0.002831 Ang= -0.33 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) = 0.279385902248E-01 A.U. after 10 cycles NFock= 9 Conv=0.64D-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 0.000111200 0.000089184 0.000039452 2 6 0.001101206 -0.000181545 0.000247879 3 6 -0.000566651 -0.000385319 0.000022409 4 6 -0.000072669 0.000617417 -0.000165334 5 1 0.000038622 0.000093113 -0.000155222 6 1 -0.000090787 -0.000122466 -0.000018966 7 1 -0.000120251 0.000071325 0.000096202 8 1 -0.000085493 0.000018487 -0.000155798 9 6 0.000836910 0.000854361 -0.000257062 10 1 -0.000265301 -0.000117429 0.000026751 11 1 -0.000331220 0.000002100 0.000077042 12 6 -0.000326378 -0.001116912 0.000110281 13 1 -0.000056624 -0.000075727 -0.000066094 14 1 -0.000172564 0.000253412 0.000198461 ------------------------------------------------------------------- Cartesian Forces: Max 0.001116912 RMS 0.000363228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000905524 RMS 0.000195441 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 4 5 6 7 8 9 10 DE= -8.87D-06 DEPred=-5.44D-06 R= 1.63D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4000D+00 4.1573D-01 Trust test= 1.63D+00 RLast= 1.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00006 0.00759 0.01051 0.01327 0.01747 Eigenvalues --- 0.02216 0.02487 0.03657 0.04043 0.05541 Eigenvalues --- 0.06529 0.09906 0.10186 0.10468 0.11139 Eigenvalues --- 0.15806 0.16069 0.16182 0.16538 0.19899 Eigenvalues --- 0.21840 0.22268 0.28694 0.33481 0.33607 Eigenvalues --- 0.33716 0.33874 0.34741 0.35465 0.36242 Eigenvalues --- 0.37371 0.37568 0.42081 0.48124 0.71150 Eigenvalues --- 1.60662 Eigenvalue 1 is 5.72D-05 Eigenvector: D33 D32 D31 D30 D29 1 0.28517 0.28284 0.26823 0.26707 0.26474 D27 D26 D28 D25 D6 1 0.25888 0.25655 0.25013 0.24194 -0.20240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.68686083D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.40715 0.00000 0.26394 -0.89800 -0.77309 Iteration 1 RMS(Cart)= 0.06805856 RMS(Int)= 0.00253364 Iteration 2 RMS(Cart)= 0.00292843 RMS(Int)= 0.00069574 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00069573 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069573 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53595 0.00025 -0.00055 0.00099 0.00075 2.53670 R2 2.08031 0.00015 -0.00082 -0.00050 -0.00132 2.07900 R3 2.79981 0.00016 -0.00146 0.00007 -0.00173 2.79808 R4 2.53524 0.00074 -0.00069 -0.00056 -0.00086 2.53438 R5 2.08033 0.00012 -0.00107 -0.00076 -0.00183 2.07850 R6 2.80150 -0.00041 0.00150 0.00244 0.00368 2.80518 R7 2.73489 0.00077 -0.00293 -0.00162 -0.00386 2.73103 R8 2.07849 0.00011 -0.00042 -0.00006 -0.00048 2.07801 R9 2.07845 0.00011 -0.00055 -0.00011 -0.00067 2.07778 R10 2.12835 -0.00019 0.00308 0.00208 0.00515 2.13351 R11 2.12710 -0.00025 0.00100 0.00110 0.00210 2.12920 R12 2.87266 0.00091 -0.00447 -0.00402 -0.00918 2.86348 R13 2.12640 -0.00008 0.00052 -0.00068 -0.00016 2.12624 R14 2.12854 -0.00036 0.00299 0.00267 0.00566 2.13420 A1 2.11861 0.00003 0.00055 0.00027 0.00157 2.12017 A2 2.15244 -0.00003 -0.00170 -0.00153 -0.00498 2.14746 A3 2.01207 0.00000 0.00110 0.00117 0.00302 2.01509 A4 2.11990 -0.00008 0.00352 0.00237 0.00661 2.12652 A5 2.15223 0.00002 -0.00207 -0.00232 -0.00591 2.14632 A6 2.01103 0.00006 -0.00145 -0.00010 -0.00082 2.01021 A7 2.10629 -0.00001 0.00037 -0.00005 -0.00025 2.10605 A8 2.12635 0.00007 -0.00128 -0.00116 -0.00218 2.12417 A9 2.05055 -0.00006 0.00091 0.00121 0.00238 2.05293 A10 2.10643 -0.00008 0.00050 -0.00001 -0.00015 2.10628 A11 2.12678 0.00003 -0.00040 -0.00066 -0.00075 2.12604 A12 2.04998 0.00005 -0.00010 0.00066 0.00088 2.05086 A13 1.88215 -0.00001 -0.00372 -0.00255 -0.00532 1.87683 A14 1.89192 -0.00015 0.00636 0.00682 0.01409 1.90601 A15 2.02250 0.00010 -0.00009 -0.00220 -0.00523 2.01727 A16 1.85318 0.00014 -0.00756 -0.00586 -0.01374 1.83943 A17 1.90494 -0.00006 0.00409 0.00315 0.00797 1.91291 A18 1.90183 -0.00001 0.00014 0.00020 0.00121 1.90304 A19 2.02243 0.00001 -0.00088 -0.00111 -0.00485 2.01758 A20 1.89015 -0.00005 0.00307 0.00569 0.00966 1.89981 A21 1.88203 -0.00001 -0.00429 -0.00560 -0.00898 1.87305 A22 1.90117 0.00006 0.00019 -0.00095 0.00010 1.90127 A23 1.90458 0.00000 0.00223 0.00219 0.00510 1.90969 A24 1.85651 0.00000 -0.00031 -0.00017 -0.00081 1.85570 D1 -3.13801 -0.00003 0.00133 -0.00378 -0.00250 -3.14051 D2 0.00106 0.00001 -0.00176 -0.00470 -0.00643 -0.00536 D3 -0.00954 0.00002 -0.01117 -0.01236 -0.02344 -0.03298 D4 3.12954 0.00007 -0.01426 -0.01327 -0.02737 3.10217 D5 -2.06777 0.00005 0.04601 0.06585 0.11200 -1.95577 D6 2.21609 -0.00004 0.05352 0.07056 0.12374 2.33983 D7 0.07236 0.00002 0.04839 0.06646 0.11468 0.18703 D8 1.06144 0.00010 0.03422 0.05775 0.09222 1.15365 D9 -0.93789 0.00001 0.04172 0.06246 0.10396 -0.83393 D10 -3.08162 0.00007 0.03659 0.05835 0.09489 -2.98673 D11 3.14126 0.00006 0.00061 -0.00171 -0.00114 3.14012 D12 -0.00200 0.00007 -0.00554 -0.00373 -0.00922 -0.01123 D13 -0.00819 -0.00001 -0.00318 -0.00931 -0.01245 -0.02064 D14 3.13173 0.00000 -0.00933 -0.01134 -0.02053 3.11120 D15 0.07105 0.00005 0.04071 0.06357 0.10410 0.17516 D16 2.21246 0.00009 0.04276 0.06603 0.10843 2.32088 D17 -2.06846 0.00005 0.04176 0.06585 0.10771 -1.96075 D18 -3.07795 -0.00001 0.03714 0.05641 0.09352 -2.98443 D19 -0.93655 0.00002 0.03919 0.05887 0.09785 -0.83870 D20 1.06572 -0.00001 0.03819 0.05869 0.09713 1.16285 D21 -0.02594 -0.00004 -0.01355 -0.01920 -0.03256 -0.05850 D22 3.11806 -0.00008 -0.01059 -0.01833 -0.02879 3.08927 D23 3.11726 -0.00005 -0.00766 -0.01726 -0.02479 3.09247 D24 -0.02193 -0.00009 -0.00471 -0.01638 -0.02102 -0.04295 D25 -0.09774 -0.00007 -0.05991 -0.08723 -0.14709 -0.24482 D26 -2.23332 -0.00005 -0.06349 -0.09320 -0.15646 -2.38978 D27 2.02983 -0.00007 -0.06444 -0.09368 -0.15835 1.87148 D28 2.03032 -0.00006 -0.06166 -0.08968 -0.15157 1.87875 D29 -0.10526 -0.00004 -0.06524 -0.09565 -0.16094 -0.26621 D30 -2.12530 -0.00007 -0.06619 -0.09614 -0.16283 -2.28814 D31 -2.23624 0.00006 -0.06836 -0.09483 -0.16294 -2.39918 D32 1.91136 0.00009 -0.07193 -0.10080 -0.17231 1.73904 D33 -0.10868 0.00006 -0.07288 -0.10128 -0.17420 -0.28288 Item Value Threshold Converged? Maximum Force 0.000906 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.196814 0.001800 NO RMS Displacement 0.068203 0.001200 NO Predicted change in Energy=-2.405009D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825226 6.659152 -1.385736 2 6 0 -4.362108 4.157845 -0.211213 3 6 0 -5.361155 4.998314 -0.518072 4 6 0 -5.087890 6.267796 -1.152373 5 1 0 -3.602189 7.623115 -1.866750 6 1 0 -4.547900 3.187799 0.272796 7 1 0 -6.411331 4.748852 -0.308086 8 1 0 -5.948912 6.894164 -1.426659 9 6 0 -2.645087 5.860098 -0.984238 10 1 0 -2.112351 6.427532 -0.166402 11 1 0 -1.916419 5.818128 -1.842603 12 6 0 -2.938786 4.449272 -0.515821 13 1 0 -2.319489 4.231618 0.398004 14 1 0 -2.606933 3.714394 -1.306584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815010 0.000000 3 C 2.422870 1.341136 0.000000 4 C 1.342363 2.421660 1.445197 0.000000 5 H 1.100157 3.914892 3.435473 2.134135 0.000000 6 H 3.914496 1.099897 2.136544 3.436434 5.014385 7 H 3.390946 2.134945 1.099634 2.184378 4.310696 8 H 2.137042 3.388613 2.182942 1.099513 2.496429 9 C 1.480680 2.538384 2.887388 2.482292 2.191597 10 H 2.115270 3.196075 3.566660 3.138708 2.557386 11 H 2.135320 3.376295 3.780566 3.276713 2.469895 12 C 2.534975 1.484439 2.483812 2.886325 3.512605 13 H 3.367773 2.132811 3.267836 3.770111 4.275124 14 H 3.187805 2.115922 3.139417 3.563536 4.072152 6 7 8 9 10 6 H 0.000000 7 H 2.499337 0.000000 8 H 4.311395 2.463210 0.000000 9 C 3.513121 3.984550 3.490027 0.000000 10 H 4.076845 4.617280 4.065120 1.129002 0.000000 11 H 4.279981 4.868503 4.194265 1.126724 1.794272 12 C 2.191456 3.491628 3.983463 1.515290 2.172234 13 H 2.463950 4.184408 4.857084 2.160685 2.276730 14 H 2.557166 4.067007 4.614561 2.170117 2.984250 11 12 13 14 11 H 0.000000 12 C 2.163181 0.000000 13 H 2.774852 1.125157 0.000000 14 H 2.278118 1.129371 1.804374 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 -0.085528 -1.409249 0.027881 2 6 0 -0.161171 1.404293 -0.022578 3 6 0 -1.295587 0.688981 -0.031228 4 6 0 -1.257349 -0.754442 0.029315 5 1 0 -0.041171 -2.507603 0.072550 6 1 0 -0.167730 2.503178 -0.069289 7 1 0 -2.282737 1.171489 -0.074978 8 1 0 -2.218632 -1.286614 0.070020 9 6 0 1.222549 -0.723137 -0.075073 10 1 0 1.670790 -0.993736 -1.075324 11 1 0 1.926774 -1.150477 0.693663 12 6 0 1.184175 0.784344 0.073692 13 1 0 1.853368 1.245182 -0.704632 14 1 0 1.616800 1.073843 1.075942 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1597796 5.0231387 2.6385142 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 131.6720177986 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.002966 -0.000131 -0.009696 Ang= -1.16 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) = 0.279241531672E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-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 -0.000267880 0.000617673 0.000038471 2 6 0.003508140 -0.000139728 0.000632762 3 6 -0.001716973 -0.002165075 0.000523504 4 6 0.000232453 0.002512302 -0.000996526 5 1 0.000050976 0.000385913 -0.000328505 6 1 -0.000566150 -0.000463826 0.000014626 7 1 -0.000429737 0.000360918 0.000424791 8 1 -0.000349888 0.000005306 -0.000599551 9 6 0.004140690 0.003597746 -0.000679441 10 1 -0.001336246 -0.000972986 -0.000062978 11 1 -0.001582239 -0.000267838 0.000051200 12 6 -0.000897096 -0.004835300 0.000178562 13 1 -0.000430492 -0.000015736 -0.000270938 14 1 -0.000355557 0.001380631 0.001074023 ------------------------------------------------------------------- Cartesian Forces: Max 0.004835300 RMS 0.001494030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356394 RMS 0.000738076 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 10 11 DE= -1.44D-05 DEPred=-2.41D-05 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 6.09D-01 DXNew= 2.4000D+00 1.8259D+00 Trust test= 6.00D-01 RLast= 6.09D-01 DXMaxT set to 1.83D+00 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00016 0.00759 0.01054 0.01329 0.01754 Eigenvalues --- 0.02220 0.02479 0.03703 0.04027 0.05533 Eigenvalues --- 0.06553 0.09881 0.10135 0.10677 0.11190 Eigenvalues --- 0.15803 0.16073 0.16283 0.16548 0.19859 Eigenvalues --- 0.21689 0.22255 0.28735 0.33505 0.33606 Eigenvalues --- 0.33717 0.33895 0.34895 0.35490 0.36245 Eigenvalues --- 0.37371 0.37625 0.42108 0.48222 0.71340 Eigenvalues --- 1.85954 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.98673929D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.59855 -3.04365 6.71460 -2.80823 -0.46127 Iteration 1 RMS(Cart)= 0.06770619 RMS(Int)= 0.00244348 Iteration 2 RMS(Cart)= 0.00287685 RMS(Int)= 0.00056422 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00056422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53670 0.00049 0.00009 -0.00051 -0.00069 2.53601 R2 2.07900 0.00049 0.00174 -0.00049 0.00125 2.08025 R3 2.79808 0.00107 0.00143 0.00065 0.00235 2.80043 R4 2.53438 0.00205 0.00123 0.00040 0.00132 2.53570 R5 2.07850 0.00051 0.00173 -0.00003 0.00170 2.08020 R6 2.80518 -0.00114 -0.00423 0.00098 -0.00302 2.80216 R7 2.73103 0.00313 0.00441 -0.00034 0.00351 2.73453 R8 2.07801 0.00041 0.00025 0.00019 0.00044 2.07845 R9 2.07778 0.00043 0.00056 0.00001 0.00057 2.07835 R10 2.13351 -0.00117 -0.00489 -0.00013 -0.00502 2.12848 R11 2.12920 -0.00105 -0.00233 0.00017 -0.00216 2.12704 R12 2.86348 0.00336 0.00990 -0.00113 0.00934 2.87282 R13 2.12624 -0.00045 0.00087 -0.00076 0.00011 2.12635 R14 2.13420 -0.00175 -0.00559 0.00007 -0.00552 2.12869 A1 2.12017 0.00006 -0.00087 -0.00027 -0.00174 2.11843 A2 2.14746 -0.00023 0.00379 -0.00017 0.00501 2.15247 A3 2.01509 0.00017 -0.00260 0.00034 -0.00287 2.01222 A4 2.12652 -0.00056 -0.00622 0.00022 -0.00659 2.11992 A5 2.14632 0.00014 0.00527 -0.00092 0.00563 2.15195 A6 2.01021 0.00041 0.00106 0.00060 0.00107 2.01127 A7 2.10605 0.00003 0.00005 -0.00009 0.00042 2.10647 A8 2.12417 0.00027 0.00238 0.00000 0.00215 2.12632 A9 2.05293 -0.00029 -0.00241 0.00008 -0.00254 2.05039 A10 2.10628 -0.00022 -0.00024 -0.00001 0.00025 2.10653 A11 2.12604 0.00011 0.00115 -0.00025 0.00066 2.12669 A12 2.05086 0.00012 -0.00090 0.00026 -0.00089 2.04996 A13 1.87683 0.00007 0.00625 0.00035 0.00582 1.88265 A14 1.90601 -0.00052 -0.01468 0.00129 -0.01412 1.89190 A15 2.01727 0.00037 0.00376 -0.00111 0.00502 2.02229 A16 1.83943 0.00077 0.01403 -0.00037 0.01394 1.85337 A17 1.91291 -0.00057 -0.00671 -0.00075 -0.00808 1.90483 A18 1.90304 -0.00008 -0.00147 0.00065 -0.00152 1.90153 A19 2.01758 -0.00012 0.00305 -0.00047 0.00492 2.02250 A20 1.89981 -0.00017 -0.00961 0.00130 -0.00904 1.89078 A21 1.87305 0.00029 0.00966 -0.00060 0.00831 1.88136 A22 1.90127 0.00018 0.00135 -0.00080 -0.00012 1.90115 A23 1.90969 -0.00021 -0.00540 0.00029 -0.00571 1.90397 A24 1.85570 0.00004 0.00084 0.00037 0.00149 1.85719 D1 -3.14051 0.00005 -0.00136 0.00272 0.00139 -3.13912 D2 -0.00536 0.00012 0.00377 0.00282 0.00656 0.00120 D3 -0.03298 0.00018 0.02372 -0.00088 0.02279 -0.01018 D4 3.10217 0.00025 0.02885 -0.00078 0.02796 3.13013 D5 -1.95577 0.00038 -0.12119 0.01067 -0.11065 -2.06642 D6 2.33983 -0.00030 -0.13339 0.01027 -0.12286 2.21697 D7 0.18703 -0.00005 -0.12249 0.00919 -0.11322 0.07381 D8 1.15365 0.00051 -0.09750 0.00726 -0.09043 1.06322 D9 -0.83393 -0.00017 -0.10970 0.00686 -0.10264 -0.93658 D10 -2.98673 0.00007 -0.09880 0.00578 -0.09300 -3.07973 D11 3.14012 0.00015 -0.00018 0.00420 0.00401 -3.13906 D12 -0.01123 0.00024 0.00798 0.00290 0.01081 -0.00041 D13 -0.02064 -0.00006 0.01519 -0.00246 0.01269 -0.00795 D14 3.11120 0.00003 0.02335 -0.00376 0.01949 3.13069 D15 0.17516 0.00014 -0.11430 0.01076 -0.10348 0.07167 D16 2.32088 0.00016 -0.11794 0.01039 -0.10729 2.21359 D17 -1.96075 0.00027 -0.11686 0.01116 -0.10581 -2.06656 D18 -2.98443 -0.00006 -0.09984 0.00450 -0.09538 -3.07981 D19 -0.83870 -0.00004 -0.10349 0.00413 -0.09919 -0.93789 D20 1.16285 0.00007 -0.10240 0.00490 -0.09771 1.06514 D21 -0.05850 -0.00019 0.03532 -0.00289 0.03230 -0.02620 D22 3.08927 -0.00026 0.03040 -0.00298 0.02734 3.11662 D23 3.09247 -0.00029 0.02749 -0.00164 0.02575 3.11822 D24 -0.04295 -0.00036 0.02258 -0.00173 0.02080 -0.02215 D25 -0.24482 -0.00021 0.15906 -0.01336 0.14571 -0.09911 D26 -2.38978 -0.00005 0.16850 -0.01410 0.15422 -2.23556 D27 1.87148 -0.00008 0.16971 -0.01426 0.15566 2.02713 D28 1.87875 -0.00030 0.16470 -0.01429 0.15062 2.02937 D29 -0.26621 -0.00014 0.17414 -0.01503 0.15913 -0.10707 D30 -2.28814 -0.00017 0.17536 -0.01518 0.16057 -2.12757 D31 -2.39918 0.00026 0.17695 -0.01478 0.16200 -2.23719 D32 1.73904 0.00042 0.18639 -0.01552 0.17051 1.90955 D33 -0.28288 0.00039 0.18760 -0.01568 0.17194 -0.11094 Item Value Threshold Converged? Maximum Force 0.003356 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.194444 0.001800 NO RMS Displacement 0.067558 0.001200 NO Predicted change in Energy=-3.388521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826216 6.675629 -1.354397 2 6 0 -4.364094 4.145616 -0.238093 3 6 0 -5.364312 4.986829 -0.542149 4 6 0 -5.088802 6.280184 -1.129760 5 1 0 -3.603708 7.657941 -1.798649 6 1 0 -4.559292 3.157933 0.207028 7 1 0 -6.417210 4.725830 -0.360516 8 1 0 -5.949717 6.917263 -1.379859 9 6 0 -2.642375 5.850329 -1.017514 10 1 0 -2.030432 6.416677 -0.260263 11 1 0 -1.999042 5.760062 -1.936700 12 6 0 -2.935127 4.458296 -0.481192 13 1 0 -2.372056 4.312379 0.482018 14 1 0 -2.533393 3.693115 -1.203689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817164 0.000000 3 C 2.424362 1.341836 0.000000 4 C 1.341999 2.424181 1.447052 0.000000 5 H 1.100820 3.917901 3.437057 2.133338 0.000000 6 H 3.917861 1.100797 2.134053 3.437417 5.018561 7 H 3.391573 2.137036 1.099866 2.184587 4.310602 8 H 2.137356 3.391144 2.184270 1.099816 2.495545 9 C 1.481922 2.545164 2.894917 2.486439 2.191300 10 H 2.118732 3.256407 3.638499 3.182496 2.526373 11 H 2.125066 3.329440 3.723937 3.235474 2.489168 12 C 2.544227 1.482839 2.486765 2.894517 3.524262 13 H 3.327455 2.124755 3.233789 3.721665 4.232162 14 H 3.254151 2.118631 3.182049 3.637102 4.149626 6 7 8 9 10 6 H 0.000000 7 H 2.496451 0.000000 8 H 4.310923 2.461705 0.000000 9 C 3.524638 3.993185 3.494017 0.000000 10 H 4.151254 4.702429 4.106686 1.126345 0.000000 11 H 4.233383 4.803561 4.154157 1.125579 1.800714 12 C 2.191461 3.494429 3.992728 1.520230 2.168534 13 H 2.488446 4.152598 4.801215 2.164939 2.257379 14 H 2.526027 4.106273 4.700792 2.167974 2.925887 11 12 13 14 11 H 0.000000 12 C 2.165492 0.000000 13 H 2.843436 1.125218 0.000000 14 H 2.257235 1.126453 1.803088 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 -0.115011 -1.409158 0.010331 2 6 0 -0.135006 1.407866 -0.009481 3 6 0 -1.283915 0.714671 -0.013103 4 6 0 -1.273706 -0.732117 0.012601 5 1 0 -0.094175 -2.509648 0.027393 6 1 0 -0.127996 2.508510 -0.026449 7 1 0 -2.263194 1.215004 -0.032713 8 1 0 -2.245997 -1.245774 0.032625 9 6 0 1.212286 -0.751352 -0.030473 10 1 0 1.731858 -1.079716 -0.974335 11 1 0 1.831202 -1.146975 0.822378 12 6 0 1.201909 0.767634 0.030152 13 1 0 1.813061 1.171194 -0.824101 14 1 0 1.715897 1.102138 0.975043 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1473733 5.0138841 2.6273664 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 131.5961432909 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.002934 0.000164 0.009499 Ang= 1.14 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) = 0.279380984970E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-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 0.000300118 -0.000047220 0.000107812 2 6 0.001123052 0.000103939 0.000008664 3 6 -0.000344154 -0.000728794 0.000128836 4 6 0.000066986 0.000688514 -0.000227828 5 1 0.000071229 0.000104975 -0.000135938 6 1 -0.000067915 -0.000092955 0.000076425 7 1 -0.000128746 0.000054741 0.000134628 8 1 -0.000116139 0.000060409 -0.000138403 9 6 0.000594808 0.000929379 -0.000224041 10 1 -0.000337247 -0.000112911 -0.000034779 11 1 -0.000319849 0.000037702 0.000072930 12 6 -0.000584176 -0.001134705 0.000046557 13 1 -0.000107244 -0.000102858 -0.000097174 14 1 -0.000150722 0.000239783 0.000282309 ------------------------------------------------------------------- Cartesian Forces: Max 0.001134705 RMS 0.000378821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000908268 RMS 0.000202633 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 4 5 6 7 8 9 10 11 12 DE= 1.39D-05 DEPred=-3.39D-06 R=-4.12D+00 Trust test=-4.12D+00 RLast= 6.03D-01 DXMaxT set to 9.13D-01 ITU= -1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00744 0.01208 0.01355 0.01826 Eigenvalues --- 0.02301 0.02433 0.03507 0.04043 0.05264 Eigenvalues --- 0.06472 0.09909 0.10163 0.10749 0.11158 Eigenvalues --- 0.15799 0.16110 0.16286 0.16494 0.20024 Eigenvalues --- 0.20604 0.22264 0.29523 0.32996 0.33513 Eigenvalues --- 0.33722 0.33877 0.35331 0.35625 0.37276 Eigenvalues --- 0.37523 0.40038 0.44488 0.49947 0.75879 Eigenvalues --- 1.65096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.94713352D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.32374 0.64068 -3.20063 6.48019 -3.24398 Iteration 1 RMS(Cart)= 0.00812834 RMS(Int)= 0.00046700 Iteration 2 RMS(Cart)= 0.00004149 RMS(Int)= 0.00046578 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53601 0.00018 0.00089 -0.00025 0.00043 2.53644 R2 2.08025 0.00016 0.00041 -0.00048 -0.00007 2.08018 R3 2.80043 -0.00017 -0.00064 0.00038 -0.00003 2.80040 R4 2.53570 0.00038 0.00019 -0.00006 -0.00013 2.53557 R5 2.08020 0.00013 -0.00013 0.00006 -0.00007 2.08014 R6 2.80216 -0.00071 -0.00057 0.00064 0.00025 2.80241 R7 2.73453 0.00091 0.00055 -0.00013 -0.00004 2.73449 R8 2.07845 0.00013 -0.00015 0.00010 -0.00005 2.07839 R9 2.07835 0.00016 -0.00004 0.00001 -0.00002 2.07833 R10 2.12848 -0.00026 0.00051 -0.00038 0.00012 2.12861 R11 2.12704 -0.00025 -0.00018 0.00058 0.00041 2.12744 R12 2.87282 0.00087 -0.00007 -0.00090 -0.00050 2.87232 R13 2.12635 -0.00012 0.00061 -0.00084 -0.00023 2.12613 R14 2.12869 -0.00040 0.00021 0.00041 0.00062 2.12931 A1 2.11843 0.00008 0.00076 -0.00011 0.00014 2.11857 A2 2.15247 -0.00008 -0.00120 -0.00043 -0.00046 2.15202 A3 2.01222 0.00000 0.00034 0.00046 0.00029 2.01251 A4 2.11992 -0.00009 0.00068 0.00014 0.00033 2.12025 A5 2.15195 0.00007 -0.00091 -0.00042 -0.00030 2.15164 A6 2.01127 0.00002 0.00021 0.00025 -0.00003 2.01124 A7 2.10647 -0.00004 -0.00038 -0.00006 -0.00006 2.10641 A8 2.12632 0.00006 0.00007 -0.00002 -0.00013 2.12620 A9 2.05039 -0.00002 0.00029 0.00008 0.00019 2.05058 A10 2.10653 -0.00011 -0.00055 0.00008 -0.00004 2.10649 A11 2.12669 0.00004 0.00029 -0.00009 -0.00001 2.12668 A12 2.04996 0.00007 0.00026 0.00001 0.00005 2.05002 A13 1.88265 -0.00007 0.00081 -0.00072 -0.00056 1.88209 A14 1.89190 -0.00016 0.00011 0.00174 0.00124 1.89314 A15 2.02229 0.00014 -0.00200 -0.00033 -0.00036 2.02194 A16 1.85337 0.00014 -0.00082 -0.00024 -0.00083 1.85254 A17 1.90483 -0.00004 0.00193 -0.00080 0.00062 1.90545 A18 1.90153 0.00001 0.00005 0.00035 -0.00017 1.90136 A19 2.02250 0.00002 -0.00188 -0.00043 -0.00039 2.02211 A20 1.89078 -0.00010 0.00079 0.00084 0.00105 1.89182 A21 1.88136 -0.00001 -0.00008 -0.00007 -0.00077 1.88058 A22 1.90115 0.00007 0.00140 -0.00100 -0.00016 1.90098 A23 1.90397 0.00004 0.00030 0.00072 0.00054 1.90451 A24 1.85719 -0.00003 -0.00046 -0.00003 -0.00026 1.85693 D1 -3.13912 -0.00001 -0.00632 0.00548 -0.00082 -3.13994 D2 0.00120 0.00001 -0.00508 0.00397 -0.00113 0.00007 D3 -0.01018 0.00003 -0.00076 -0.00192 -0.00273 -0.01292 D4 3.13013 0.00004 0.00048 -0.00343 -0.00304 3.12709 D5 -2.06642 0.00004 -0.00220 0.01593 0.01363 -2.05279 D6 2.21697 -0.00001 -0.00164 0.01569 0.01426 2.23123 D7 0.07381 0.00002 -0.00040 0.01409 0.01375 0.08756 D8 1.06322 0.00007 0.00305 0.00894 0.01182 1.07504 D9 -0.93658 0.00003 0.00360 0.00870 0.01246 -0.92412 D10 -3.07973 0.00005 0.00484 0.00710 0.01195 -3.06779 D11 -3.13906 0.00000 -0.00310 0.00248 -0.00060 -3.13966 D12 -0.00041 0.00004 -0.00200 0.00110 -0.00094 -0.00135 D13 -0.00795 -0.00002 0.00004 -0.00130 -0.00129 -0.00924 D14 3.13069 0.00003 0.00113 -0.00268 -0.00162 3.12907 D15 0.07167 0.00006 -0.00119 0.01349 0.01237 0.08404 D16 2.21359 0.00008 -0.00006 0.01253 0.01270 2.22630 D17 -2.06656 -0.00001 -0.00028 0.01289 0.01253 -2.05403 D18 -3.07981 0.00005 0.00181 0.00992 0.01172 -3.06808 D19 -0.93789 0.00007 0.00294 0.00896 0.01206 -0.92583 D20 1.06514 -0.00002 0.00272 0.00933 0.01189 1.07703 D21 -0.02620 -0.00004 0.00112 -0.00512 -0.00411 -0.03031 D22 3.11662 -0.00005 -0.00007 -0.00367 -0.00382 3.11280 D23 3.11822 -0.00008 0.00008 -0.00379 -0.00379 3.11443 D24 -0.02215 -0.00010 -0.00110 -0.00235 -0.00350 -0.02565 D25 -0.09911 -0.00008 0.00121 -0.01884 -0.01761 -0.11672 D26 -2.23556 -0.00001 0.00040 -0.01885 -0.01858 -2.25414 D27 2.02713 -0.00004 0.00001 -0.01866 -0.01848 2.00865 D28 2.02937 -0.00011 0.00236 -0.02065 -0.01812 2.01126 D29 -0.10707 -0.00005 0.00155 -0.02066 -0.01909 -0.12616 D30 -2.12757 -0.00007 0.00116 -0.02048 -0.01899 -2.14656 D31 -2.23719 0.00004 0.00245 -0.02118 -0.01886 -2.25605 D32 1.90955 0.00010 0.00165 -0.02119 -0.01984 1.88971 D33 -0.11094 0.00008 0.00125 -0.02100 -0.01974 -0.13068 Item Value Threshold Converged? Maximum Force 0.000908 0.000450 NO RMS Force 0.000203 0.000300 YES Maximum Displacement 0.023804 0.001800 NO RMS Displacement 0.008131 0.001200 NO Predicted change in Energy=-5.907929D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826143 6.674020 -1.358085 2 6 0 -4.363913 4.146974 -0.235052 3 6 0 -5.364094 4.988079 -0.539216 4 6 0 -5.088897 6.278890 -1.132488 5 1 0 -3.603704 7.654040 -1.807315 6 1 0 -4.558424 3.161369 0.214861 7 1 0 -6.416670 4.728658 -0.353663 8 1 0 -5.949933 6.914512 -1.385803 9 6 0 -2.642434 5.851807 -1.013349 10 1 0 -2.040012 6.418030 -0.248314 11 1 0 -1.988930 5.767139 -1.926134 12 6 0 -2.935454 4.456967 -0.485286 13 1 0 -2.365566 4.302309 0.472395 14 1 0 -2.541601 3.695288 -1.216286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817155 0.000000 3 C 2.424508 1.341766 0.000000 4 C 1.342226 2.424058 1.447031 0.000000 5 H 1.100784 3.917836 3.437208 2.133595 0.000000 6 H 3.917794 1.100760 2.134152 3.437395 5.018444 7 H 3.391774 2.136876 1.099839 2.184667 4.310887 8 H 2.137543 3.391011 2.184276 1.099803 2.495870 9 C 1.481906 2.544738 2.894523 2.486318 2.191453 10 H 2.118345 3.249367 3.630277 3.177550 2.530482 11 H 2.126138 3.335451 3.731248 3.240611 2.486365 12 C 2.543704 1.482972 2.486620 2.894061 3.523578 13 H 3.333010 2.125559 3.238026 3.728144 4.238416 14 H 3.246999 2.118409 3.177452 3.629151 4.141147 6 7 8 9 10 6 H 0.000000 7 H 2.496536 0.000000 8 H 4.310975 2.461933 0.000000 9 C 3.523914 3.992682 3.493940 0.000000 10 H 4.142797 4.692570 4.102177 1.126410 0.000000 11 H 4.239834 4.812067 4.159083 1.125794 1.800374 12 C 2.191531 3.494281 3.992185 1.519964 2.168812 13 H 2.485295 4.156391 4.808762 2.164494 2.258691 14 H 2.529985 4.102210 4.691361 2.168392 2.932897 11 12 13 14 11 H 0.000000 12 C 2.165295 0.000000 13 H 2.835581 1.125097 0.000000 14 H 2.258738 1.126781 1.803082 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 -0.112293 -1.409374 0.012352 2 6 0 -0.137447 1.407573 -0.010901 3 6 0 -1.285090 0.712423 -0.015289 4 6 0 -1.272363 -0.734242 0.014619 5 1 0 -0.089331 -2.509718 0.033362 6 1 0 -0.131923 2.508125 -0.031590 7 1 0 -2.265096 1.211122 -0.038392 8 1 0 -2.243704 -1.249548 0.037510 9 6 0 1.213396 -0.748878 -0.036024 10 1 0 1.724410 -1.070126 -0.987057 11 1 0 1.842202 -1.149001 0.807727 12 6 0 1.200361 0.769350 0.035412 13 1 0 1.818903 1.179640 -0.810114 14 1 0 1.705154 1.098393 0.987542 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1477669 5.0140796 2.6279339 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 131.5982413042 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000357 -0.000022 -0.000878 Ang= -0.11 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) = 0.279309159699E-01 A.U. after 10 cycles NFock= 9 Conv=0.26D-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 0.000038839 -0.000142611 0.000151811 2 6 0.001325186 0.000078579 0.000114290 3 6 -0.000400898 -0.000693620 0.000116091 4 6 0.000314607 0.000811162 -0.000298993 5 1 0.000063459 0.000114251 -0.000116346 6 1 -0.000090212 -0.000117184 0.000044044 7 1 -0.000154229 0.000077359 0.000148743 8 1 -0.000112332 0.000044594 -0.000180149 9 6 0.000786740 0.001032350 -0.000402348 10 1 -0.000374310 -0.000124117 0.000011563 11 1 -0.000458063 0.000037748 0.000161769 12 6 -0.000619473 -0.001382246 -0.000050274 13 1 -0.000113087 -0.000104945 -0.000061352 14 1 -0.000206228 0.000368680 0.000361151 ------------------------------------------------------------------- Cartesian Forces: Max 0.001382246 RMS 0.000445835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000968252 RMS 0.000228536 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 4 5 6 7 8 9 10 11 12 13 DE= -7.18D-06 DEPred=-5.91D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 7.20D-02 DXNew= 1.5354D+00 2.1612D-01 Trust test= 1.22D+00 RLast= 7.20D-02 DXMaxT set to 9.13D-01 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- -0.01215 0.00002 0.00723 0.01293 0.01512 Eigenvalues --- 0.02087 0.02241 0.03270 0.03788 0.04762 Eigenvalues --- 0.05945 0.09111 0.09861 0.10066 0.11132 Eigenvalues --- 0.15238 0.15781 0.16087 0.16390 0.18048 Eigenvalues --- 0.19950 0.22179 0.23735 0.29965 0.31508 Eigenvalues --- 0.33599 0.33719 0.33850 0.34297 0.36106 Eigenvalues --- 0.37328 0.37477 0.41909 0.45440 0.63772 Eigenvalues --- 0.81134 Eigenvalue 2 is 1.68D-05 Eigenvector: D31 D32 D33 D28 D29 1 0.26924 0.26780 0.25689 0.25536 0.25393 D30 D25 D26 D27 D18 1 0.24301 0.24244 0.24100 0.23008 -0.22277 Use linear search instead of GDIIS. RFO step: Lambda=-1.21494873D-02 EMin=-1.21493829D-02 I= 1 Eig= -1.21D-02 Dot1= -2.14D-05 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 2.14D-05. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.57D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06507169 RMS(Int)= 0.00693910 Iteration 2 RMS(Cart)= 0.00611740 RMS(Int)= 0.00205096 Iteration 3 RMS(Cart)= 0.00005130 RMS(Int)= 0.00204998 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00204998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53644 -0.00010 0.00000 0.04759 0.04643 2.58287 R2 2.08018 0.00016 0.00000 0.01114 0.01114 2.09132 R3 2.80040 -0.00015 0.00000 -0.07832 -0.07941 2.72099 R4 2.53557 0.00051 0.00000 -0.06586 -0.06477 2.47080 R5 2.08014 0.00014 0.00000 0.01201 0.01201 2.09214 R6 2.80241 -0.00080 0.00000 -0.08326 -0.08205 2.72036 R7 2.73449 0.00095 0.00000 0.05514 0.05507 2.78956 R8 2.07839 0.00015 0.00000 0.00109 0.00109 2.07949 R9 2.07833 0.00016 0.00000 0.01229 0.01229 2.09061 R10 2.12861 -0.00025 0.00000 -0.02228 -0.02228 2.10633 R11 2.12744 -0.00040 0.00000 0.04180 0.04180 2.16924 R12 2.87232 0.00097 0.00000 -0.01171 -0.01164 2.86067 R13 2.12613 -0.00010 0.00000 -0.00633 -0.00633 2.11979 R14 2.12931 -0.00056 0.00000 0.01994 0.01994 2.14924 A1 2.11857 0.00006 0.00000 0.03182 0.03195 2.15052 A2 2.15202 -0.00005 0.00000 -0.02457 -0.02525 2.12677 A3 2.01251 -0.00001 0.00000 -0.00759 -0.00740 2.00511 A4 2.12025 -0.00009 0.00000 0.00470 -0.00563 2.11462 A5 2.15164 0.00003 0.00000 0.03690 0.03355 2.18519 A6 2.01124 0.00005 0.00000 -0.03945 -0.04861 1.96263 A7 2.10641 -0.00003 0.00000 -0.01962 -0.01833 2.08807 A8 2.12620 0.00007 0.00000 -0.00792 -0.01086 2.11534 A9 2.05058 -0.00004 0.00000 0.02784 0.02456 2.07514 A10 2.10649 -0.00009 0.00000 -0.01319 -0.01368 2.09280 A11 2.12668 0.00002 0.00000 0.00891 0.00758 2.13426 A12 2.05002 0.00007 0.00000 0.00417 0.00288 2.05290 A13 1.88209 -0.00007 0.00000 -0.06166 -0.06220 1.81989 A14 1.89314 -0.00019 0.00000 0.01416 0.01283 1.90597 A15 2.02194 0.00015 0.00000 0.02947 0.02956 2.05149 A16 1.85254 0.00018 0.00000 -0.04906 -0.04943 1.80310 A17 1.90545 -0.00007 0.00000 0.04145 0.04226 1.94771 A18 1.90136 0.00001 0.00000 0.01765 0.01631 1.91767 A19 2.02211 -0.00002 0.00000 -0.00577 -0.00395 2.01815 A20 1.89182 -0.00011 0.00000 -0.04229 -0.04316 1.84867 A21 1.88058 0.00002 0.00000 0.03594 0.03243 1.91301 A22 1.90098 0.00009 0.00000 0.01382 0.01356 1.91455 A23 1.90451 0.00003 0.00000 0.07617 0.07315 1.97767 A24 1.85693 -0.00002 0.00000 -0.08673 -0.08590 1.77102 D1 -3.13994 0.00002 0.00000 -0.01513 -0.01398 3.12927 D2 0.00007 0.00003 0.00000 -0.10082 -0.10068 -0.10061 D3 -0.01292 0.00005 0.00000 -0.04475 -0.04427 -0.05718 D4 3.12709 0.00006 0.00000 -0.13045 -0.13097 2.99612 D5 -2.05279 0.00006 0.00000 -0.01987 -0.01908 -2.07188 D6 2.23123 -0.00002 0.00000 0.06204 0.06220 2.29343 D7 0.08756 0.00001 0.00000 0.00662 0.00692 0.09448 D8 1.07504 0.00009 0.00000 -0.04753 -0.04669 1.02835 D9 -0.92412 0.00002 0.00000 0.03437 0.03459 -0.88953 D10 -3.06779 0.00005 0.00000 -0.02104 -0.02069 -3.08848 D11 -3.13966 0.00002 0.00000 -0.24950 -0.25118 2.89235 D12 -0.00135 0.00006 0.00000 -0.14120 -0.14346 -0.14481 D13 -0.00924 -0.00002 0.00000 -0.00576 -0.00582 -0.01506 D14 3.12907 0.00002 0.00000 0.10254 0.10190 -3.05221 D15 0.08404 0.00007 0.00000 -0.03173 -0.03138 0.05266 D16 2.22630 0.00009 0.00000 -0.05101 -0.04944 2.17686 D17 -2.05403 0.00002 0.00000 -0.15531 -0.15454 -2.20856 D18 -3.06808 0.00003 0.00000 0.19829 0.19570 -2.87238 D19 -0.92583 0.00005 0.00000 0.17901 0.17764 -0.74819 D20 1.07703 -0.00002 0.00000 0.07471 0.07255 1.14958 D21 -0.03031 -0.00006 0.00000 0.04502 0.04485 0.01454 D22 3.11280 -0.00007 0.00000 0.12705 0.12756 -3.04282 D23 3.11443 -0.00010 0.00000 -0.05864 -0.06032 3.05411 D24 -0.02565 -0.00011 0.00000 0.02339 0.02239 -0.00326 D25 -0.11672 -0.00009 0.00000 0.02875 0.02832 -0.08840 D26 -2.25414 -0.00001 0.00000 0.07779 0.07721 -2.17692 D27 2.00865 -0.00005 0.00000 0.13181 0.13238 2.14103 D28 2.01126 -0.00013 0.00000 0.00100 0.00105 2.01231 D29 -0.12616 -0.00005 0.00000 0.05003 0.04995 -0.07621 D30 -2.14656 -0.00009 0.00000 0.10405 0.10512 -2.04144 D31 -2.25605 0.00005 0.00000 -0.02512 -0.02554 -2.28160 D32 1.88971 0.00013 0.00000 0.02392 0.02335 1.91307 D33 -0.13068 0.00009 0.00000 0.07794 0.07852 -0.05216 Item Value Threshold Converged? Maximum Force 0.000968 0.000450 NO RMS Force 0.000229 0.000300 YES Maximum Displacement 0.213043 0.001800 NO RMS Displacement 0.067294 0.001200 NO Predicted change in Energy=-2.170962D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.801445 6.679176 -1.374502 2 6 0 -4.362969 4.140246 -0.323320 3 6 0 -5.360424 4.939932 -0.597407 4 6 0 -5.089392 6.284488 -1.143114 5 1 0 -3.536537 7.669082 -1.792405 6 1 0 -4.508959 3.233417 0.294782 7 1 0 -6.395392 4.669512 -0.339273 8 1 0 -5.949344 6.968233 -1.273066 9 6 0 -2.678315 5.843999 -1.036386 10 1 0 -2.105902 6.442151 -0.290100 11 1 0 -1.964980 5.788882 -1.934059 12 6 0 -2.971663 4.449427 -0.525781 13 1 0 -2.475081 4.298715 0.468708 14 1 0 -2.485372 3.630821 -1.147814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.804720 0.000000 3 C 2.461556 1.307493 0.000000 4 C 1.366794 2.407805 1.476172 0.000000 5 H 1.106677 3.910740 3.493257 2.179458 0.000000 6 H 3.893627 1.107114 2.105513 3.422496 4.997707 7 H 3.440786 2.100267 1.100417 2.227093 4.391135 8 H 2.169634 3.378774 2.217509 1.106306 2.565646 9 C 1.439884 2.499860 2.864219 2.453307 2.153843 10 H 2.026567 3.224007 3.597639 3.107041 2.410186 11 H 2.116207 3.326084 3.746518 3.260855 2.454590 12 C 2.525994 1.439554 2.439652 2.869377 3.505652 13 H 3.289872 2.053422 3.142127 3.657306 4.195080 14 H 3.328048 2.112978 3.206657 3.717915 4.222321 6 7 8 9 10 6 H 0.000000 7 H 2.454185 0.000000 8 H 4.299035 2.520922 0.000000 9 C 3.455199 3.960057 3.466923 0.000000 10 H 4.051264 4.641593 4.001878 1.114623 0.000000 11 H 4.239099 4.839926 4.207487 1.147912 1.774604 12 C 2.124919 3.435861 3.971071 1.513804 2.185414 13 H 2.302557 4.019846 4.714934 2.166682 2.303562 14 H 2.516728 4.125637 4.811768 2.224365 2.963654 11 12 13 14 11 H 0.000000 12 C 2.188789 0.000000 13 H 2.872993 1.121747 0.000000 14 H 2.355040 1.137330 1.749094 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 0.502370 -1.332230 0.020809 2 6 0 -0.686224 1.208182 0.022993 3 6 0 -1.459800 0.154086 0.023953 4 6 0 -0.857349 -1.193517 0.013854 5 1 0 1.011488 -2.314836 0.025288 6 1 0 -1.089131 2.214196 -0.203509 7 1 0 -2.552439 0.248785 -0.065991 8 1 0 -1.539176 -2.059482 -0.081691 9 6 0 1.382640 -0.193986 -0.032008 10 1 0 1.961609 -0.337817 -0.973545 11 1 0 2.180548 -0.295400 0.786991 12 6 0 0.753059 1.181275 0.030349 13 1 0 1.076660 1.785807 -0.857423 14 1 0 1.142261 1.815885 0.890182 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1761422 5.1216278 2.6614456 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 132.0250244725 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977900 0.002560 -0.003625 -0.209027 Ang= 24.14 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) = 0.404752912706E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0020 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 -0.059634408 0.006113325 -0.003790284 2 6 0.004514363 -0.037644209 0.028870417 3 6 -0.033173177 0.053058091 -0.014886312 4 6 0.014962707 -0.001693671 0.000033190 5 1 -0.005845317 -0.002286410 0.001706888 6 1 -0.004586053 -0.006242725 -0.007607248 7 1 -0.001671862 0.003426083 -0.004017113 8 1 0.004876786 -0.005481770 -0.002959414 9 6 0.039573362 -0.016196815 -0.013239879 10 1 0.007882891 -0.000974357 0.011349673 11 1 -0.008273338 -0.003394077 0.007067882 12 6 0.039036513 -0.002469302 -0.004420585 13 1 0.005943251 0.004286836 0.006377133 14 1 -0.003605719 0.009499000 -0.004484348 ------------------------------------------------------------------- Cartesian Forces: Max 0.059634408 RMS 0.018637580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054769642 RMS 0.011567816 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 14 11 ITU= 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01559188 RMS(Int)= 0.00007252 Iteration 2 RMS(Cart)= 0.00007469 RMS(Int)= 0.00002574 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002574 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58287 -0.02813 0.00000 -0.02568 -0.02571 2.55715 R2 2.09132 -0.00409 0.00000 -0.00373 -0.00373 2.08758 R3 2.72099 0.04450 0.00000 0.04062 0.04064 2.76162 R4 2.47080 0.05477 0.00000 0.05000 0.04999 2.52079 R5 2.09214 0.00147 0.00000 0.00134 0.00134 2.09348 R6 2.72036 0.04081 0.00000 0.03726 0.03729 2.75765 R7 2.78956 -0.02154 0.00000 -0.01966 -0.01971 2.76985 R8 2.07949 -0.00021 0.00000 -0.00019 -0.00019 2.07929 R9 2.09061 -0.00683 0.00000 -0.00624 -0.00624 2.08438 R10 2.10633 0.01112 0.00000 0.01016 0.01016 2.11649 R11 2.16924 -0.01051 0.00000 -0.00959 -0.00959 2.15965 R12 2.86067 -0.00165 0.00000 -0.00151 -0.00146 2.85921 R13 2.11979 0.00771 0.00000 0.00704 0.00704 2.12683 R14 2.14924 -0.00593 0.00000 -0.00541 -0.00541 2.14383 A1 2.15052 -0.01204 0.00000 -0.01099 -0.01098 2.13954 A2 2.12677 0.01350 0.00000 0.01233 0.01230 2.13907 A3 2.00511 -0.00142 0.00000 -0.00130 -0.00128 2.00383 A4 2.11462 0.00205 0.00000 0.00187 0.00186 2.11648 A5 2.18519 -0.01022 0.00000 -0.00933 -0.00931 2.17589 A6 1.96263 0.00905 0.00000 0.00826 0.00825 1.97089 A7 2.08807 0.00285 0.00000 0.00260 0.00254 2.09061 A8 2.11534 0.00378 0.00000 0.00345 0.00348 2.11882 A9 2.07514 -0.00625 0.00000 -0.00571 -0.00568 2.06946 A10 2.09280 0.00545 0.00000 0.00498 0.00490 2.09770 A11 2.13426 -0.00257 0.00000 -0.00235 -0.00231 2.13195 A12 2.05290 -0.00273 0.00000 -0.00249 -0.00245 2.05045 A13 1.81989 0.00809 0.00000 0.00739 0.00736 1.82725 A14 1.90597 0.00209 0.00000 0.00191 0.00188 1.90785 A15 2.05149 -0.00478 0.00000 -0.00436 -0.00430 2.04720 A16 1.80310 0.00177 0.00000 0.00162 0.00161 1.80472 A17 1.94771 -0.00513 0.00000 -0.00468 -0.00469 1.94303 A18 1.91767 -0.00088 0.00000 -0.00080 -0.00083 1.91684 A19 2.01815 -0.00677 0.00000 -0.00618 -0.00609 2.01206 A20 1.84867 0.00667 0.00000 0.00609 0.00605 1.85472 A21 1.91301 0.00448 0.00000 0.00409 0.00403 1.91704 A22 1.91455 -0.00131 0.00000 -0.00120 -0.00121 1.91334 A23 1.97767 -0.00419 0.00000 -0.00382 -0.00385 1.97381 A24 1.77102 0.00311 0.00000 0.00284 0.00283 1.77385 D1 3.12927 0.00011 0.00000 0.00010 0.00011 3.12937 D2 -0.10061 0.00208 0.00000 0.00190 0.00190 -0.09871 D3 -0.05718 0.00134 0.00000 0.00123 0.00123 -0.05596 D4 2.99612 0.00331 0.00000 0.00302 0.00302 2.99914 D5 -2.07188 0.00301 0.00000 0.00275 0.00276 -2.06912 D6 2.29343 -0.00356 0.00000 -0.00325 -0.00325 2.29018 D7 0.09448 -0.00035 0.00000 -0.00032 -0.00032 0.09417 D8 1.02835 0.00385 0.00000 0.00352 0.00353 1.03188 D9 -0.88953 -0.00272 0.00000 -0.00248 -0.00248 -0.89202 D10 -3.08848 0.00049 0.00000 0.00045 0.00045 -3.08802 D11 2.89235 0.00681 0.00000 0.00622 0.00622 2.89856 D12 -0.14481 0.00289 0.00000 0.00264 0.00263 -0.14217 D13 -0.01506 0.00067 0.00000 0.00061 0.00060 -0.01446 D14 -3.05221 -0.00325 0.00000 -0.00297 -0.00298 -3.05519 D15 0.05266 0.00018 0.00000 0.00016 0.00016 0.05283 D16 2.17686 -0.00084 0.00000 -0.00076 -0.00077 2.17609 D17 -2.20856 0.00776 0.00000 0.00708 0.00709 -2.20148 D18 -2.87238 -0.00494 0.00000 -0.00451 -0.00452 -2.87690 D19 -0.74819 -0.00596 0.00000 -0.00544 -0.00545 -0.75364 D20 1.14958 0.00264 0.00000 0.00241 0.00241 1.15199 D21 0.01454 -0.00132 0.00000 -0.00121 -0.00121 0.01334 D22 -3.04282 -0.00318 0.00000 -0.00291 -0.00290 -3.04572 D23 3.05411 0.00310 0.00000 0.00283 0.00281 3.05692 D24 -0.00326 0.00123 0.00000 0.00112 0.00112 -0.00214 D25 -0.08840 0.00070 0.00000 0.00064 0.00063 -0.08777 D26 -2.17692 -0.00237 0.00000 -0.00216 -0.00217 -2.17910 D27 2.14103 -0.00300 0.00000 -0.00274 -0.00272 2.13831 D28 2.01231 0.00379 0.00000 0.00346 0.00346 2.01577 D29 -0.07621 0.00072 0.00000 0.00066 0.00066 -0.07555 D30 -2.04144 0.00009 0.00000 0.00008 0.00011 -2.04133 D31 -2.28160 0.00249 0.00000 0.00228 0.00227 -2.27933 D32 1.91307 -0.00057 0.00000 -0.00052 -0.00054 1.91253 D33 -0.05216 -0.00120 0.00000 -0.00110 -0.00109 -0.05325 Item Value Threshold Converged? Maximum Force 0.054770 0.000450 NO RMS Force 0.011568 0.000300 NO Maximum Displacement 0.052176 0.001800 NO RMS Displacement 0.015570 0.001200 NO Predicted change in Energy=-6.080554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818617 6.675718 -1.373063 2 6 0 -4.363368 4.130419 -0.317396 3 6 0 -5.373071 4.954762 -0.600890 4 6 0 -5.094505 6.287192 -1.144424 5 1 0 -3.564148 7.665738 -1.791955 6 1 0 -4.518149 3.221802 0.297204 7 1 0 -6.412477 4.695786 -0.349373 8 1 0 -5.949324 6.971339 -1.278027 9 6 0 -2.669133 5.838913 -1.035286 10 1 0 -2.092172 6.438068 -0.285271 11 1 0 -1.963017 5.786732 -1.932366 12 6 0 -2.953103 4.443538 -0.523863 13 1 0 -2.448357 4.295596 0.471139 14 1 0 -2.466335 3.632478 -1.150166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808867 0.000000 3 C 2.444231 1.333945 0.000000 4 C 1.353188 2.422851 1.465742 0.000000 5 H 1.104702 3.912999 3.469904 2.159092 0.000000 6 H 3.899830 1.107824 2.130871 3.436145 5.002327 7 H 3.419967 2.125914 1.100315 2.213985 4.360578 8 H 2.153214 3.392476 2.203897 1.103006 2.536804 9 C 1.461387 2.510926 2.877795 2.468865 2.170459 10 H 2.054357 3.237994 3.614431 3.126485 2.438028 11 H 2.132222 3.333645 3.754127 3.267649 2.472650 12 C 2.540253 1.459288 2.474577 2.893054 3.516250 13 H 3.308123 2.077580 3.183976 3.684915 4.210041 14 H 3.337613 2.130771 3.240255 3.735615 4.228981 6 7 8 9 10 6 H 0.000000 7 H 2.485793 0.000000 8 H 4.311454 2.501009 0.000000 9 C 3.470397 3.973643 3.478644 0.000000 10 H 4.070505 4.658829 4.018402 1.119997 0.000000 11 H 4.251888 4.847032 4.209762 1.142837 1.775906 12 C 2.148525 3.472945 3.991977 1.513031 2.185470 13 H 2.338232 4.067880 4.740881 2.167922 2.299828 14 H 2.544303 4.164605 4.826547 2.218711 2.959625 11 12 13 14 11 H 0.000000 12 C 2.183649 0.000000 13 H 2.869822 1.125471 0.000000 14 H 2.346482 1.134468 1.751765 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 -0.261624 -1.394780 0.020734 2 6 0 0.028893 1.399022 0.022427 3 6 0 -1.193435 0.864865 0.022390 4 6 0 -1.351186 -0.592336 0.013387 5 1 0 -0.334550 -2.497060 0.025783 6 1 0 0.187069 2.472918 -0.198937 7 1 0 -2.093157 1.492124 -0.065586 8 1 0 -2.374612 -0.992956 -0.080015 9 6 0 1.101538 -0.870626 -0.031253 10 1 0 1.531173 -1.289689 -0.976871 11 1 0 1.728145 -1.365394 0.786454 12 6 0 1.270115 0.631682 0.031326 13 1 0 1.864200 0.982780 -0.857762 14 1 0 1.925924 0.970315 0.892870 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1423733 5.0656997 2.6376299 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 131.7061628607 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964439 -0.000179 0.000313 0.264307 Ang= -30.65 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) = 0.342714870602E-01 A.U. after 11 cycles NFock= 10 Conv=0.14D-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 -0.028074712 0.001392932 -0.002237237 2 6 -0.007502534 -0.010550066 0.018368577 3 6 -0.003659606 0.021779661 -0.003747270 4 6 0.005604741 -0.004929490 0.001912245 5 1 -0.003471038 -0.001508886 0.001325492 6 1 -0.003942491 -0.003321813 -0.008870553 7 1 -0.000151595 0.001655460 -0.003350136 8 1 0.002199769 -0.003503486 -0.003339024 9 6 0.024243217 -0.004812015 -0.012797453 10 1 0.004474975 -0.001970381 0.007979195 11 1 -0.007712618 -0.002697958 0.005281461 12 6 0.019175979 -0.003816752 0.000036753 13 1 0.003135924 0.004104576 0.003914132 14 1 -0.004320011 0.008178218 -0.004476180 ------------------------------------------------------------------- Cartesian Forces: Max 0.028074712 RMS 0.009143893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020338923 RMS 0.005518036 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 -- RFO/linear search Update second derivatives using D2CorX and points 13 15 11 ITU= 0 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01927346 RMS(Int)= 0.00014592 Iteration 2 RMS(Cart)= 0.00015843 RMS(Int)= 0.00004495 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00004495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55715 -0.01350 0.00000 -0.03318 -0.03322 2.52393 R2 2.08758 -0.00265 0.00000 -0.00653 -0.00653 2.08106 R3 2.76162 0.01986 0.00000 0.04883 0.04884 2.81046 R4 2.52079 0.01257 0.00000 0.03090 0.03089 2.55168 R5 2.09348 -0.00165 0.00000 -0.00405 -0.00405 2.08944 R6 2.75765 0.02034 0.00000 0.05000 0.05004 2.80770 R7 2.76985 -0.01468 0.00000 -0.03609 -0.03615 2.73370 R8 2.07929 -0.00101 0.00000 -0.00249 -0.00249 2.07681 R9 2.08438 -0.00347 0.00000 -0.00854 -0.00854 2.07584 R10 2.11649 0.00659 0.00000 0.01621 0.01621 2.13270 R11 2.15965 -0.00879 0.00000 -0.02160 -0.02160 2.13805 R12 2.85921 -0.00169 0.00000 -0.00415 -0.00409 2.85512 R13 2.12683 0.00433 0.00000 0.01064 0.01064 2.13747 R14 2.14383 -0.00523 0.00000 -0.01286 -0.01286 2.13098 A1 2.13954 -0.00596 0.00000 -0.01464 -0.01463 2.12491 A2 2.13907 0.00570 0.00000 0.01402 0.01398 2.15305 A3 2.00383 0.00029 0.00000 0.00072 0.00074 2.00457 A4 2.11648 -0.00009 0.00000 -0.00022 -0.00026 2.11621 A5 2.17589 -0.00564 0.00000 -0.01387 -0.01385 2.16204 A6 1.97089 0.00663 0.00000 0.01630 0.01628 1.98716 A7 2.09061 0.00358 0.00000 0.00881 0.00873 2.09934 A8 2.11882 0.00107 0.00000 0.00263 0.00265 2.12147 A9 2.06946 -0.00430 0.00000 -0.01058 -0.01056 2.05890 A10 2.09770 0.00316 0.00000 0.00776 0.00765 2.10535 A11 2.13195 -0.00133 0.00000 -0.00328 -0.00324 2.12872 A12 2.05045 -0.00167 0.00000 -0.00411 -0.00407 2.04638 A13 1.82725 0.00713 0.00000 0.01753 0.01742 1.84468 A14 1.90785 0.00150 0.00000 0.00369 0.00362 1.91147 A15 2.04720 -0.00558 0.00000 -0.01372 -0.01364 2.03355 A16 1.80472 0.00167 0.00000 0.00411 0.00406 1.80878 A17 1.94303 -0.00389 0.00000 -0.00956 -0.00950 1.93353 A18 1.91684 0.00027 0.00000 0.00067 0.00062 1.91746 A19 2.01206 -0.00118 0.00000 -0.00289 -0.00278 2.00929 A20 1.85472 0.00358 0.00000 0.00881 0.00877 1.86349 A21 1.91704 0.00166 0.00000 0.00407 0.00395 1.92099 A22 1.91334 -0.00176 0.00000 -0.00432 -0.00434 1.90900 A23 1.97381 -0.00495 0.00000 -0.01216 -0.01222 1.96160 A24 1.77385 0.00375 0.00000 0.00922 0.00918 1.78304 D1 3.12937 -0.00002 0.00000 -0.00005 0.00001 3.12938 D2 -0.09871 0.00200 0.00000 0.00492 0.00494 -0.09378 D3 -0.05596 0.00118 0.00000 0.00290 0.00292 -0.05304 D4 2.99914 0.00320 0.00000 0.00786 0.00784 3.00699 D5 -2.06912 0.00244 0.00000 0.00600 0.00608 -2.06303 D6 2.29018 -0.00343 0.00000 -0.00842 -0.00843 2.28174 D7 0.09417 -0.00065 0.00000 -0.00159 -0.00159 0.09258 D8 1.03188 0.00339 0.00000 0.00833 0.00842 1.04030 D9 -0.89202 -0.00248 0.00000 -0.00609 -0.00610 -0.89811 D10 -3.08802 0.00030 0.00000 0.00074 0.00075 -3.08728 D11 2.89856 0.00651 0.00000 0.01602 0.01599 2.91455 D12 -0.14217 0.00264 0.00000 0.00648 0.00643 -0.13574 D13 -0.01446 0.00058 0.00000 0.00142 0.00142 -0.01304 D14 -3.05519 -0.00330 0.00000 -0.00811 -0.00814 -3.06334 D15 0.05283 0.00016 0.00000 0.00040 0.00039 0.05322 D16 2.17609 -0.00019 0.00000 -0.00048 -0.00047 2.17562 D17 -2.20148 0.00656 0.00000 0.01614 0.01618 -2.18529 D18 -2.87690 -0.00471 0.00000 -0.01158 -0.01163 -2.88853 D19 -0.75364 -0.00507 0.00000 -0.01246 -0.01249 -0.76613 D20 1.15199 0.00169 0.00000 0.00416 0.00416 1.15614 D21 0.01334 -0.00116 0.00000 -0.00285 -0.00285 0.01049 D22 -3.04572 -0.00309 0.00000 -0.00759 -0.00756 -3.05328 D23 3.05692 0.00290 0.00000 0.00714 0.00708 3.06400 D24 -0.00214 0.00098 0.00000 0.00240 0.00237 0.00023 D25 -0.08777 0.00039 0.00000 0.00097 0.00096 -0.08681 D26 -2.17910 -0.00214 0.00000 -0.00527 -0.00529 -2.18438 D27 2.13831 -0.00287 0.00000 -0.00706 -0.00704 2.13127 D28 2.01577 0.00261 0.00000 0.00642 0.00647 2.02224 D29 -0.07555 0.00008 0.00000 0.00019 0.00022 -0.07533 D30 -2.04133 -0.00065 0.00000 -0.00160 -0.00154 -2.04287 D31 -2.27933 0.00260 0.00000 0.00639 0.00638 -2.27295 D32 1.91253 0.00006 0.00000 0.00016 0.00013 1.91266 D33 -0.05325 -0.00066 0.00000 -0.00163 -0.00162 -0.05487 Item Value Threshold Converged? Maximum Force 0.020339 0.000450 NO RMS Force 0.005518 0.000300 NO Maximum Displacement 0.073250 0.001800 NO RMS Displacement 0.019254 0.001200 NO Predicted change in Energy=-3.900017D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.838440 6.668757 -1.370348 2 6 0 -4.369827 4.123838 -0.309153 3 6 0 -5.379293 4.971347 -0.602399 4 6 0 -5.096777 6.283044 -1.143063 5 1 0 -3.602910 7.658476 -1.791928 6 1 0 -4.542102 3.213611 0.294457 7 1 0 -6.423563 4.726653 -0.362769 8 1 0 -5.947895 6.963146 -1.283533 9 6 0 -2.653977 5.834352 -1.034671 10 1 0 -2.066180 6.429475 -0.277039 11 1 0 -1.962151 5.783070 -1.928440 12 6 0 -2.933966 4.441116 -0.521630 13 1 0 -2.417061 4.296908 0.474061 14 1 0 -2.451635 3.644289 -1.157281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808045 0.000000 3 C 2.417679 1.350291 0.000000 4 C 1.335606 2.426114 1.446610 0.000000 5 H 1.101249 3.909021 3.433828 2.131778 0.000000 6 H 3.899326 1.105683 2.143565 3.434464 4.999190 7 H 3.386715 2.141049 1.098998 2.188966 4.312095 8 H 2.131666 3.391369 2.180485 1.098487 2.498180 9 C 1.487233 2.529106 2.891191 2.486029 2.191195 10 H 2.096065 3.259415 3.634380 3.155306 2.483319 11 H 2.148574 3.342461 3.754217 3.269965 2.495571 12 C 2.549663 1.485769 2.503456 2.908028 3.523145 13 H 3.323828 2.111083 3.223112 3.706845 4.223871 14 H 3.334071 2.151453 3.261926 3.736309 4.223968 6 7 8 9 10 6 H 0.000000 7 H 2.502226 0.000000 8 H 4.304105 2.464948 0.000000 9 C 3.492832 3.986004 3.490846 0.000000 10 H 4.098606 4.679075 4.045436 1.128576 0.000000 11 H 4.266091 4.844744 4.206500 1.131405 1.776453 12 C 2.181482 3.504861 4.003111 1.510865 2.183220 13 H 2.391984 4.115461 4.760751 2.167058 2.288037 14 H 2.581294 4.192728 4.822301 2.202805 2.946296 11 12 13 14 11 H 0.000000 12 C 2.173564 0.000000 13 H 2.861404 1.131100 0.000000 14 H 2.325653 1.127665 1.757380 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 -0.309810 -1.376608 0.020373 2 6 0 0.056613 1.407427 0.020845 3 6 0 -1.185150 0.877044 0.018829 4 6 0 -1.365333 -0.558286 0.012370 5 1 0 -0.425649 -2.471726 0.027099 6 1 0 0.222278 2.480667 -0.187110 7 1 0 -2.080355 1.509218 -0.063405 8 1 0 -2.393205 -0.935768 -0.075152 9 6 0 1.097131 -0.897164 -0.029740 10 1 0 1.530480 -1.321451 -0.981514 11 1 0 1.697868 -1.402218 0.785191 12 6 0 1.302704 0.598341 0.032867 13 1 0 1.916063 0.930454 -0.857571 14 1 0 1.955590 0.906298 0.899198 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1759696 4.9754670 2.6218846 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 131.5152564854 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999935 -0.000177 0.000710 0.011380 Ang= -1.31 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) = 0.317457473883E-01 A.U. after 11 cycles NFock= 10 Conv=0.21D-08 -V/T= 1.0016 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 0.011657581 -0.000404260 -0.001706511 2 6 -0.002984502 0.008131434 0.009795385 3 6 0.010085358 -0.007033020 0.006654089 4 6 -0.007624389 -0.002621300 0.001743488 5 1 -0.000199964 0.000233995 0.000514115 6 1 -0.002135148 -0.002062339 -0.008805394 7 1 -0.000496864 -0.000652193 -0.002067568 8 1 -0.001475408 -0.000335408 -0.003941705 9 6 0.005649740 0.007995025 -0.008393773 10 1 -0.000589351 -0.003100300 0.002880370 11 1 -0.005040033 -0.001812962 0.000723575 12 6 -0.001811021 -0.006399440 0.007214450 13 1 -0.000742638 0.003478933 0.000371429 14 1 -0.004293362 0.004581835 -0.004981952 ------------------------------------------------------------------- Cartesian Forces: Max 0.011657581 RMS 0.005047421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010968432 RMS 0.002811905 Search for a local minimum. Step number 16 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 13 16 11 ITU= 0 0 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01651600 RMS(Int)= 0.00012947 Iteration 2 RMS(Cart)= 0.00013681 RMS(Int)= 0.00004102 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52393 0.00892 0.00000 0.04067 0.04067 2.56460 R2 2.08106 -0.00003 0.00000 -0.00013 -0.00013 2.08092 R3 2.81046 -0.00493 0.00000 -0.02249 -0.02247 2.78799 R4 2.55168 -0.01097 0.00000 -0.05000 -0.05002 2.50166 R5 2.08944 -0.00278 0.00000 -0.01266 -0.01266 2.07678 R6 2.80770 -0.00287 0.00000 -0.01307 -0.01307 2.79463 R7 2.73370 0.00183 0.00000 0.00833 0.00830 2.74200 R8 2.07681 0.00017 0.00000 0.00076 0.00076 2.07756 R9 2.07584 0.00144 0.00000 0.00656 0.00656 2.08240 R10 2.13270 -0.00001 0.00000 -0.00004 -0.00004 2.13266 R11 2.13805 -0.00357 0.00000 -0.01628 -0.01628 2.12177 R12 2.85512 0.00147 0.00000 0.00670 0.00672 2.86184 R13 2.13747 -0.00046 0.00000 -0.00208 -0.00208 2.13539 R14 2.13098 -0.00227 0.00000 -0.01033 -0.01033 2.12065 A1 2.12491 0.00080 0.00000 0.00364 0.00362 2.12853 A2 2.15305 -0.00207 0.00000 -0.00943 -0.00940 2.14365 A3 2.00457 0.00131 0.00000 0.00595 0.00593 2.01050 A4 2.11621 -0.00077 0.00000 -0.00351 -0.00358 2.11263 A5 2.16204 -0.00130 0.00000 -0.00594 -0.00601 2.15603 A6 1.98716 0.00290 0.00000 0.01322 0.01317 2.00033 A7 2.09934 0.00171 0.00000 0.00779 0.00772 2.10706 A8 2.12147 -0.00048 0.00000 -0.00218 -0.00220 2.11927 A9 2.05890 -0.00096 0.00000 -0.00438 -0.00440 2.05450 A10 2.10535 -0.00045 0.00000 -0.00203 -0.00206 2.10330 A11 2.12872 0.00026 0.00000 0.00117 0.00117 2.12988 A12 2.04638 0.00032 0.00000 0.00145 0.00145 2.04783 A13 1.84468 0.00399 0.00000 0.01818 0.01809 1.86277 A14 1.91147 -0.00054 0.00000 -0.00246 -0.00252 1.90895 A15 2.03355 -0.00252 0.00000 -0.01149 -0.01145 2.02211 A16 1.80878 0.00196 0.00000 0.00892 0.00891 1.81768 A17 1.93353 -0.00275 0.00000 -0.01253 -0.01248 1.92105 A18 1.91746 0.00046 0.00000 0.00211 0.00205 1.91951 A19 2.00929 0.00466 0.00000 0.02125 0.02135 2.03063 A20 1.86349 -0.00018 0.00000 -0.00081 -0.00080 1.86268 A21 1.92099 -0.00158 0.00000 -0.00719 -0.00712 1.91387 A22 1.90900 -0.00177 0.00000 -0.00807 -0.00814 1.90086 A23 1.96160 -0.00508 0.00000 -0.02314 -0.02314 1.93846 A24 1.78304 0.00409 0.00000 0.01865 0.01860 1.80163 D1 3.12938 -0.00007 0.00000 -0.00033 -0.00030 3.12909 D2 -0.09378 0.00187 0.00000 0.00854 0.00854 -0.08523 D3 -0.05304 0.00108 0.00000 0.00494 0.00495 -0.04809 D4 3.00699 0.00303 0.00000 0.01380 0.01379 3.02077 D5 -2.06303 0.00123 0.00000 0.00560 0.00568 -2.05736 D6 2.28174 -0.00273 0.00000 -0.01243 -0.01240 2.26934 D7 0.09258 -0.00090 0.00000 -0.00412 -0.00413 0.08844 D8 1.04030 0.00231 0.00000 0.01052 0.01057 1.05087 D9 -0.89811 -0.00165 0.00000 -0.00751 -0.00751 -0.90562 D10 -3.08728 0.00017 0.00000 0.00079 0.00076 -3.08651 D11 2.91455 0.00564 0.00000 0.02570 0.02563 2.94019 D12 -0.13574 0.00214 0.00000 0.00975 0.00969 -0.12605 D13 -0.01304 0.00037 0.00000 0.00169 0.00171 -0.01133 D14 -3.06334 -0.00313 0.00000 -0.01425 -0.01423 -3.07757 D15 0.05322 0.00011 0.00000 0.00052 0.00053 0.05375 D16 2.17562 0.00072 0.00000 0.00327 0.00335 2.17897 D17 -2.18529 0.00465 0.00000 0.02118 0.02122 -2.16407 D18 -2.88853 -0.00444 0.00000 -0.02023 -0.02031 -2.90884 D19 -0.76613 -0.00384 0.00000 -0.01748 -0.01750 -0.78363 D20 1.15614 0.00009 0.00000 0.00043 0.00037 1.15652 D21 0.01049 -0.00093 0.00000 -0.00423 -0.00425 0.00623 D22 -3.05328 -0.00278 0.00000 -0.01268 -0.01268 -3.06596 D23 3.06400 0.00246 0.00000 0.01123 0.01120 3.07520 D24 0.00023 0.00061 0.00000 0.00278 0.00277 0.00300 D25 -0.08681 -0.00003 0.00000 -0.00013 -0.00011 -0.08692 D26 -2.18438 -0.00164 0.00000 -0.00750 -0.00749 -2.19187 D27 2.13127 -0.00275 0.00000 -0.01255 -0.01261 2.11866 D28 2.02224 0.00123 0.00000 0.00561 0.00568 2.02792 D29 -0.07533 -0.00039 0.00000 -0.00176 -0.00169 -0.07703 D30 -2.04287 -0.00149 0.00000 -0.00681 -0.00681 -2.04968 D31 -2.27295 0.00231 0.00000 0.01054 0.01056 -2.26238 D32 1.91266 0.00070 0.00000 0.00318 0.00319 1.91586 D33 -0.05487 -0.00041 0.00000 -0.00187 -0.00193 -0.05680 Item Value Threshold Converged? Maximum Force 0.010968 0.000450 NO RMS Force 0.002812 0.000300 NO Maximum Displacement 0.052769 0.001800 NO RMS Displacement 0.016546 0.001200 NO Predicted change in Energy=-3.142092D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.819426 6.673528 -1.371980 2 6 0 -4.376054 4.128766 -0.300824 3 6 0 -5.366371 4.958495 -0.589482 4 6 0 -5.095202 6.274034 -1.138334 5 1 0 -3.587021 7.661781 -1.798522 6 1 0 -4.554200 3.215149 0.283416 7 1 0 -6.411257 4.706213 -0.358729 8 1 0 -5.955155 6.946319 -1.289428 9 6 0 -2.647197 5.842913 -1.036429 10 1 0 -2.048684 6.419144 -0.272637 11 1 0 -1.967277 5.780775 -1.927779 12 6 0 -2.949520 4.452378 -0.518275 13 1 0 -2.428851 4.310247 0.474501 14 1 0 -2.479559 3.668340 -1.169237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816563 0.000000 3 C 2.438582 1.323820 0.000000 4 C 1.357126 2.412628 1.451005 0.000000 5 H 1.101178 3.917636 3.454796 2.153207 0.000000 6 H 3.903924 1.098985 2.112067 3.416261 5.004242 7 H 3.408019 2.116329 1.099400 2.190398 4.334131 8 H 2.154662 3.377796 2.188158 1.101960 2.525692 9 C 1.475343 2.543298 2.894108 2.487766 2.184567 10 H 2.099713 3.265468 3.638809 3.170451 2.497790 11 H 2.129877 3.343400 3.744465 3.263502 2.485651 12 C 2.533586 1.478854 2.470301 2.882162 3.513646 13 H 3.305796 2.103726 3.190816 3.683358 4.211979 14 H 3.296590 2.136078 3.214700 3.692180 4.191663 6 7 8 9 10 6 H 0.000000 7 H 2.466634 0.000000 8 H 4.284641 2.468259 0.000000 9 C 3.504825 3.989926 3.496298 0.000000 10 H 4.105166 4.687599 4.070908 1.128556 0.000000 11 H 4.261923 4.833793 4.203470 1.122790 1.775848 12 C 2.179092 3.474695 3.980987 1.514421 2.177157 13 H 2.398512 4.087862 4.742904 2.163250 2.269403 14 H 2.572881 4.146366 4.779055 2.185065 2.925144 11 12 13 14 11 H 0.000000 12 C 2.171668 0.000000 13 H 2.854199 1.130000 0.000000 14 H 2.302216 1.122199 1.765358 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 0.118741 -1.413220 0.018819 2 6 0 -0.361846 1.362040 0.017959 3 6 0 -1.377205 0.512608 0.014576 4 6 0 -1.145475 -0.919769 0.011240 5 1 0 0.321918 -2.495451 0.028191 6 1 0 -0.518874 2.433755 -0.167885 7 1 0 -2.417024 0.862484 -0.056432 8 1 0 -2.028191 -1.574938 -0.065456 9 6 0 1.314354 -0.550164 -0.028933 10 1 0 1.863982 -0.808897 -0.980039 11 1 0 2.023448 -0.850541 0.788145 12 6 0 1.055649 0.940728 0.032591 13 1 0 1.551053 1.435316 -0.854460 14 1 0 1.578384 1.404934 0.910425 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1601985 5.0278937 2.6323810 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 131.6761613398 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.989259 -0.000398 0.000666 -0.146173 Ang= -16.81 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) = 0.313638548083E-01 A.U. after 10 cycles NFock= 9 Conv=0.98D-08 -V/T= 1.0016 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 -0.022382492 -0.004181480 0.002435371 2 6 0.018796423 -0.010088117 0.014530532 3 6 -0.017568912 0.020269468 -0.004205919 4 6 0.015063691 0.006377589 -0.003038310 5 1 -0.001754979 -0.000185111 0.000753281 6 1 -0.000937079 -0.006710435 -0.005238072 7 1 -0.001923306 0.000531359 -0.001932320 8 1 0.001909669 -0.001949679 -0.003246804 9 6 0.005170186 0.001857417 -0.001311843 10 1 -0.000702494 -0.001815532 0.002179486 11 1 -0.000944196 -0.002249081 -0.002925159 12 6 0.007171231 -0.005113929 0.006872367 13 1 0.000064551 0.002463345 0.000565672 14 1 -0.001962293 0.000794185 -0.005438282 ------------------------------------------------------------------- Cartesian Forces: Max 0.022382492 RMS 0.007757590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027684389 RMS 0.004582874 Search for a local minimum. Step number 17 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 13 17 11 ITU= 0 0 0 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01156231 RMS(Int)= 0.00004108 Iteration 2 RMS(Cart)= 0.00004993 RMS(Int)= 0.00001425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56460 -0.01938 0.00000 -0.03500 -0.03501 2.52958 R2 2.08092 -0.00083 0.00000 -0.00150 -0.00150 2.07943 R3 2.78799 0.00746 0.00000 0.01347 0.01348 2.80147 R4 2.50166 0.02768 0.00000 0.05000 0.04999 2.55165 R5 2.07678 0.00295 0.00000 0.00532 0.00532 2.08210 R6 2.79463 0.00201 0.00000 0.00364 0.00365 2.79828 R7 2.74200 -0.00228 0.00000 -0.00412 -0.00415 2.73785 R8 2.07756 0.00130 0.00000 0.00235 0.00235 2.07991 R9 2.08240 -0.00223 0.00000 -0.00404 -0.00404 2.07837 R10 2.13266 0.00018 0.00000 0.00032 0.00032 2.13298 R11 2.12177 0.00187 0.00000 0.00339 0.00339 2.12515 R12 2.86184 0.00146 0.00000 0.00264 0.00266 2.86450 R13 2.13539 0.00022 0.00000 0.00039 0.00039 2.13578 R14 2.12065 0.00178 0.00000 0.00321 0.00321 2.12386 A1 2.12853 -0.00414 0.00000 -0.00749 -0.00748 2.12105 A2 2.14365 0.00486 0.00000 0.00879 0.00877 2.15243 A3 2.01050 -0.00069 0.00000 -0.00125 -0.00124 2.00926 A4 2.11263 0.00268 0.00000 0.00483 0.00482 2.11745 A5 2.15603 -0.00427 0.00000 -0.00770 -0.00770 2.14833 A6 2.00033 0.00221 0.00000 0.00400 0.00399 2.00432 A7 2.10706 -0.00068 0.00000 -0.00123 -0.00126 2.10580 A8 2.11927 0.00218 0.00000 0.00393 0.00394 2.12322 A9 2.05450 -0.00132 0.00000 -0.00239 -0.00237 2.05212 A10 2.10330 0.00123 0.00000 0.00223 0.00219 2.10548 A11 2.12988 -0.00137 0.00000 -0.00248 -0.00246 2.12742 A12 2.04783 0.00024 0.00000 0.00043 0.00045 2.04828 A13 1.86277 0.00115 0.00000 0.00208 0.00208 1.86485 A14 1.90895 -0.00139 0.00000 -0.00252 -0.00253 1.90643 A15 2.02211 0.00251 0.00000 0.00453 0.00457 2.02668 A16 1.81768 0.00214 0.00000 0.00387 0.00387 1.82155 A17 1.92105 -0.00268 0.00000 -0.00484 -0.00486 1.91619 A18 1.91951 -0.00168 0.00000 -0.00303 -0.00304 1.91647 A19 2.03063 -0.00363 0.00000 -0.00656 -0.00652 2.02411 A20 1.86268 0.00230 0.00000 0.00416 0.00414 1.86682 A21 1.91387 0.00108 0.00000 0.00194 0.00190 1.91577 A22 1.90086 0.00058 0.00000 0.00105 0.00105 1.90191 A23 1.93846 -0.00148 0.00000 -0.00267 -0.00270 1.93576 A24 1.80163 0.00199 0.00000 0.00359 0.00359 1.80523 D1 3.12909 0.00006 0.00000 0.00011 0.00011 3.12920 D2 -0.08523 0.00169 0.00000 0.00305 0.00305 -0.08219 D3 -0.04809 0.00113 0.00000 0.00204 0.00203 -0.04606 D4 3.02077 0.00275 0.00000 0.00497 0.00497 3.02574 D5 -2.05736 0.00047 0.00000 0.00085 0.00084 -2.05652 D6 2.26934 -0.00194 0.00000 -0.00350 -0.00350 2.26584 D7 0.08844 -0.00043 0.00000 -0.00078 -0.00078 0.08766 D8 1.05087 0.00139 0.00000 0.00252 0.00251 1.05338 D9 -0.90562 -0.00101 0.00000 -0.00183 -0.00183 -0.90745 D10 -3.08651 0.00049 0.00000 0.00089 0.00089 -3.08562 D11 2.94019 0.00453 0.00000 0.00817 0.00817 2.94836 D12 -0.12605 0.00180 0.00000 0.00325 0.00324 -0.12281 D13 -0.01133 0.00013 0.00000 0.00024 0.00023 -0.01110 D14 -3.07757 -0.00260 0.00000 -0.00469 -0.00470 -3.08227 D15 0.05375 0.00013 0.00000 0.00023 0.00022 0.05397 D16 2.17897 0.00025 0.00000 0.00046 0.00045 2.17942 D17 -2.16407 0.00420 0.00000 0.00759 0.00759 -2.15649 D18 -2.90884 -0.00411 0.00000 -0.00743 -0.00743 -2.91627 D19 -0.78363 -0.00398 0.00000 -0.00720 -0.00720 -0.79083 D20 1.15652 -0.00004 0.00000 -0.00007 -0.00007 1.15645 D21 0.00623 -0.00084 0.00000 -0.00152 -0.00152 0.00471 D22 -3.06596 -0.00233 0.00000 -0.00420 -0.00420 -3.07016 D23 3.07520 0.00193 0.00000 0.00349 0.00348 3.07868 D24 0.00300 0.00045 0.00000 0.00081 0.00080 0.00380 D25 -0.08692 0.00014 0.00000 0.00025 0.00024 -0.08668 D26 -2.19187 -0.00083 0.00000 -0.00149 -0.00150 -2.19337 D27 2.11866 -0.00275 0.00000 -0.00496 -0.00495 2.11371 D28 2.02792 0.00136 0.00000 0.00246 0.00245 2.03037 D29 -0.07703 0.00040 0.00000 0.00072 0.00071 -0.07632 D30 -2.04968 -0.00152 0.00000 -0.00275 -0.00274 -2.05242 D31 -2.26238 0.00149 0.00000 0.00269 0.00268 -2.25970 D32 1.91586 0.00052 0.00000 0.00095 0.00094 1.91680 D33 -0.05680 -0.00140 0.00000 -0.00252 -0.00251 -0.05931 Item Value Threshold Converged? Maximum Force 0.027684 0.000450 NO RMS Force 0.004583 0.000300 NO Maximum Displacement 0.036178 0.001800 NO RMS Displacement 0.011553 0.001200 NO Predicted change in Energy=-2.159709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.832436 6.670351 -1.368816 2 6 0 -4.367543 4.119495 -0.293802 3 6 0 -5.372883 4.970417 -0.591233 4 6 0 -5.092816 6.281314 -1.140924 5 1 0 -3.603527 7.658031 -1.796529 6 1 0 -4.547911 3.200305 0.286304 7 1 0 -6.422273 4.725358 -0.367306 8 1 0 -5.946772 6.956226 -1.298612 9 6 0 -2.650670 5.840313 -1.033855 10 1 0 -2.052013 6.416621 -0.269986 11 1 0 -1.974485 5.779694 -1.930395 12 6 0 -2.940089 4.446275 -0.513627 13 1 0 -2.413673 4.307047 0.476762 14 1 0 -2.468684 3.666633 -1.171718 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.819372 0.000000 3 C 2.422269 1.350275 0.000000 4 C 1.338597 2.432509 1.448810 0.000000 5 H 1.100386 3.919585 3.436078 2.131466 0.000000 6 H 3.910568 1.101801 2.141015 3.438970 5.010127 7 H 3.390173 2.143452 1.100643 2.187907 4.311447 8 H 2.134730 3.398625 2.184759 1.099824 2.496247 9 C 1.482476 2.540973 2.891899 2.483954 2.189454 10 H 2.107537 3.261753 3.636329 3.165964 2.505719 11 H 2.135562 3.340871 3.741310 3.255592 2.489950 12 C 2.544434 1.480788 2.489827 2.897431 3.521557 13 H 3.317266 2.108685 3.215214 3.700331 4.220509 14 H 3.304691 2.140440 3.235921 3.704534 4.196369 6 7 8 9 10 6 H 0.000000 7 H 2.503242 0.000000 8 H 4.309955 2.463779 0.000000 9 C 3.508844 3.989035 3.489936 0.000000 10 H 4.108972 4.687111 4.064283 1.128724 0.000000 11 H 4.264917 4.830910 4.190757 1.124582 1.780069 12 C 2.185732 3.496413 3.994522 1.515830 2.174926 13 H 2.411665 4.117804 4.759506 2.165418 2.266877 14 H 2.581951 4.171191 4.789011 2.185637 2.923896 11 12 13 14 11 H 0.000000 12 C 2.172010 0.000000 13 H 2.855867 1.130207 0.000000 14 H 2.298880 1.123899 1.769363 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 -0.234681 -1.393881 0.017976 2 6 0 -0.013767 1.416822 0.016802 3 6 0 -1.223645 0.817299 0.013439 4 6 0 -1.332118 -0.627443 0.011262 5 1 0 -0.300010 -2.492280 0.028063 6 1 0 0.089677 2.499041 -0.162270 7 1 0 -2.155981 1.398384 -0.053673 8 1 0 -2.341398 -1.058397 -0.061164 9 6 0 1.141901 -0.845669 -0.029135 10 1 0 1.613916 -1.228009 -0.980468 11 1 0 1.753831 -1.310041 0.792196 12 6 0 1.261399 0.664197 0.032247 13 1 0 1.865744 1.021259 -0.853553 14 1 0 1.879683 0.982087 0.915321 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1470868 5.0064285 2.6233819 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 131.5482149771 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.992686 -0.000110 0.000103 0.120722 Ang= -13.87 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) = 0.302867331912E-01 A.U. after 10 cycles NFock= 9 Conv=0.63D-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 0.004973300 0.000412002 -0.000736727 2 6 -0.006633374 0.011933420 0.006493050 3 6 0.007194408 -0.005397720 0.005056360 4 6 -0.004426761 -0.003100506 0.001939630 5 1 0.000051266 0.000792448 0.000289066 6 1 -0.001461993 -0.003161767 -0.006726624 7 1 0.000617108 -0.000447845 -0.001624671 8 1 -0.000582790 -0.001082065 -0.003229202 9 6 0.003233592 0.003559721 -0.002502344 10 1 -0.001137251 -0.001555283 0.001454098 11 1 -0.001795978 -0.001797967 -0.001782396 12 6 0.002963999 -0.003804230 0.005627987 13 1 -0.000381906 0.002304847 0.000104229 14 1 -0.002613621 0.001344946 -0.004362457 ------------------------------------------------------------------- Cartesian Forces: Max 0.011933420 RMS 0.003778464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010499707 RMS 0.001989088 Search for a local minimum. Step number 18 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 13 18 11 ITU= 0 0 0 0 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01141088 RMS(Int)= 0.00006223 Iteration 2 RMS(Cart)= 0.00006747 RMS(Int)= 0.00002317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52958 0.00493 0.00000 0.02346 0.02345 2.55303 R2 2.07943 0.00061 0.00000 0.00290 0.00290 2.08233 R3 2.80147 -0.00122 0.00000 -0.00582 -0.00582 2.79566 R4 2.55165 -0.01050 0.00000 -0.05000 -0.05000 2.50165 R5 2.08210 -0.00066 0.00000 -0.00316 -0.00316 2.07894 R6 2.79828 0.00082 0.00000 0.00389 0.00391 2.80219 R7 2.73785 -0.00102 0.00000 -0.00486 -0.00488 2.73298 R8 2.07991 -0.00082 0.00000 -0.00390 -0.00390 2.07601 R9 2.07837 0.00025 0.00000 0.00120 0.00120 2.07956 R10 2.13298 -0.00041 0.00000 -0.00197 -0.00197 2.13101 R11 2.12515 0.00044 0.00000 0.00209 0.00209 2.12724 R12 2.86450 0.00020 0.00000 0.00097 0.00098 2.86549 R13 2.13578 -0.00037 0.00000 -0.00176 -0.00176 2.13402 R14 2.12386 0.00053 0.00000 0.00250 0.00250 2.12636 A1 2.12105 0.00054 0.00000 0.00259 0.00258 2.12363 A2 2.15243 -0.00129 0.00000 -0.00615 -0.00615 2.14628 A3 2.00926 0.00078 0.00000 0.00369 0.00369 2.01295 A4 2.11745 -0.00131 0.00000 -0.00622 -0.00630 2.11114 A5 2.14833 0.00128 0.00000 0.00611 0.00608 2.15441 A6 2.00432 0.00065 0.00000 0.00311 0.00304 2.00736 A7 2.10580 0.00079 0.00000 0.00374 0.00373 2.10953 A8 2.12322 -0.00034 0.00000 -0.00163 -0.00165 2.12156 A9 2.05212 -0.00029 0.00000 -0.00136 -0.00139 2.05073 A10 2.10548 0.00007 0.00000 0.00032 0.00030 2.10578 A11 2.12742 0.00016 0.00000 0.00076 0.00075 2.12817 A12 2.04828 -0.00013 0.00000 -0.00061 -0.00062 2.04766 A13 1.86485 0.00207 0.00000 0.00987 0.00983 1.87468 A14 1.90643 -0.00025 0.00000 -0.00117 -0.00120 1.90522 A15 2.02668 -0.00165 0.00000 -0.00785 -0.00783 2.01885 A16 1.82155 0.00145 0.00000 0.00689 0.00689 1.82844 A17 1.91619 -0.00118 0.00000 -0.00564 -0.00562 1.91057 A18 1.91647 -0.00007 0.00000 -0.00031 -0.00035 1.91612 A19 2.02411 0.00082 0.00000 0.00393 0.00397 2.02808 A20 1.86682 0.00064 0.00000 0.00306 0.00305 1.86987 A21 1.91577 -0.00065 0.00000 -0.00308 -0.00312 1.91265 A22 1.90191 -0.00049 0.00000 -0.00234 -0.00236 1.89956 A23 1.93576 -0.00241 0.00000 -0.01149 -0.01152 1.92425 A24 1.80523 0.00241 0.00000 0.01147 0.01147 1.81670 D1 3.12920 -0.00014 0.00000 -0.00064 -0.00062 3.12857 D2 -0.08219 0.00156 0.00000 0.00741 0.00741 -0.07478 D3 -0.04606 0.00089 0.00000 0.00424 0.00425 -0.04181 D4 3.02574 0.00258 0.00000 0.01229 0.01229 3.03803 D5 -2.05652 0.00039 0.00000 0.00184 0.00187 -2.05465 D6 2.26584 -0.00222 0.00000 -0.01055 -0.01054 2.25530 D7 0.08766 -0.00066 0.00000 -0.00314 -0.00314 0.08453 D8 1.05338 0.00135 0.00000 0.00643 0.00645 1.05984 D9 -0.90745 -0.00125 0.00000 -0.00596 -0.00596 -0.91340 D10 -3.08562 0.00030 0.00000 0.00145 0.00145 -3.08417 D11 2.94836 0.00453 0.00000 0.02157 0.02152 2.96988 D12 -0.12281 0.00182 0.00000 0.00868 0.00864 -0.11417 D13 -0.01110 0.00014 0.00000 0.00066 0.00066 -0.01043 D14 -3.08227 -0.00257 0.00000 -0.01223 -0.01222 -3.09449 D15 0.05397 0.00023 0.00000 0.00109 0.00110 0.05507 D16 2.17942 0.00063 0.00000 0.00298 0.00302 2.18244 D17 -2.15649 0.00345 0.00000 0.01641 0.01644 -2.14005 D18 -2.91627 -0.00371 0.00000 -0.01765 -0.01770 -2.93397 D19 -0.79083 -0.00331 0.00000 -0.01576 -0.01578 -0.80661 D20 1.15645 -0.00049 0.00000 -0.00233 -0.00237 1.15408 D21 0.00471 -0.00069 0.00000 -0.00328 -0.00329 0.00142 D22 -3.07016 -0.00231 0.00000 -0.01102 -0.01102 -3.08118 D23 3.07868 0.00191 0.00000 0.00908 0.00906 3.08774 D24 0.00380 0.00028 0.00000 0.00134 0.00133 0.00513 D25 -0.08668 0.00002 0.00000 0.00008 0.00009 -0.08659 D26 -2.19337 -0.00101 0.00000 -0.00482 -0.00482 -2.19819 D27 2.11371 -0.00232 0.00000 -0.01106 -0.01105 2.10266 D28 2.03037 0.00064 0.00000 0.00305 0.00307 2.03344 D29 -0.07632 -0.00039 0.00000 -0.00185 -0.00184 -0.07816 D30 -2.05242 -0.00170 0.00000 -0.00809 -0.00807 -2.06049 D31 -2.25970 0.00168 0.00000 0.00801 0.00800 -2.25170 D32 1.91680 0.00065 0.00000 0.00311 0.00310 1.91989 D33 -0.05931 -0.00066 0.00000 -0.00313 -0.00313 -0.06244 Item Value Threshold Converged? Maximum Force 0.010500 0.000450 NO RMS Force 0.001989 0.000300 NO Maximum Displacement 0.032876 0.001800 NO RMS Displacement 0.011427 0.001200 NO Predicted change in Energy=-2.204760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823457 6.672901 -1.367584 2 6 0 -4.376298 4.132508 -0.290036 3 6 0 -5.363859 4.964318 -0.582106 4 6 0 -5.092782 6.272713 -1.135459 5 1 0 -3.598220 7.661157 -1.799847 6 1 0 -4.563877 3.207672 0.275447 7 1 0 -6.410988 4.712037 -0.365888 8 1 0 -5.952783 6.938829 -1.301872 9 6 0 -2.644179 5.844761 -1.032764 10 1 0 -2.040381 6.411307 -0.267180 11 1 0 -1.972989 5.776179 -1.933857 12 6 0 -2.945442 4.453595 -0.510061 13 1 0 -2.417140 4.313041 0.478069 14 1 0 -2.483380 3.677064 -1.180600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.814310 0.000000 3 C 2.430858 1.323816 0.000000 4 C 1.351006 2.410097 1.446230 0.000000 5 H 1.101922 3.916159 3.445767 2.145437 0.000000 6 H 3.905840 1.100126 2.112149 3.415388 5.007281 7 H 3.397602 2.116972 1.098579 2.183029 4.320325 8 H 2.146874 3.374101 2.182565 1.100458 2.512708 9 C 1.479397 2.546309 2.893947 2.487839 2.190412 10 H 2.111559 3.263428 3.638470 3.176518 2.517550 11 H 2.132840 3.343605 3.739565 3.258387 2.492484 12 C 2.536055 1.482854 2.472806 2.882947 3.518256 13 H 3.309547 2.112080 3.198638 3.688204 4.218262 14 H 3.287219 2.140952 3.211289 3.680816 4.183220 6 7 8 9 10 6 H 0.000000 7 H 2.467031 0.000000 8 H 4.282351 2.458581 0.000000 9 C 3.514383 3.989565 3.495178 0.000000 10 H 4.114093 4.690359 4.081147 1.127682 0.000000 11 H 4.265085 4.825635 4.194034 1.125685 1.784865 12 C 2.188305 3.478158 3.980887 1.516351 2.170430 13 H 2.423093 4.101498 4.750130 2.163406 2.258332 14 H 2.582415 4.142587 4.763463 2.178674 2.916620 11 12 13 14 11 H 0.000000 12 C 2.173037 0.000000 13 H 2.855771 1.129274 0.000000 14 H 2.287833 1.125222 1.777650 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 0.072244 -1.414108 0.016380 2 6 0 -0.322969 1.372313 0.013981 3 6 0 -1.360257 0.549810 0.010391 4 6 0 -1.170359 -0.883898 0.010731 5 1 0 0.236384 -2.503665 0.028940 6 1 0 -0.456506 2.452307 -0.147440 7 1 0 -2.391231 0.924908 -0.046774 8 1 0 -2.071291 -1.512763 -0.051395 9 6 0 1.299677 -0.589530 -0.029394 10 1 0 1.847863 -0.852854 -0.979036 11 1 0 1.991096 -0.909856 0.799158 12 6 0 1.086017 0.910459 0.031452 13 1 0 1.603855 1.388596 -0.850868 14 1 0 1.613710 1.343059 0.926171 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1658049 5.0239532 2.6334695 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 131.6806034614 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994365 -0.000227 0.000363 -0.106011 Ang= -12.17 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) = 0.302648997716E-01 A.U. after 10 cycles NFock= 9 Conv=0.77D-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 -0.011859137 -0.002269807 0.001483277 2 6 0.021401032 -0.011326511 0.013555952 3 6 -0.018194456 0.015973685 -0.003474055 4 6 0.009850024 0.007290533 -0.003144553 5 1 -0.000961872 -0.000613711 0.000945929 6 1 0.000058340 -0.005211689 -0.004940243 7 1 -0.002458949 0.000043335 -0.001100601 8 1 0.000680814 -0.000954191 -0.002978982 9 6 0.002864834 0.001774295 -0.002177136 10 1 -0.000903729 -0.000605712 0.001100391 11 1 -0.001797083 -0.001488845 -0.000910511 12 6 0.004465322 -0.005354112 0.004462415 13 1 -0.000371603 0.001592107 -0.000012711 14 1 -0.002773537 0.001150622 -0.002809172 ------------------------------------------------------------------- Cartesian Forces: Max 0.021401032 RMS 0.006655679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027571142 RMS 0.003911857 Search for a local minimum. Step number 19 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 13 19 11 ITU= 0 0 0 0 0 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00981911 RMS(Int)= 0.00002454 Iteration 2 RMS(Cart)= 0.00003115 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55303 -0.01134 0.00000 -0.02057 -0.02058 2.53245 R2 2.08233 -0.00112 0.00000 -0.00203 -0.00203 2.08030 R3 2.79566 0.00361 0.00000 0.00655 0.00655 2.80220 R4 2.50165 0.02757 0.00000 0.05000 0.05000 2.55165 R5 2.07894 0.00183 0.00000 0.00332 0.00332 2.08226 R6 2.80219 -0.00138 0.00000 -0.00250 -0.00249 2.79970 R7 2.73298 0.00251 0.00000 0.00455 0.00454 2.73751 R8 2.07601 0.00212 0.00000 0.00384 0.00384 2.07985 R9 2.07956 -0.00066 0.00000 -0.00120 -0.00120 2.07837 R10 2.13101 -0.00004 0.00000 -0.00007 -0.00007 2.13094 R11 2.12724 -0.00025 0.00000 -0.00046 -0.00046 2.12678 R12 2.86549 0.00199 0.00000 0.00362 0.00363 2.86912 R13 2.13402 -0.00038 0.00000 -0.00069 -0.00069 2.13332 R14 2.12636 -0.00026 0.00000 -0.00047 -0.00047 2.12589 A1 2.12363 -0.00260 0.00000 -0.00471 -0.00471 2.11893 A2 2.14628 0.00359 0.00000 0.00650 0.00650 2.15277 A3 2.01295 -0.00097 0.00000 -0.00176 -0.00175 2.01119 A4 2.11114 0.00293 0.00000 0.00532 0.00531 2.11645 A5 2.15441 -0.00350 0.00000 -0.00635 -0.00634 2.14807 A6 2.00736 0.00101 0.00000 0.00184 0.00183 2.00919 A7 2.10953 -0.00165 0.00000 -0.00300 -0.00301 2.10651 A8 2.12156 0.00204 0.00000 0.00370 0.00370 2.12527 A9 2.05073 -0.00029 0.00000 -0.00052 -0.00051 2.05022 A10 2.10578 -0.00001 0.00000 -0.00002 -0.00004 2.10574 A11 2.12817 -0.00066 0.00000 -0.00119 -0.00118 2.12699 A12 2.04766 0.00074 0.00000 0.00134 0.00135 2.04901 A13 1.87468 -0.00022 0.00000 -0.00040 -0.00040 1.87428 A14 1.90522 -0.00179 0.00000 -0.00324 -0.00325 1.90198 A15 2.01885 0.00357 0.00000 0.00647 0.00649 2.02534 A16 1.82844 0.00172 0.00000 0.00312 0.00312 1.83156 A17 1.91057 -0.00171 0.00000 -0.00311 -0.00312 1.90745 A18 1.91612 -0.00169 0.00000 -0.00306 -0.00306 1.91306 A19 2.02808 -0.00197 0.00000 -0.00358 -0.00356 2.02452 A20 1.86987 0.00117 0.00000 0.00213 0.00212 1.87199 A21 1.91265 -0.00004 0.00000 -0.00007 -0.00008 1.91256 A22 1.89956 0.00064 0.00000 0.00115 0.00115 1.90071 A23 1.92425 -0.00081 0.00000 -0.00146 -0.00148 1.92277 A24 1.81670 0.00147 0.00000 0.00266 0.00266 1.81936 D1 3.12857 0.00000 0.00000 0.00001 0.00001 3.12858 D2 -0.07478 0.00141 0.00000 0.00255 0.00255 -0.07223 D3 -0.04181 0.00091 0.00000 0.00165 0.00165 -0.04016 D4 3.03803 0.00231 0.00000 0.00419 0.00419 3.04221 D5 -2.05465 -0.00035 0.00000 -0.00063 -0.00064 -2.05529 D6 2.25530 -0.00137 0.00000 -0.00249 -0.00249 2.25281 D7 0.08453 -0.00032 0.00000 -0.00059 -0.00059 0.08394 D8 1.05984 0.00047 0.00000 0.00086 0.00085 1.06069 D9 -0.91340 -0.00055 0.00000 -0.00100 -0.00100 -0.91440 D10 -3.08417 0.00050 0.00000 0.00090 0.00090 -3.08327 D11 2.96988 0.00362 0.00000 0.00657 0.00657 2.97645 D12 -0.11417 0.00152 0.00000 0.00276 0.00276 -0.11141 D13 -0.01043 0.00003 0.00000 0.00006 0.00006 -0.01037 D14 -3.09449 -0.00207 0.00000 -0.00375 -0.00375 -3.09824 D15 0.05507 0.00012 0.00000 0.00022 0.00022 0.05530 D16 2.18244 0.00054 0.00000 0.00097 0.00097 2.18340 D17 -2.14005 0.00282 0.00000 0.00512 0.00511 -2.13494 D18 -2.93397 -0.00346 0.00000 -0.00628 -0.00628 -2.94025 D19 -0.80661 -0.00305 0.00000 -0.00554 -0.00553 -0.81215 D20 1.15408 -0.00076 0.00000 -0.00139 -0.00139 1.15270 D21 0.00142 -0.00063 0.00000 -0.00114 -0.00114 0.00028 D22 -3.08118 -0.00192 0.00000 -0.00349 -0.00348 -3.08467 D23 3.08774 0.00146 0.00000 0.00265 0.00265 3.09039 D24 0.00513 0.00017 0.00000 0.00031 0.00031 0.00544 D25 -0.08659 -0.00002 0.00000 -0.00004 -0.00005 -0.08665 D26 -2.19819 -0.00069 0.00000 -0.00125 -0.00126 -2.19945 D27 2.10266 -0.00236 0.00000 -0.00428 -0.00428 2.09839 D28 2.03344 0.00088 0.00000 0.00160 0.00159 2.03503 D29 -0.07816 0.00021 0.00000 0.00039 0.00038 -0.07778 D30 -2.06049 -0.00145 0.00000 -0.00264 -0.00264 -2.06313 D31 -2.25170 0.00106 0.00000 0.00192 0.00192 -2.24978 D32 1.91989 0.00039 0.00000 0.00071 0.00071 1.92060 D33 -0.06244 -0.00128 0.00000 -0.00231 -0.00231 -0.06475 Item Value Threshold Converged? Maximum Force 0.027571 0.000450 NO RMS Force 0.003912 0.000300 NO Maximum Displacement 0.028090 0.001800 NO RMS Displacement 0.009815 0.001200 NO Predicted change in Energy=-1.554068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.831100 6.671997 -1.365831 2 6 0 -4.366664 4.122412 -0.283580 3 6 0 -5.371828 4.972822 -0.583055 4 6 0 -5.092675 6.281282 -1.138514 5 1 0 -3.605315 7.658656 -1.798723 6 1 0 -4.552308 3.192807 0.278132 7 1 0 -6.423071 4.724822 -0.371563 8 1 0 -5.947936 6.950942 -1.310850 9 6 0 -2.648152 5.842929 -1.030924 10 1 0 -2.044546 6.410442 -0.265962 11 1 0 -1.981026 5.775159 -1.934790 12 6 0 -2.938630 4.448120 -0.506253 13 1 0 -2.405952 4.309868 0.479429 14 1 0 -2.476572 3.675823 -1.181252 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821078 0.000000 3 C 2.423588 1.350273 0.000000 4 C 1.340114 2.432843 1.448630 0.000000 5 H 1.100849 3.921776 3.436876 2.131965 0.000000 6 H 3.915037 1.101884 2.140492 3.440575 5.015369 7 H 3.390925 2.144632 1.100610 2.186489 4.310906 8 H 2.135844 3.399454 2.185073 1.099825 2.495346 9 C 1.482863 2.544010 2.894147 2.485845 2.191470 10 H 2.114213 3.260003 3.638421 3.173188 2.518609 11 H 2.133262 3.339062 3.737442 3.251550 2.490862 12 C 2.545781 1.481536 2.490314 2.898301 3.524554 13 H 3.318988 2.112276 3.219441 3.704416 4.224077 14 H 3.293307 2.139557 3.228398 3.692457 4.185486 6 7 8 9 10 6 H 0.000000 7 H 2.503782 0.000000 8 H 4.312333 2.462442 0.000000 9 C 3.516047 3.991858 3.492081 0.000000 10 H 4.115590 4.692967 4.076811 1.127643 0.000000 11 H 4.263456 4.824795 4.184274 1.125444 1.786787 12 C 2.189755 3.498004 3.995925 1.518271 2.169754 13 H 2.428001 4.127180 4.767182 2.165664 2.258015 14 H 2.582980 4.163033 4.774261 2.179080 2.915913 11 12 13 14 11 H 0.000000 12 C 2.172269 0.000000 13 H 2.855887 1.128906 0.000000 14 H 2.284863 1.124974 1.779007 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 -0.212043 -1.398261 0.015763 2 6 0 -0.036435 1.417344 0.013007 3 6 0 -1.236389 0.798203 0.009423 4 6 0 -1.322357 -0.647873 0.010687 5 1 0 -0.262876 -2.497856 0.029004 6 1 0 0.046309 2.505027 -0.142715 7 1 0 -2.179595 1.362798 -0.044786 8 1 0 -2.325335 -1.095325 -0.047938 9 6 0 1.156541 -0.829208 -0.029363 10 1 0 1.642515 -1.195122 -0.978844 11 1 0 1.767658 -1.279463 0.801558 12 6 0 1.251250 0.684894 0.031248 13 1 0 1.856177 1.049043 -0.849597 14 1 0 1.851745 1.000307 0.928736 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1416229 5.0026745 2.6214333 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 131.5198939392 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995175 -0.000054 0.000101 0.098113 Ang= -11.26 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) = 0.295544933672E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 0.003464290 0.000026244 -0.000203709 2 6 -0.006462645 0.011389917 0.005290766 3 6 0.007247760 -0.005509573 0.004163265 4 6 -0.002227429 -0.002443172 0.001575219 5 1 0.000152082 0.000413476 0.000475911 6 1 -0.000897286 -0.002416616 -0.005988776 7 1 0.000723620 -0.000456479 -0.001075556 8 1 -0.000442469 -0.000984753 -0.002764020 9 6 0.001868291 0.002040149 -0.002096676 10 1 -0.001002139 -0.000502486 0.000827784 11 1 -0.001656167 -0.001312564 -0.000857847 12 6 0.002142859 -0.002779017 0.003354888 13 1 -0.000313262 0.001578842 0.000005445 14 1 -0.002597504 0.000956033 -0.002706695 ------------------------------------------------------------------- Cartesian Forces: Max 0.011389917 RMS 0.003233484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010800262 RMS 0.001753394 Search for a local minimum. Step number 20 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 13 20 11 ITU= 0 0 0 0 0 0 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.01022140 RMS(Int)= 0.00003834 Iteration 2 RMS(Cart)= 0.00004212 RMS(Int)= 0.00001365 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53245 0.00265 0.00000 0.01225 0.01224 2.54469 R2 2.08030 0.00021 0.00000 0.00099 0.00099 2.08130 R3 2.80220 -0.00195 0.00000 -0.00902 -0.00902 2.79318 R4 2.55165 -0.01080 0.00000 -0.05000 -0.05000 2.50165 R5 2.08226 -0.00086 0.00000 -0.00400 -0.00400 2.07826 R6 2.79970 -0.00031 0.00000 -0.00145 -0.00143 2.79826 R7 2.73751 -0.00107 0.00000 -0.00494 -0.00495 2.73257 R8 2.07985 -0.00079 0.00000 -0.00368 -0.00368 2.07617 R9 2.07837 0.00018 0.00000 0.00082 0.00082 2.07919 R10 2.13094 -0.00023 0.00000 -0.00105 -0.00105 2.12988 R11 2.12678 -0.00021 0.00000 -0.00099 -0.00099 2.12579 R12 2.86912 -0.00030 0.00000 -0.00141 -0.00140 2.86771 R13 2.13332 -0.00034 0.00000 -0.00156 -0.00156 2.13177 R14 2.12589 -0.00010 0.00000 -0.00046 -0.00046 2.12543 A1 2.11893 0.00068 0.00000 0.00313 0.00313 2.12206 A2 2.15277 -0.00116 0.00000 -0.00539 -0.00539 2.14738 A3 2.01119 0.00051 0.00000 0.00234 0.00234 2.01353 A4 2.11645 -0.00101 0.00000 -0.00465 -0.00471 2.11174 A5 2.14807 0.00135 0.00000 0.00624 0.00623 2.15429 A6 2.00919 0.00011 0.00000 0.00049 0.00044 2.00963 A7 2.10651 0.00063 0.00000 0.00293 0.00293 2.10944 A8 2.12527 -0.00052 0.00000 -0.00242 -0.00243 2.12283 A9 2.05022 -0.00002 0.00000 -0.00008 -0.00010 2.05012 A10 2.10574 0.00012 0.00000 0.00054 0.00053 2.10627 A11 2.12699 0.00009 0.00000 0.00041 0.00041 2.12741 A12 2.04901 -0.00014 0.00000 -0.00063 -0.00063 2.04838 A13 1.87428 0.00117 0.00000 0.00541 0.00539 1.87968 A14 1.90198 -0.00018 0.00000 -0.00086 -0.00088 1.90110 A15 2.02534 -0.00138 0.00000 -0.00641 -0.00640 2.01894 A16 1.83156 0.00098 0.00000 0.00455 0.00455 1.83611 A17 1.90745 -0.00029 0.00000 -0.00133 -0.00132 1.90613 A18 1.91306 -0.00003 0.00000 -0.00016 -0.00018 1.91288 A19 2.02452 0.00046 0.00000 0.00213 0.00216 2.02668 A20 1.87199 0.00042 0.00000 0.00194 0.00193 1.87392 A21 1.91256 -0.00083 0.00000 -0.00383 -0.00385 1.90871 A22 1.90071 -0.00017 0.00000 -0.00077 -0.00078 1.89993 A23 1.92277 -0.00136 0.00000 -0.00631 -0.00633 1.91644 A24 1.81936 0.00169 0.00000 0.00782 0.00783 1.82719 D1 3.12858 -0.00014 0.00000 -0.00066 -0.00065 3.12793 D2 -0.07223 0.00130 0.00000 0.00603 0.00603 -0.06620 D3 -0.04016 0.00071 0.00000 0.00330 0.00331 -0.03685 D4 3.04221 0.00216 0.00000 0.00999 0.00999 3.05220 D5 -2.05529 -0.00010 0.00000 -0.00046 -0.00045 -2.05574 D6 2.25281 -0.00175 0.00000 -0.00809 -0.00808 2.24473 D7 0.08394 -0.00051 0.00000 -0.00237 -0.00236 0.08157 D8 1.06069 0.00071 0.00000 0.00329 0.00330 1.06399 D9 -0.91440 -0.00094 0.00000 -0.00433 -0.00433 -0.91873 D10 -3.08327 0.00030 0.00000 0.00139 0.00139 -3.08188 D11 2.97645 0.00370 0.00000 0.01713 0.01711 2.99356 D12 -0.11141 0.00159 0.00000 0.00735 0.00733 -0.10408 D13 -0.01037 0.00005 0.00000 0.00025 0.00025 -0.01012 D14 -3.09824 -0.00206 0.00000 -0.00953 -0.00952 -3.10776 D15 0.05530 0.00026 0.00000 0.00119 0.00120 0.05650 D16 2.18340 0.00067 0.00000 0.00310 0.00312 2.18653 D17 -2.13494 0.00246 0.00000 0.01137 0.01138 -2.12356 D18 -2.94025 -0.00308 0.00000 -0.01427 -0.01429 -2.95455 D19 -0.81215 -0.00267 0.00000 -0.01236 -0.01237 -0.82452 D20 1.15270 -0.00088 0.00000 -0.00409 -0.00411 1.14859 D21 0.00028 -0.00054 0.00000 -0.00250 -0.00251 -0.00223 D22 -3.08467 -0.00193 0.00000 -0.00893 -0.00893 -3.09360 D23 3.09039 0.00147 0.00000 0.00680 0.00679 3.09718 D24 0.00544 0.00008 0.00000 0.00037 0.00037 0.00581 D25 -0.08665 -0.00003 0.00000 -0.00014 -0.00013 -0.08678 D26 -2.19945 -0.00077 0.00000 -0.00355 -0.00356 -2.20301 D27 2.09839 -0.00196 0.00000 -0.00908 -0.00907 2.08932 D28 2.03503 0.00030 0.00000 0.00140 0.00141 2.03643 D29 -0.07778 -0.00044 0.00000 -0.00202 -0.00202 -0.07979 D30 -2.06313 -0.00163 0.00000 -0.00754 -0.00753 -2.07066 D31 -2.24978 0.00130 0.00000 0.00601 0.00601 -2.24377 D32 1.92060 0.00056 0.00000 0.00259 0.00258 1.92319 D33 -0.06475 -0.00063 0.00000 -0.00293 -0.00293 -0.06768 Item Value Threshold Converged? Maximum Force 0.010800 0.000450 NO RMS Force 0.001753 0.000300 NO Maximum Displacement 0.029772 0.001800 NO RMS Displacement 0.010237 0.001200 NO Predicted change in Energy=-1.740939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.824042 6.672583 -1.364080 2 6 0 -4.373701 4.135625 -0.282145 3 6 0 -5.360913 4.967265 -0.575874 4 6 0 -5.089309 6.273393 -1.133737 5 1 0 -3.600702 7.658964 -1.800198 6 1 0 -4.564138 3.202092 0.267167 7 1 0 -6.409539 4.712439 -0.369702 8 1 0 -5.949497 6.935629 -1.312876 9 6 0 -2.644925 5.846250 -1.030012 10 1 0 -2.037818 6.408932 -0.265074 11 1 0 -1.982470 5.772564 -1.936196 12 6 0 -2.944856 4.454690 -0.504183 13 1 0 -2.411538 4.313957 0.479858 14 1 0 -2.492327 3.683697 -1.186683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.812270 0.000000 3 C 2.427211 1.323816 0.000000 4 C 1.346592 2.409845 1.446012 0.000000 5 H 1.101375 3.913557 3.441302 2.140077 0.000000 6 H 3.905511 1.099770 2.112204 3.416318 5.006587 7 H 3.393486 2.117786 1.098663 2.182507 4.314846 8 H 2.142283 3.374250 2.182673 1.100260 2.505501 9 C 1.478088 2.544447 2.890579 2.483590 2.189207 10 H 2.113746 3.259534 3.635651 3.175617 2.522260 11 H 2.128083 3.336681 3.729995 3.247648 2.489111 12 C 2.536028 1.480777 2.470871 2.881440 3.518119 13 H 3.310345 2.112471 3.200030 3.689652 4.219222 14 H 3.276946 2.135883 3.201472 3.667920 4.172246 6 7 8 9 10 6 H 0.000000 7 H 2.468249 0.000000 8 H 4.284281 2.458413 0.000000 9 C 3.515342 3.986710 3.490982 0.000000 10 H 4.116964 4.690520 4.083691 1.127085 0.000000 11 H 4.257599 4.814220 4.180736 1.124920 1.789043 12 C 2.187706 3.476859 3.979562 1.517529 2.167706 13 H 2.432112 4.106647 4.754389 2.163816 2.254663 14 H 2.576437 4.131624 4.747949 2.173584 2.912532 11 12 13 14 11 H 0.000000 12 C 2.171092 0.000000 13 H 2.854636 1.128082 0.000000 14 H 2.277079 1.124731 1.783567 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 0.046692 -1.413685 0.014624 2 6 0 -0.298102 1.377366 0.010618 3 6 0 -1.348886 0.572178 0.006926 4 6 0 -1.182702 -0.864249 0.010263 5 1 0 0.190531 -2.505519 0.030025 6 1 0 -0.415028 2.461705 -0.130909 7 1 0 -2.374437 0.963480 -0.039858 8 1 0 -2.093903 -1.478874 -0.039964 9 6 0 1.287731 -0.612043 -0.029364 10 1 0 1.835441 -0.880235 -0.977208 11 1 0 1.964974 -0.941940 0.806073 12 6 0 1.100985 0.892751 0.030784 13 1 0 1.632395 1.361487 -0.846973 14 1 0 1.625720 1.305989 0.935718 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1680649 5.0376526 2.6381000 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 131.7443547113 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995978 -0.000096 0.000304 -0.089593 Ang= -10.28 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) = 0.296901923961E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.007405863 -0.000033559 0.000390560 2 6 0.019518611 -0.012215793 0.012881611 3 6 -0.018860891 0.015180584 -0.003831329 4 6 0.004548013 0.005920361 -0.002321224 5 1 -0.000557841 -0.000051277 0.000723774 6 1 0.000131588 -0.004909309 -0.004117750 7 1 -0.002310514 0.000106718 -0.000718044 8 1 0.000284992 -0.000809675 -0.002557862 9 6 0.003399667 0.000587639 -0.001227928 10 1 -0.000678572 -0.000091089 0.000751338 11 1 -0.000979339 -0.001192855 -0.000953275 12 6 0.005113903 -0.004001061 0.003067958 13 1 -0.000071922 0.001139458 0.000105179 14 1 -0.002131832 0.000369858 -0.002193007 ------------------------------------------------------------------- Cartesian Forces: Max 0.019518611 RMS 0.006071585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027764407 RMS 0.003681103 Search for a local minimum. Step number 21 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 13 21 11 ITU= 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00927949 RMS(Int)= 0.00001625 Iteration 2 RMS(Cart)= 0.00002132 RMS(Int)= 0.00000441 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54469 -0.00510 0.00000 -0.00918 -0.00919 2.53550 R2 2.08130 -0.00045 0.00000 -0.00080 -0.00080 2.08050 R3 2.79318 0.00496 0.00000 0.00894 0.00894 2.80212 R4 2.50165 0.02776 0.00000 0.05000 0.05000 2.55165 R5 2.07826 0.00209 0.00000 0.00376 0.00376 2.08202 R6 2.79826 0.00091 0.00000 0.00164 0.00164 2.79991 R7 2.73257 0.00309 0.00000 0.00556 0.00556 2.73812 R8 2.07617 0.00205 0.00000 0.00368 0.00368 2.07986 R9 2.07919 -0.00029 0.00000 -0.00053 -0.00053 2.07866 R10 2.12988 0.00010 0.00000 0.00018 0.00018 2.13006 R11 2.12579 0.00027 0.00000 0.00049 0.00049 2.12628 R12 2.86771 0.00249 0.00000 0.00448 0.00448 2.87220 R13 2.13177 -0.00008 0.00000 -0.00015 -0.00015 2.13161 R14 2.12543 0.00022 0.00000 0.00040 0.00040 2.12583 A1 2.12206 -0.00208 0.00000 -0.00374 -0.00374 2.11832 A2 2.14738 0.00311 0.00000 0.00561 0.00560 2.15298 A3 2.01353 -0.00102 0.00000 -0.00184 -0.00184 2.01169 A4 2.11174 0.00260 0.00000 0.00468 0.00467 2.11641 A5 2.15429 -0.00287 0.00000 -0.00518 -0.00517 2.14912 A6 2.00963 0.00061 0.00000 0.00109 0.00108 2.01072 A7 2.10944 -0.00179 0.00000 -0.00322 -0.00323 2.10621 A8 2.12283 0.00197 0.00000 0.00354 0.00354 2.12637 A9 2.05012 -0.00012 0.00000 -0.00021 -0.00021 2.04991 A10 2.10627 -0.00036 0.00000 -0.00064 -0.00066 2.10561 A11 2.12741 -0.00022 0.00000 -0.00040 -0.00039 2.12701 A12 2.04838 0.00063 0.00000 0.00113 0.00114 2.04951 A13 1.87968 -0.00054 0.00000 -0.00097 -0.00096 1.87871 A14 1.90110 -0.00151 0.00000 -0.00273 -0.00273 1.89837 A15 2.01894 0.00333 0.00000 0.00599 0.00600 2.02494 A16 1.83611 0.00131 0.00000 0.00235 0.00235 1.83846 A17 1.90613 -0.00122 0.00000 -0.00219 -0.00220 1.90393 A18 1.91288 -0.00150 0.00000 -0.00270 -0.00269 1.91019 A19 2.02668 -0.00141 0.00000 -0.00253 -0.00252 2.02416 A20 1.87392 0.00087 0.00000 0.00156 0.00155 1.87547 A21 1.90871 -0.00025 0.00000 -0.00044 -0.00045 1.90826 A22 1.89993 0.00050 0.00000 0.00090 0.00090 1.90083 A23 1.91644 -0.00047 0.00000 -0.00084 -0.00085 1.91560 A24 1.82719 0.00105 0.00000 0.00189 0.00189 1.82908 D1 3.12793 0.00003 0.00000 0.00006 0.00006 3.12799 D2 -0.06620 0.00121 0.00000 0.00219 0.00218 -0.06401 D3 -0.03685 0.00078 0.00000 0.00141 0.00141 -0.03545 D4 3.05220 0.00196 0.00000 0.00353 0.00353 3.05574 D5 -2.05574 -0.00055 0.00000 -0.00100 -0.00100 -2.05674 D6 2.24473 -0.00105 0.00000 -0.00189 -0.00190 2.24283 D7 0.08157 -0.00028 0.00000 -0.00051 -0.00051 0.08107 D8 1.06399 0.00013 0.00000 0.00024 0.00024 1.06423 D9 -0.91873 -0.00036 0.00000 -0.00066 -0.00066 -0.91939 D10 -3.08188 0.00041 0.00000 0.00073 0.00073 -3.08115 D11 2.99356 0.00302 0.00000 0.00544 0.00545 2.99901 D12 -0.10408 0.00139 0.00000 0.00250 0.00251 -0.10157 D13 -0.01012 -0.00004 0.00000 -0.00007 -0.00007 -0.01019 D14 -3.10776 -0.00167 0.00000 -0.00301 -0.00301 -3.11077 D15 0.05650 0.00016 0.00000 0.00029 0.00029 0.05678 D16 2.18653 0.00053 0.00000 0.00096 0.00096 2.18748 D17 -2.12356 0.00208 0.00000 0.00375 0.00375 -2.11981 D18 -2.95455 -0.00290 0.00000 -0.00523 -0.00523 -2.95977 D19 -0.82452 -0.00253 0.00000 -0.00456 -0.00456 -0.82907 D20 1.14859 -0.00098 0.00000 -0.00177 -0.00177 1.14682 D21 -0.00223 -0.00049 0.00000 -0.00088 -0.00087 -0.00310 D22 -3.09360 -0.00159 0.00000 -0.00286 -0.00286 -3.09646 D23 3.09718 0.00113 0.00000 0.00204 0.00204 3.09922 D24 0.00581 0.00003 0.00000 0.00005 0.00005 0.00586 D25 -0.08678 -0.00006 0.00000 -0.00010 -0.00011 -0.08689 D26 -2.20301 -0.00061 0.00000 -0.00109 -0.00109 -2.20410 D27 2.08932 -0.00188 0.00000 -0.00338 -0.00338 2.08593 D28 2.03643 0.00064 0.00000 0.00114 0.00114 2.03757 D29 -0.07979 0.00009 0.00000 0.00016 0.00015 -0.07964 D30 -2.07066 -0.00119 0.00000 -0.00214 -0.00214 -2.07279 D31 -2.24377 0.00070 0.00000 0.00126 0.00126 -2.24251 D32 1.92319 0.00015 0.00000 0.00028 0.00028 1.92346 D33 -0.06768 -0.00112 0.00000 -0.00202 -0.00201 -0.06969 Item Value Threshold Converged? Maximum Force 0.027764 0.000450 NO RMS Force 0.003681 0.000300 NO Maximum Displacement 0.027987 0.001800 NO RMS Displacement 0.009274 0.001200 NO Predicted change in Energy=-1.153050D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.829642 6.673459 -1.363279 2 6 0 -4.365628 4.125377 -0.276021 3 6 0 -5.371366 4.974691 -0.576689 4 6 0 -5.092732 6.281724 -1.136587 5 1 0 -3.604788 7.658768 -1.799969 6 1 0 -4.553543 3.187282 0.270367 7 1 0 -6.423577 4.723256 -0.374250 8 1 0 -5.949067 6.947113 -1.320723 9 6 0 -2.646459 5.844741 -1.028544 10 1 0 -2.039541 6.408708 -0.264264 11 1 0 -1.986913 5.771596 -1.937209 12 6 0 -2.937436 4.449396 -0.500866 13 1 0 -2.400279 4.310609 0.481269 14 1 0 -2.484803 3.681362 -1.186970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.821725 0.000000 3 C 2.425170 1.350276 0.000000 4 C 1.341731 2.432918 1.448951 0.000000 5 H 1.100951 3.922518 3.438239 2.133144 0.000000 6 H 3.917431 1.101760 2.140366 3.441775 5.018029 7 H 3.392634 2.145288 1.100612 2.186579 4.312247 8 H 2.137442 3.400129 2.185812 1.099980 2.496352 9 C 1.482816 2.545200 2.895907 2.487344 2.191846 10 H 2.117165 3.259512 3.640752 3.177900 2.524091 11 H 2.130353 3.335846 3.733711 3.247667 2.489533 12 C 2.546811 1.481647 2.491125 2.899461 3.526060 13 H 3.320918 2.114331 3.222986 3.708377 4.226708 14 H 3.285166 2.136464 3.221395 3.683167 4.177307 6 7 8 9 10 6 H 0.000000 7 H 2.504350 0.000000 8 H 4.314555 2.463029 0.000000 9 C 3.519407 3.994051 3.493968 0.000000 10 H 4.121119 4.698150 4.085385 1.127179 0.000000 11 H 4.259068 4.819320 4.178583 1.125177 1.790929 12 C 2.190784 3.499173 3.997584 1.519901 2.168202 13 H 2.437805 4.133898 4.774120 2.166495 2.255653 14 H 2.578300 4.154515 4.762787 2.175187 2.913427 11 12 13 14 11 H 0.000000 12 C 2.171356 0.000000 13 H 2.855589 1.128002 0.000000 14 H 2.275924 1.124940 1.784969 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 -0.197969 -1.400910 0.014125 2 6 0 -0.049861 1.416922 0.009768 3 6 0 -1.244179 0.786973 0.006158 4 6 0 -1.316680 -0.660157 0.010252 5 1 0 -0.239049 -2.500979 0.030044 6 1 0 0.021571 2.507814 -0.127072 7 1 0 -2.193316 1.342411 -0.038284 8 1 0 -2.315930 -1.117563 -0.037027 9 6 0 1.165262 -0.819144 -0.029363 10 1 0 1.659375 -1.177106 -0.977122 11 1 0 1.773798 -1.259753 0.808236 12 6 0 1.245217 0.697467 0.030623 13 1 0 1.851491 1.066528 -0.846083 14 1 0 1.831315 1.011745 0.937931 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1381907 4.9998477 2.6200637 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 131.5024126699 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996395 -0.000031 0.000076 0.084838 Ang= -9.73 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) = 0.291082831195E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-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 0.001348286 -0.000581251 0.000239897 2 6 -0.006709679 0.010813569 0.004393549 3 6 0.007543618 -0.005249663 0.003359824 4 6 -0.000242268 -0.002022093 0.001291256 5 1 0.000116000 0.000299269 0.000550962 6 1 -0.000696303 -0.001976405 -0.005268500 7 1 0.000828096 -0.000352923 -0.000711869 8 1 -0.000200780 -0.000966738 -0.002352573 9 6 0.000983906 0.001089638 -0.001415962 10 1 -0.000898206 -0.000118524 0.000454980 11 1 -0.001156603 -0.001014974 -0.000659243 12 6 0.001455844 -0.001591071 0.002126565 13 1 -0.000197294 0.001188091 -0.000052708 14 1 -0.002174616 0.000483074 -0.001956178 ------------------------------------------------------------------- Cartesian Forces: Max 0.010813569 RMS 0.002898380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011055762 RMS 0.001641450 Search for a local minimum. Step number 22 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 13 22 11 ITU= 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00970068 RMS(Int)= 0.00002554 Iteration 2 RMS(Cart)= 0.00002834 RMS(Int)= 0.00000896 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53550 0.00026 0.00000 0.00116 0.00115 2.53665 R2 2.08050 0.00007 0.00000 0.00033 0.00033 2.08083 R3 2.80212 -0.00204 0.00000 -0.00925 -0.00925 2.79286 R4 2.55165 -0.01106 0.00000 -0.05000 -0.04999 2.50166 R5 2.08202 -0.00081 0.00000 -0.00367 -0.00367 2.07836 R6 2.79991 -0.00063 0.00000 -0.00287 -0.00286 2.79704 R7 2.73812 -0.00153 0.00000 -0.00690 -0.00691 2.73122 R8 2.07986 -0.00084 0.00000 -0.00381 -0.00381 2.07605 R9 2.07866 -0.00003 0.00000 -0.00016 -0.00016 2.07850 R10 2.13006 -0.00023 0.00000 -0.00106 -0.00106 2.12900 R11 2.12628 -0.00008 0.00000 -0.00036 -0.00036 2.12592 R12 2.87220 -0.00080 0.00000 -0.00361 -0.00361 2.86859 R13 2.13161 -0.00029 0.00000 -0.00129 -0.00129 2.13032 R14 2.12583 -0.00001 0.00000 -0.00005 -0.00005 2.12578 A1 2.11832 0.00057 0.00000 0.00259 0.00259 2.12091 A2 2.15298 -0.00097 0.00000 -0.00439 -0.00439 2.14859 A3 2.01169 0.00041 0.00000 0.00185 0.00186 2.01355 A4 2.11641 -0.00083 0.00000 -0.00377 -0.00381 2.11260 A5 2.14912 0.00114 0.00000 0.00515 0.00515 2.15427 A6 2.01072 0.00002 0.00000 0.00009 0.00006 2.01077 A7 2.10621 0.00071 0.00000 0.00320 0.00320 2.10941 A8 2.12637 -0.00064 0.00000 -0.00289 -0.00290 2.12347 A9 2.04991 -0.00001 0.00000 -0.00005 -0.00007 2.04984 A10 2.10561 0.00029 0.00000 0.00130 0.00129 2.10690 A11 2.12701 -0.00005 0.00000 -0.00023 -0.00023 2.12678 A12 2.04951 -0.00019 0.00000 -0.00084 -0.00084 2.04867 A13 1.87871 0.00079 0.00000 0.00356 0.00356 1.88227 A14 1.89837 -0.00005 0.00000 -0.00021 -0.00022 1.89816 A15 2.02494 -0.00135 0.00000 -0.00612 -0.00612 2.01882 A16 1.83846 0.00067 0.00000 0.00301 0.00301 1.84147 A17 1.90393 0.00010 0.00000 0.00047 0.00047 1.90441 A18 1.91019 0.00004 0.00000 0.00020 0.00018 1.91037 A19 2.02416 0.00019 0.00000 0.00088 0.00089 2.02505 A20 1.87547 0.00036 0.00000 0.00161 0.00160 1.87708 A21 1.90826 -0.00077 0.00000 -0.00347 -0.00349 1.90477 A22 1.90083 -0.00005 0.00000 -0.00024 -0.00025 1.90058 A23 1.91560 -0.00080 0.00000 -0.00363 -0.00364 1.91196 A24 1.82908 0.00123 0.00000 0.00555 0.00556 1.83464 D1 3.12799 -0.00009 0.00000 -0.00041 -0.00040 3.12759 D2 -0.06401 0.00112 0.00000 0.00508 0.00508 -0.05893 D3 -0.03545 0.00060 0.00000 0.00273 0.00273 -0.03271 D4 3.05574 0.00182 0.00000 0.00822 0.00822 3.06395 D5 -2.05674 -0.00024 0.00000 -0.00111 -0.00110 -2.05784 D6 2.24283 -0.00140 0.00000 -0.00634 -0.00633 2.23650 D7 0.08107 -0.00043 0.00000 -0.00192 -0.00192 0.07915 D8 1.06423 0.00041 0.00000 0.00187 0.00188 1.06611 D9 -0.91939 -0.00074 0.00000 -0.00336 -0.00336 -0.92274 D10 -3.08115 0.00023 0.00000 0.00105 0.00105 -3.08010 D11 2.99901 0.00309 0.00000 0.01398 0.01396 3.01297 D12 -0.10157 0.00143 0.00000 0.00647 0.00646 -0.09511 D13 -0.01019 0.00000 0.00000 -0.00002 -0.00002 -0.01021 D14 -3.11077 -0.00167 0.00000 -0.00753 -0.00752 -3.11830 D15 0.05678 0.00028 0.00000 0.00125 0.00126 0.05804 D16 2.18748 0.00061 0.00000 0.00277 0.00279 2.19027 D17 -2.11981 0.00185 0.00000 0.00838 0.00839 -2.11143 D18 -2.95977 -0.00258 0.00000 -0.01167 -0.01168 -2.97145 D19 -0.82907 -0.00224 0.00000 -0.01015 -0.01015 -0.83922 D20 1.14682 -0.00100 0.00000 -0.00454 -0.00455 1.14227 D21 -0.00310 -0.00044 0.00000 -0.00200 -0.00201 -0.00511 D22 -3.09646 -0.00161 0.00000 -0.00727 -0.00727 -3.10373 D23 3.09922 0.00113 0.00000 0.00512 0.00512 3.10434 D24 0.00586 -0.00003 0.00000 -0.00014 -0.00014 0.00572 D25 -0.08689 -0.00004 0.00000 -0.00020 -0.00019 -0.08708 D26 -2.20410 -0.00060 0.00000 -0.00273 -0.00273 -2.20683 D27 2.08593 -0.00160 0.00000 -0.00726 -0.00725 2.07868 D28 2.03757 0.00012 0.00000 0.00053 0.00054 2.03811 D29 -0.07964 -0.00044 0.00000 -0.00200 -0.00200 -0.08164 D30 -2.07279 -0.00144 0.00000 -0.00653 -0.00652 -2.07932 D31 -2.24251 0.00099 0.00000 0.00449 0.00449 -2.23802 D32 1.92346 0.00043 0.00000 0.00196 0.00195 1.92542 D33 -0.06969 -0.00057 0.00000 -0.00257 -0.00257 -0.07226 Item Value Threshold Converged? Maximum Force 0.011056 0.000450 NO RMS Force 0.001641 0.000300 NO Maximum Displacement 0.028695 0.001800 NO RMS Displacement 0.009713 0.001200 NO Predicted change in Energy=-1.415895D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825253 6.672205 -1.360926 2 6 0 -4.372100 4.138422 -0.275859 3 6 0 -5.358813 4.970122 -0.571103 4 6 0 -5.086581 6.273923 -1.132244 5 1 0 -3.603295 7.657319 -1.799972 6 1 0 -4.564622 3.197523 0.260093 7 1 0 -6.408392 4.713311 -0.372740 8 1 0 -5.946743 6.932705 -1.321723 9 6 0 -2.645249 5.847144 -1.027595 10 1 0 -2.035971 6.408519 -0.264112 11 1 0 -1.989120 5.769709 -1.938140 12 6 0 -2.943774 4.455572 -0.499667 13 1 0 -2.406454 4.314193 0.481222 14 1 0 -2.499408 3.687415 -1.190970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.810066 0.000000 3 C 2.423368 1.323820 0.000000 4 C 1.342339 2.409200 1.445297 0.000000 5 H 1.101125 3.911089 3.437003 2.135365 0.000000 6 H 3.904841 1.099818 2.112755 3.416911 5.005777 7 H 3.389157 2.118105 1.098597 2.181637 4.309611 8 H 2.137783 3.373626 2.181931 1.099897 2.499107 9 C 1.477920 2.543001 2.888076 2.480564 2.188871 10 H 2.115198 3.257450 3.633801 3.174585 2.524851 11 H 2.125808 3.332097 3.723300 3.240057 2.487514 12 C 2.536185 1.480131 2.470279 2.880655 3.518088 13 H 3.311604 2.113724 3.202196 3.691462 4.220517 14 H 3.270432 2.132559 3.194647 3.658816 4.165284 6 7 8 9 10 6 H 0.000000 7 H 2.469327 0.000000 8 H 4.285322 2.457519 0.000000 9 C 3.516053 3.984427 3.487810 0.000000 10 H 4.120602 4.690799 4.085027 1.126618 0.000000 11 H 4.252244 4.805874 4.170769 1.124986 1.792386 12 C 2.187938 3.476509 3.978666 1.517991 2.166471 13 H 2.439988 4.111454 4.758241 2.164137 2.253660 14 H 2.571125 4.123362 4.736362 2.170804 2.911744 11 12 13 14 11 H 0.000000 12 C 2.169683 0.000000 13 H 2.854121 1.127317 0.000000 14 H 2.270376 1.124912 1.788216 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 0.016835 -1.412809 0.013223 2 6 0 -0.269978 1.382576 0.007706 3 6 0 -1.336056 0.597743 0.004170 4 6 0 -1.197569 -0.840893 0.009992 5 1 0 0.137714 -2.507138 0.030810 6 1 0 -0.366542 2.470967 -0.117519 7 1 0 -2.354322 1.008289 -0.034575 8 1 0 -2.120356 -1.438063 -0.030324 9 6 0 1.274327 -0.637473 -0.029352 10 1 0 1.819258 -0.915103 -0.975524 11 1 0 1.938678 -0.979257 0.811728 12 6 0 1.118884 0.871361 0.030269 13 1 0 1.663896 1.329335 -0.843840 14 1 0 1.643008 1.267942 0.943200 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1713133 5.0464302 2.6415980 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 131.7905694612 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997189 -0.000037 0.000234 -0.074921 Ang= -8.59 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) = 0.293436145132E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 -0.002266884 0.001859524 -0.000683779 2 6 0.018745444 -0.013054993 0.012317379 3 6 -0.019320032 0.014001293 -0.003848436 4 6 -0.000429751 0.004864379 -0.001671771 5 1 -0.000223329 0.000286155 0.000584076 6 1 0.000211648 -0.004440723 -0.003551402 7 1 -0.002314397 0.000127450 -0.000406054 8 1 -0.000192512 -0.000552485 -0.002248563 9 6 0.003625115 0.000181823 -0.001038459 10 1 -0.000499674 0.000157767 0.000544868 11 1 -0.000642508 -0.000919915 -0.000695701 12 6 0.004984383 -0.003449546 0.002178239 13 1 0.000072262 0.000831613 0.000106134 14 1 -0.001749765 0.000107658 -0.001586530 ------------------------------------------------------------------- Cartesian Forces: Max 0.019320032 RMS 0.005776592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027870163 RMS 0.003619887 Search for a local minimum. Step number 23 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 13 23 11 ITU= 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00916422 RMS(Int)= 0.00001118 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53665 0.00093 0.00000 0.00166 0.00166 2.53831 R2 2.08083 -0.00002 0.00000 -0.00004 -0.00004 2.08079 R3 2.79286 0.00533 0.00000 0.00957 0.00957 2.80243 R4 2.50166 0.02787 0.00000 0.05000 0.05000 2.55166 R5 2.07836 0.00203 0.00000 0.00364 0.00364 2.08200 R6 2.79704 0.00199 0.00000 0.00357 0.00357 2.80061 R7 2.73122 0.00412 0.00000 0.00738 0.00739 2.73860 R8 2.07605 0.00211 0.00000 0.00378 0.00378 2.07983 R9 2.07850 0.00021 0.00000 0.00037 0.00037 2.07888 R10 2.12900 0.00018 0.00000 0.00032 0.00032 2.12932 R11 2.12592 0.00025 0.00000 0.00045 0.00045 2.12637 R12 2.86859 0.00303 0.00000 0.00543 0.00543 2.87402 R13 2.13032 0.00002 0.00000 0.00004 0.00004 2.13036 R14 2.12578 0.00021 0.00000 0.00038 0.00038 2.12615 A1 2.12091 -0.00152 0.00000 -0.00273 -0.00273 2.11818 A2 2.14859 0.00254 0.00000 0.00455 0.00454 2.15313 A3 2.01355 -0.00100 0.00000 -0.00180 -0.00180 2.01175 A4 2.11260 0.00231 0.00000 0.00415 0.00414 2.11674 A5 2.15427 -0.00237 0.00000 -0.00425 -0.00425 2.15002 A6 2.01077 0.00030 0.00000 0.00055 0.00054 2.01131 A7 2.10941 -0.00197 0.00000 -0.00353 -0.00352 2.10589 A8 2.12347 0.00195 0.00000 0.00349 0.00349 2.12696 A9 2.04984 0.00005 0.00000 0.00010 0.00009 2.04994 A10 2.10690 -0.00080 0.00000 -0.00143 -0.00143 2.10547 A11 2.12678 0.00020 0.00000 0.00036 0.00036 2.12714 A12 2.04867 0.00063 0.00000 0.00113 0.00113 2.04980 A13 1.88227 -0.00071 0.00000 -0.00127 -0.00127 1.88100 A14 1.89816 -0.00138 0.00000 -0.00248 -0.00247 1.89568 A15 2.01882 0.00324 0.00000 0.00582 0.00582 2.02464 A16 1.84147 0.00103 0.00000 0.00186 0.00185 1.84333 A17 1.90441 -0.00099 0.00000 -0.00178 -0.00179 1.90262 A18 1.91037 -0.00134 0.00000 -0.00241 -0.00241 1.90797 A19 2.02505 -0.00064 0.00000 -0.00115 -0.00115 2.02390 A20 1.87708 0.00052 0.00000 0.00094 0.00094 1.87801 A21 1.90477 -0.00044 0.00000 -0.00079 -0.00079 1.90398 A22 1.90058 0.00031 0.00000 0.00055 0.00055 1.90113 A23 1.91196 -0.00039 0.00000 -0.00069 -0.00069 1.91126 A24 1.83464 0.00081 0.00000 0.00145 0.00145 1.83609 D1 3.12759 0.00007 0.00000 0.00013 0.00013 3.12772 D2 -0.05893 0.00106 0.00000 0.00191 0.00191 -0.05702 D3 -0.03271 0.00068 0.00000 0.00122 0.00122 -0.03149 D4 3.06395 0.00167 0.00000 0.00300 0.00300 3.06695 D5 -2.05784 -0.00064 0.00000 -0.00114 -0.00114 -2.05898 D6 2.23650 -0.00079 0.00000 -0.00141 -0.00142 2.23508 D7 0.07915 -0.00026 0.00000 -0.00046 -0.00046 0.07868 D8 1.06611 -0.00007 0.00000 -0.00013 -0.00013 1.06598 D9 -0.92274 -0.00022 0.00000 -0.00040 -0.00040 -0.92314 D10 -3.08010 0.00031 0.00000 0.00056 0.00056 -3.07954 D11 3.01297 0.00256 0.00000 0.00459 0.00459 3.01756 D12 -0.09511 0.00128 0.00000 0.00230 0.00230 -0.09281 D13 -0.01021 -0.00008 0.00000 -0.00014 -0.00014 -0.01035 D14 -3.11830 -0.00135 0.00000 -0.00242 -0.00242 -3.12072 D15 0.05804 0.00017 0.00000 0.00031 0.00031 0.05835 D16 2.19027 0.00054 0.00000 0.00097 0.00097 2.19124 D17 -2.11143 0.00154 0.00000 0.00276 0.00276 -2.10867 D18 -2.97145 -0.00246 0.00000 -0.00441 -0.00441 -2.97586 D19 -0.83922 -0.00209 0.00000 -0.00375 -0.00375 -0.84297 D20 1.14227 -0.00109 0.00000 -0.00196 -0.00196 1.14030 D21 -0.00511 -0.00038 0.00000 -0.00068 -0.00068 -0.00579 D22 -3.10373 -0.00132 0.00000 -0.00236 -0.00236 -3.10610 D23 3.10434 0.00088 0.00000 0.00158 0.00158 3.10592 D24 0.00572 -0.00006 0.00000 -0.00010 -0.00011 0.00562 D25 -0.08708 -0.00009 0.00000 -0.00017 -0.00017 -0.08725 D26 -2.20683 -0.00057 0.00000 -0.00103 -0.00103 -2.20786 D27 2.07868 -0.00149 0.00000 -0.00268 -0.00268 2.07600 D28 2.03811 0.00048 0.00000 0.00087 0.00087 2.03898 D29 -0.08164 0.00001 0.00000 0.00001 0.00001 -0.08163 D30 -2.07932 -0.00091 0.00000 -0.00164 -0.00164 -2.08096 D31 -2.23802 0.00044 0.00000 0.00078 0.00078 -2.23724 D32 1.92542 -0.00004 0.00000 -0.00008 -0.00008 1.92534 D33 -0.07226 -0.00096 0.00000 -0.00173 -0.00173 -0.07399 Item Value Threshold Converged? Maximum Force 0.027870 0.000450 NO RMS Force 0.003620 0.000300 NO Maximum Displacement 0.029525 0.001800 NO RMS Displacement 0.009160 0.001200 NO Predicted change in Energy=-8.766286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.828460 6.674739 -1.361090 2 6 0 -4.364975 4.127897 -0.269946 3 6 0 -5.371226 4.976253 -0.571619 4 6 0 -5.092971 6.282151 -1.135004 5 1 0 -3.603888 7.659027 -1.800608 6 1 0 -4.554161 3.182733 0.263645 7 1 0 -6.424016 4.721864 -0.376076 8 1 0 -5.950165 6.943876 -1.328770 9 6 0 -2.644999 5.846044 -1.026549 10 1 0 -2.035800 6.408535 -0.263575 11 1 0 -1.991094 5.768783 -1.939002 12 6 0 -2.936394 4.450534 -0.496762 13 1 0 -2.395707 4.310909 0.482552 14 1 0 -2.491919 3.684737 -1.190932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822206 0.000000 3 C 2.426571 1.350281 0.000000 4 C 1.343216 2.432923 1.449205 0.000000 5 H 1.101104 3.923144 3.439647 2.134522 0.000000 6 H 3.919249 1.101747 2.140556 3.442808 5.020096 7 H 3.394243 2.145626 1.100599 2.186812 4.313855 8 H 2.138950 3.400540 2.186318 1.100094 2.497817 9 C 1.482981 2.546133 2.897553 2.488879 2.192155 10 H 2.118734 3.259816 3.642992 3.181455 2.526875 11 H 2.128533 3.333701 3.731371 3.245242 2.488629 12 C 2.547535 1.482019 2.492066 2.900516 3.527037 13 H 3.322572 2.116072 3.226093 3.711807 4.228760 14 H 3.279544 2.133763 3.215894 3.676297 4.171709 6 7 8 9 10 6 H 0.000000 7 H 2.504901 0.000000 8 H 4.316342 2.463635 0.000000 9 C 3.521750 3.995981 3.495811 0.000000 10 H 4.126245 4.702547 4.091879 1.126787 0.000000 11 H 4.255422 4.815555 4.174621 1.125225 1.793972 12 C 2.191508 3.500241 3.998975 1.520866 2.167767 13 H 2.445327 4.139251 4.779913 2.167064 2.255277 14 H 2.573061 4.147410 4.753993 2.172948 2.913265 11 12 13 14 11 H 0.000000 12 C 2.170583 0.000000 13 H 2.855351 1.127338 0.000000 14 H 2.270173 1.125111 1.789384 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 -0.184716 -1.403202 0.012818 2 6 0 -0.062684 1.416359 0.006971 3 6 0 -1.251586 0.776236 0.003539 4 6 0 -1.311287 -0.671725 0.009995 5 1 0 -0.216038 -2.503714 0.030764 6 1 0 -0.001292 2.509689 -0.114303 7 1 0 -2.205909 1.323248 -0.033363 8 1 0 -2.306811 -1.138313 -0.027852 9 6 0 1.173478 -0.809260 -0.029331 10 1 0 1.673756 -1.161615 -0.975489 11 1 0 1.780845 -1.241550 0.813499 12 6 0 1.239431 0.709010 0.030162 13 1 0 1.846251 1.083157 -0.843151 14 1 0 1.813378 1.024579 0.944972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1355288 4.9966401 2.6187198 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 131.4844729772 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997517 -0.000021 0.000064 0.070423 Ang= -8.08 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) = 0.288199918079E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000471675 -0.001215898 0.000581117 2 6 -0.006702886 0.010341513 0.003613182 3 6 0.007854767 -0.005064117 0.002762978 4 6 0.001582254 -0.001623516 0.001015167 5 1 0.000033002 0.000152891 0.000629516 6 1 -0.000572328 -0.001561247 -0.004688135 7 1 0.000886020 -0.000249997 -0.000444109 8 1 0.000005378 -0.000926405 -0.002012515 9 6 0.000258170 0.000585794 -0.001146141 10 1 -0.000774798 0.000056975 0.000260903 11 1 -0.000875479 -0.000782588 -0.000413330 12 6 0.000724993 -0.000916552 0.001328258 13 1 -0.000113395 0.000921822 -0.000102114 14 1 -0.001834024 0.000281324 -0.001384778 ------------------------------------------------------------------- Cartesian Forces: Max 0.010341513 RMS 0.002727906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011288505 RMS 0.001622681 Search for a local minimum. Step number 24 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 13 24 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00972111 RMS(Int)= 0.00001896 Iteration 2 RMS(Cart)= 0.00002087 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53831 -0.00195 0.00000 -0.00863 -0.00863 2.52968 R2 2.08079 -0.00011 0.00000 -0.00048 -0.00048 2.08031 R3 2.80243 -0.00225 0.00000 -0.00997 -0.00998 2.79245 R4 2.55166 -0.01129 0.00000 -0.05000 -0.04999 2.50167 R5 2.08200 -0.00083 0.00000 -0.00369 -0.00369 2.07831 R6 2.80061 -0.00109 0.00000 -0.00485 -0.00485 2.79577 R7 2.73860 -0.00190 0.00000 -0.00843 -0.00843 2.73017 R8 2.07983 -0.00087 0.00000 -0.00385 -0.00385 2.07598 R9 2.07888 -0.00021 0.00000 -0.00092 -0.00092 2.07796 R10 2.12932 -0.00021 0.00000 -0.00095 -0.00095 2.12837 R11 2.12637 -0.00012 0.00000 -0.00053 -0.00053 2.12584 R12 2.87402 -0.00115 0.00000 -0.00508 -0.00509 2.86894 R13 2.13036 -0.00026 0.00000 -0.00114 -0.00114 2.12922 R14 2.12615 -0.00006 0.00000 -0.00027 -0.00027 2.12588 A1 2.11818 0.00044 0.00000 0.00196 0.00196 2.12014 A2 2.15313 -0.00081 0.00000 -0.00358 -0.00359 2.14954 A3 2.01175 0.00038 0.00000 0.00166 0.00166 2.01342 A4 2.11674 -0.00071 0.00000 -0.00316 -0.00319 2.11355 A5 2.15002 0.00093 0.00000 0.00411 0.00411 2.15413 A6 2.01131 0.00003 0.00000 0.00012 0.00009 2.01140 A7 2.10589 0.00079 0.00000 0.00349 0.00350 2.10939 A8 2.12696 -0.00071 0.00000 -0.00313 -0.00315 2.12381 A9 2.04994 -0.00005 0.00000 -0.00020 -0.00022 2.04972 A10 2.10547 0.00044 0.00000 0.00194 0.00194 2.10741 A11 2.12714 -0.00019 0.00000 -0.00084 -0.00085 2.12630 A12 2.04980 -0.00021 0.00000 -0.00093 -0.00094 2.04886 A13 1.88100 0.00059 0.00000 0.00262 0.00262 1.88362 A14 1.89568 0.00005 0.00000 0.00022 0.00021 1.89589 A15 2.02464 -0.00131 0.00000 -0.00582 -0.00583 2.01881 A16 1.84333 0.00045 0.00000 0.00201 0.00200 1.84533 A17 1.90262 0.00027 0.00000 0.00122 0.00122 1.90384 A18 1.90797 0.00011 0.00000 0.00049 0.00048 1.90845 A19 2.02390 -0.00003 0.00000 -0.00013 -0.00013 2.02377 A20 1.87801 0.00033 0.00000 0.00148 0.00148 1.87949 A21 1.90398 -0.00064 0.00000 -0.00286 -0.00286 1.90112 A22 1.90113 0.00002 0.00000 0.00009 0.00009 1.90122 A23 1.91126 -0.00046 0.00000 -0.00203 -0.00204 1.90923 A24 1.83609 0.00090 0.00000 0.00398 0.00398 1.84008 D1 3.12772 -0.00003 0.00000 -0.00014 -0.00013 3.12759 D2 -0.05702 0.00098 0.00000 0.00436 0.00436 -0.05267 D3 -0.03149 0.00052 0.00000 0.00230 0.00231 -0.02918 D4 3.06695 0.00153 0.00000 0.00680 0.00680 3.07375 D5 -2.05898 -0.00027 0.00000 -0.00121 -0.00121 -2.06019 D6 2.23508 -0.00113 0.00000 -0.00500 -0.00500 2.23008 D7 0.07868 -0.00036 0.00000 -0.00159 -0.00159 0.07710 D8 1.06598 0.00025 0.00000 0.00110 0.00110 1.06708 D9 -0.92314 -0.00061 0.00000 -0.00269 -0.00269 -0.92584 D10 -3.07954 0.00016 0.00000 0.00072 0.00072 -3.07882 D11 3.01756 0.00262 0.00000 0.01159 0.01158 3.02915 D12 -0.09281 0.00130 0.00000 0.00578 0.00577 -0.08704 D13 -0.01035 -0.00004 0.00000 -0.00017 -0.00018 -0.01053 D14 -3.12072 -0.00135 0.00000 -0.00599 -0.00599 -3.12671 D15 0.05835 0.00028 0.00000 0.00124 0.00125 0.05960 D16 2.19124 0.00054 0.00000 0.00241 0.00242 2.19366 D17 -2.10867 0.00145 0.00000 0.00641 0.00641 -2.10226 D18 -2.97586 -0.00218 0.00000 -0.00966 -0.00967 -2.98552 D19 -0.84297 -0.00192 0.00000 -0.00849 -0.00849 -0.85146 D20 1.14030 -0.00101 0.00000 -0.00449 -0.00450 1.13581 D21 -0.00579 -0.00037 0.00000 -0.00166 -0.00167 -0.00746 D22 -3.10610 -0.00134 0.00000 -0.00596 -0.00596 -3.11206 D23 3.10592 0.00087 0.00000 0.00385 0.00385 3.10977 D24 0.00562 -0.00010 0.00000 -0.00044 -0.00044 0.00517 D25 -0.08725 -0.00005 0.00000 -0.00022 -0.00022 -0.08747 D26 -2.20786 -0.00048 0.00000 -0.00215 -0.00215 -2.21000 D27 2.07600 -0.00132 0.00000 -0.00583 -0.00583 2.07017 D28 2.03898 0.00001 0.00000 0.00006 0.00007 2.03904 D29 -0.08163 -0.00042 0.00000 -0.00186 -0.00186 -0.08349 D30 -2.08096 -0.00125 0.00000 -0.00554 -0.00554 -2.08650 D31 -2.23724 0.00076 0.00000 0.00338 0.00339 -2.23385 D32 1.92534 0.00033 0.00000 0.00146 0.00146 1.92680 D33 -0.07399 -0.00050 0.00000 -0.00223 -0.00222 -0.07621 Item Value Threshold Converged? Maximum Force 0.011289 0.000450 NO RMS Force 0.001623 0.000300 NO Maximum Displacement 0.031628 0.001800 NO RMS Displacement 0.009731 0.001200 NO Predicted change in Energy=-1.223167D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.826286 6.671862 -1.358298 2 6 0 -4.370727 4.140732 -0.270724 3 6 0 -5.357010 4.972485 -0.567280 4 6 0 -5.084214 6.274404 -1.131086 5 1 0 -3.605230 7.655934 -1.799446 6 1 0 -4.564609 3.193793 0.253932 7 1 0 -6.407279 4.714067 -0.374937 8 1 0 -5.944317 6.930269 -1.329082 9 6 0 -2.645690 5.847760 -1.025652 10 1 0 -2.034834 6.408899 -0.263748 11 1 0 -1.994511 5.767500 -1.939448 12 6 0 -2.943014 4.456317 -0.496180 13 1 0 -2.402387 4.314205 0.482115 14 1 0 -2.505668 3.689855 -1.193901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.808176 0.000000 3 C 2.420064 1.323826 0.000000 4 C 1.338649 2.408701 1.444745 0.000000 5 H 1.100852 3.908915 3.433346 2.131366 0.000000 6 H 3.904020 1.099795 2.113299 3.417371 5.004745 7 H 3.385481 2.118282 1.098563 2.181035 4.305262 8 H 2.133936 3.373103 2.181328 1.099609 2.493824 9 C 1.477702 2.541576 2.885735 2.477809 2.188371 10 H 2.115772 3.255921 3.632117 3.173181 2.525789 11 H 2.123913 3.328275 3.717700 3.233677 2.486001 12 C 2.536150 1.479455 2.469588 2.879806 3.517752 13 H 3.312575 2.114526 3.203804 3.692829 4.221315 14 H 3.265490 2.129316 3.188722 3.651402 4.159989 6 7 8 9 10 6 H 0.000000 7 H 2.470252 0.000000 8 H 4.286115 2.456884 0.000000 9 C 3.516124 3.982240 3.484944 0.000000 10 H 4.123671 4.690746 4.085440 1.126286 0.000000 11 H 4.247386 4.798952 4.162397 1.124944 1.794711 12 C 2.187740 3.475956 3.977686 1.518175 2.165962 13 H 2.445934 4.115044 4.761249 2.164335 2.253697 14 H 2.565450 4.116100 4.726824 2.168979 2.912056 11 12 13 14 11 H 0.000000 12 C 2.168382 0.000000 13 H 2.853488 1.126735 0.000000 14 H 2.265774 1.124967 1.791510 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 -0.010087 -1.411542 0.012104 2 6 0 -0.244374 1.386835 0.005194 3 6 0 -1.324012 0.620749 0.001922 4 6 0 -1.210708 -0.819524 0.009847 5 1 0 0.090260 -2.507643 0.031273 6 1 0 -0.321925 2.478198 -0.106434 7 1 0 -2.335210 1.048836 -0.030607 8 1 0 -2.143719 -1.400559 -0.022218 9 6 0 1.261663 -0.660181 -0.029278 10 1 0 1.803379 -0.947446 -0.974022 11 1 0 1.914902 -1.012640 0.816033 12 6 0 1.134612 0.851510 0.029920 13 1 0 1.691420 1.299543 -0.841151 14 1 0 1.658331 1.234637 0.948877 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1743590 5.0545088 2.6447798 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 131.8329776300 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998112 -0.000007 0.000187 -0.061420 Ang= -7.04 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) = 0.291495829857E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 0.002199629 0.003508009 -0.001648157 2 6 0.018006424 -0.013713482 0.011804687 3 6 -0.019743976 0.013021312 -0.003810020 4 6 -0.004877437 0.003875253 -0.001083154 5 1 0.000050619 0.000615361 0.000434100 6 1 0.000228284 -0.004094340 -0.003040347 7 1 -0.002316717 0.000155668 -0.000174473 8 1 -0.000596404 -0.000339813 -0.001991585 9 6 0.003927015 -0.000040081 -0.000889150 10 1 -0.000342904 0.000268677 0.000434110 11 1 -0.000342552 -0.000725172 -0.000565629 12 6 0.004980926 -0.003063089 0.001617202 13 1 0.000199878 0.000618606 0.000124159 14 1 -0.001372785 -0.000086909 -0.001211742 ------------------------------------------------------------------- Cartesian Forces: Max 0.019743976 RMS 0.005732172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027985463 RMS 0.003712859 Search for a local minimum. Step number 25 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 13 25 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Skip linear search -- no minimum in search direction. Steepest descent instead of Quadratic search. Steepest descent step scaled to max of 0.05000. Iteration 1 RMS(Cart)= 0.00944081 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001275 RMS(Int)= 0.00000395 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000395 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52968 0.00626 0.00000 0.01118 0.01118 2.54086 R2 2.08031 0.00039 0.00000 0.00069 0.00069 2.08100 R3 2.79245 0.00576 0.00000 0.01030 0.01029 2.80274 R4 2.50167 0.02799 0.00000 0.05000 0.05001 2.55167 R5 2.07831 0.00203 0.00000 0.00364 0.00364 2.08195 R6 2.79577 0.00308 0.00000 0.00550 0.00550 2.80127 R7 2.73017 0.00495 0.00000 0.00885 0.00885 2.73902 R8 2.07598 0.00215 0.00000 0.00384 0.00384 2.07982 R9 2.07796 0.00062 0.00000 0.00111 0.00111 2.07907 R10 2.12837 0.00024 0.00000 0.00043 0.00043 2.12880 R11 2.12584 0.00031 0.00000 0.00056 0.00056 2.12640 R12 2.86894 0.00353 0.00000 0.00631 0.00630 2.87524 R13 2.12922 0.00013 0.00000 0.00022 0.00022 2.12945 R14 2.12588 0.00028 0.00000 0.00050 0.00050 2.12637 A1 2.12014 -0.00107 0.00000 -0.00192 -0.00191 2.11822 A2 2.14954 0.00204 0.00000 0.00365 0.00365 2.15318 A3 2.01342 -0.00096 0.00000 -0.00172 -0.00172 2.01170 A4 2.11355 0.00202 0.00000 0.00361 0.00360 2.11715 A5 2.15413 -0.00192 0.00000 -0.00342 -0.00342 2.15071 A6 2.01140 0.00008 0.00000 0.00015 0.00014 2.01154 A7 2.10939 -0.00211 0.00000 -0.00378 -0.00376 2.10562 A8 2.12381 0.00196 0.00000 0.00349 0.00349 2.12730 A9 2.04972 0.00018 0.00000 0.00032 0.00031 2.05003 A10 2.10741 -0.00117 0.00000 -0.00208 -0.00208 2.10533 A11 2.12630 0.00056 0.00000 0.00101 0.00101 2.12730 A12 2.04886 0.00063 0.00000 0.00112 0.00112 2.04998 A13 1.88362 -0.00078 0.00000 -0.00139 -0.00138 1.88223 A14 1.89589 -0.00126 0.00000 -0.00225 -0.00225 1.89365 A15 2.01881 0.00315 0.00000 0.00562 0.00561 2.02443 A16 1.84533 0.00084 0.00000 0.00150 0.00149 1.84682 A17 1.90384 -0.00089 0.00000 -0.00159 -0.00159 1.90226 A18 1.90845 -0.00122 0.00000 -0.00217 -0.00217 1.90628 A19 2.02377 0.00001 0.00000 0.00002 0.00001 2.02379 A20 1.87949 0.00026 0.00000 0.00047 0.00047 1.87996 A21 1.90112 -0.00055 0.00000 -0.00098 -0.00098 1.90014 A22 1.90122 0.00011 0.00000 0.00020 0.00020 1.90141 A23 1.90923 -0.00040 0.00000 -0.00071 -0.00071 1.90852 A24 1.84008 0.00065 0.00000 0.00115 0.00115 1.84123 D1 3.12759 0.00011 0.00000 0.00020 0.00020 3.12778 D2 -0.05267 0.00094 0.00000 0.00169 0.00169 -0.05098 D3 -0.02918 0.00060 0.00000 0.00107 0.00107 -0.02811 D4 3.07375 0.00143 0.00000 0.00256 0.00256 3.07631 D5 -2.06019 -0.00064 0.00000 -0.00115 -0.00115 -2.06134 D6 2.23008 -0.00058 0.00000 -0.00104 -0.00105 2.22903 D7 0.07710 -0.00024 0.00000 -0.00042 -0.00042 0.07667 D8 1.06708 -0.00018 0.00000 -0.00033 -0.00033 1.06675 D9 -0.92584 -0.00012 0.00000 -0.00022 -0.00023 -0.92606 D10 -3.07882 0.00022 0.00000 0.00040 0.00040 -3.07842 D11 3.02915 0.00219 0.00000 0.00391 0.00392 3.03306 D12 -0.08704 0.00119 0.00000 0.00213 0.00213 -0.08490 D13 -0.01053 -0.00009 0.00000 -0.00016 -0.00016 -0.01069 D14 -3.12671 -0.00109 0.00000 -0.00194 -0.00195 -3.12866 D15 0.05960 0.00018 0.00000 0.00032 0.00032 0.05992 D16 2.19366 0.00053 0.00000 0.00095 0.00095 2.19461 D17 -2.10226 0.00115 0.00000 0.00205 0.00205 -2.10021 D18 -2.98552 -0.00209 0.00000 -0.00374 -0.00374 -2.98926 D19 -0.85146 -0.00174 0.00000 -0.00311 -0.00311 -0.85457 D20 1.13581 -0.00112 0.00000 -0.00201 -0.00201 1.13380 D21 -0.00746 -0.00030 0.00000 -0.00053 -0.00053 -0.00799 D22 -3.11206 -0.00110 0.00000 -0.00196 -0.00196 -3.11401 D23 3.10977 0.00068 0.00000 0.00122 0.00122 3.11099 D24 0.00517 -0.00011 0.00000 -0.00020 -0.00020 0.00497 D25 -0.08747 -0.00012 0.00000 -0.00021 -0.00021 -0.08769 D26 -2.21000 -0.00055 0.00000 -0.00099 -0.00099 -2.21099 D27 2.07017 -0.00117 0.00000 -0.00209 -0.00209 2.06808 D28 2.03904 0.00039 0.00000 0.00069 0.00069 2.03973 D29 -0.08349 -0.00005 0.00000 -0.00009 -0.00009 -0.08358 D30 -2.08650 -0.00066 0.00000 -0.00119 -0.00119 -2.08769 D31 -2.23385 0.00023 0.00000 0.00041 0.00041 -2.23344 D32 1.92680 -0.00021 0.00000 -0.00037 -0.00037 1.92644 D33 -0.07621 -0.00082 0.00000 -0.00146 -0.00146 -0.07767 Item Value Threshold Converged? Maximum Force 0.027985 0.000450 NO RMS Force 0.003713 0.000300 NO Maximum Displacement 0.032258 0.001800 NO RMS Displacement 0.009437 0.001200 NO Predicted change in Energy=-6.927493D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.827444 6.675845 -1.359302 2 6 0 -4.364496 4.129987 -0.264960 3 6 0 -5.371183 4.977525 -0.567513 4 6 0 -5.093250 6.282502 -1.133756 5 1 0 -3.602904 7.659348 -1.800869 6 1 0 -4.554460 3.178988 0.257819 7 1 0 -6.424349 4.720726 -0.377250 8 1 0 -5.951153 6.941103 -1.335450 9 6 0 -2.643803 5.847026 -1.024963 10 1 0 -2.032896 6.408977 -0.263360 11 1 0 -1.994237 5.766596 -1.940255 12 6 0 -2.935591 4.451499 -0.493592 13 1 0 -2.391968 4.311013 0.483413 14 1 0 -2.498040 3.686946 -1.193697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.822659 0.000000 3 C 2.427828 1.350288 0.000000 4 C 1.344564 2.432943 1.449429 0.000000 5 H 1.101217 3.923701 3.440952 2.135854 0.000000 6 H 3.920668 1.101718 2.140781 3.443629 5.021681 7 H 3.395708 2.145828 1.100593 2.187070 4.315408 8 H 2.140344 3.400854 2.186717 1.100197 2.499352 9 C 1.483149 2.546883 2.898947 2.490234 2.192354 10 H 2.119601 3.260392 3.644959 3.184234 2.528297 11 H 2.127178 3.332152 3.729721 3.243529 2.487920 12 C 2.548052 1.482367 2.492845 2.901357 3.527687 13 H 3.323946 2.117475 3.228685 3.714691 4.230326 14 H 3.275401 2.131314 3.211332 3.670915 4.167656 6 7 8 9 10 6 H 0.000000 7 H 2.505345 0.000000 8 H 4.317727 2.464171 0.000000 9 C 3.523432 3.997576 3.497424 0.000000 10 H 4.130707 4.706169 4.096983 1.126514 0.000000 11 H 4.252293 4.812767 4.171623 1.125240 1.796141 12 C 2.191949 3.501064 4.000058 1.521510 2.167852 13 H 2.451274 4.143513 4.784708 2.167477 2.255672 14 H 2.567837 4.141400 4.746960 2.171558 2.913990 11 12 13 14 11 H 0.000000 12 C 2.169900 0.000000 13 H 2.855010 1.126854 0.000000 14 H 2.266299 1.125229 1.792598 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 -0.172902 -1.405144 0.011768 2 6 0 -0.074099 1.415775 0.004560 3 6 0 -1.258105 0.766624 0.001401 4 6 0 -1.306426 -0.681975 0.009864 5 1 0 -0.195349 -2.505962 0.031154 6 1 0 -0.021409 2.510894 -0.103709 7 1 0 -2.216854 1.306198 -0.029673 8 1 0 -2.298527 -1.156601 -0.020124 9 6 0 1.180688 -0.800297 -0.029252 10 1 0 1.685843 -1.148411 -0.974064 11 1 0 1.787549 -1.225544 0.817536 12 6 0 1.234124 0.719124 0.029851 13 1 0 1.841181 1.097947 -0.840653 14 1 0 1.797885 1.036834 0.950380 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1332873 4.9938795 2.6175473 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 131.4688930931 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998350 -0.000017 0.000053 0.057417 Ang= -6.58 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) = 0.286288506659E-01 A.U. after 10 cycles NFock= 9 Conv=0.58D-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 -0.002118132 -0.001826968 0.000871196 2 6 -0.006661572 0.009982726 0.002913456 3 6 0.008123424 -0.004895727 0.002302771 4 6 0.003218178 -0.001263707 0.000765472 5 1 -0.000055421 0.000032836 0.000684303 6 1 -0.000496382 -0.001229832 -0.004183267 7 1 0.000927781 -0.000159642 -0.000244947 8 1 0.000189290 -0.000887553 -0.001727398 9 6 -0.000328568 0.000291301 -0.000958736 10 1 -0.000674267 0.000120941 0.000145085 11 1 -0.000655806 -0.000613010 -0.000251307 12 6 0.000114375 -0.000447719 0.000820652 13 1 -0.000055659 0.000735968 -0.000140881 14 1 -0.001527240 0.000160385 -0.000996400 ------------------------------------------------------------------- Cartesian Forces: Max 0.009982726 RMS 0.002675560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011481984 RMS 0.001662245 Search for a local minimum. Step number 26 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 13 26 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.99993. Iteration 1 RMS(Cart)= 0.07450155 RMS(Int)= 0.00324386 Iteration 2 RMS(Cart)= 0.00371170 RMS(Int)= 0.00000500 Iteration 3 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000005 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54086 -0.00393 -0.00416 0.00000 -0.00416 2.53670 R2 2.08100 -0.00026 -0.00200 0.00000 -0.00200 2.07900 R3 2.80274 -0.00242 -0.00466 0.00000 -0.00466 2.79808 R4 2.55167 -0.01148 -0.01729 0.00000 -0.01729 2.53438 R5 2.08195 -0.00084 -0.00344 0.00000 -0.00344 2.07850 R6 2.80127 -0.00149 0.00392 0.00000 0.00392 2.80518 R7 2.73902 -0.00224 -0.00800 0.00000 -0.00800 2.73103 R8 2.07982 -0.00089 -0.00181 0.00000 -0.00181 2.07801 R9 2.07907 -0.00036 -0.00129 0.00000 -0.00129 2.07778 R10 2.12880 -0.00021 0.00470 0.00000 0.00470 2.13351 R11 2.12640 -0.00013 0.00280 0.00000 0.00280 2.12920 R12 2.87524 -0.00143 -0.01175 0.00000 -0.01175 2.86348 R13 2.12945 -0.00024 -0.00321 0.00000 -0.00321 2.12624 R14 2.12637 -0.00008 0.00783 0.00000 0.00783 2.13420 A1 2.11822 0.00030 0.00195 0.00000 0.00195 2.12017 A2 2.15318 -0.00066 -0.00572 0.00000 -0.00572 2.14746 A3 2.01170 0.00036 0.00339 0.00000 0.00339 2.01509 A4 2.11715 -0.00063 0.00936 0.00000 0.00936 2.12651 A5 2.15071 0.00074 -0.00439 0.00000 -0.00439 2.14632 A6 2.01154 0.00006 -0.00133 0.00000 -0.00133 2.01021 A7 2.10562 0.00086 0.00042 0.00000 0.00042 2.10605 A8 2.12730 -0.00075 -0.00313 0.00000 -0.00313 2.12417 A9 2.05003 -0.00009 0.00290 0.00000 0.00290 2.05293 A10 2.10533 0.00057 0.00094 0.00000 0.00094 2.10628 A11 2.12730 -0.00032 -0.00127 0.00000 -0.00127 2.12604 A12 2.04998 -0.00023 0.00087 0.00000 0.00087 2.05086 A13 1.88223 0.00048 -0.00540 0.00000 -0.00540 1.87684 A14 1.89365 0.00012 0.01236 0.00000 0.01236 1.90601 A15 2.02443 -0.00128 -0.00715 0.00000 -0.00715 2.01727 A16 1.84682 0.00030 -0.00739 0.00000 -0.00739 1.83943 A17 1.90226 0.00035 0.01065 0.00000 0.01065 1.91291 A18 1.90628 0.00016 -0.00324 0.00000 -0.00324 1.90304 A19 2.02379 -0.00024 -0.00621 0.00000 -0.00621 2.01758 A20 1.87996 0.00034 0.01985 0.00000 0.01985 1.89981 A21 1.90014 -0.00050 -0.02709 0.00000 -0.02709 1.87305 A22 1.90141 0.00007 -0.00014 0.00000 -0.00014 1.90127 A23 1.90852 -0.00023 0.00117 0.00000 0.00117 1.90969 A24 1.84123 0.00066 0.01447 0.00000 0.01447 1.85570 D1 3.12778 0.00002 0.01489 0.00000 0.01489 -3.14051 D2 -0.05098 0.00087 0.04561 0.00000 0.04561 -0.00537 D3 -0.02811 0.00045 -0.00487 0.00000 -0.00487 -0.03298 D4 3.07631 0.00130 0.02585 0.00000 0.02585 3.10216 D5 -2.06134 -0.00025 0.10556 0.00000 0.10556 -1.95578 D6 2.22903 -0.00092 0.11079 0.00000 0.11079 2.33982 D7 0.07667 -0.00030 0.11035 0.00000 0.11035 0.18703 D8 1.06675 0.00015 0.08689 0.00000 0.08689 1.15365 D9 -0.92606 -0.00051 0.09212 0.00000 0.09212 -0.83394 D10 -3.07842 0.00010 0.09168 0.00000 0.09168 -2.98674 D11 3.03306 0.00224 0.10705 0.00000 0.10705 3.14011 D12 -0.08490 0.00120 0.07367 0.00000 0.07367 -0.01123 D13 -0.01069 -0.00006 -0.00994 0.00000 -0.00994 -0.02064 D14 -3.12866 -0.00110 -0.04333 0.00000 -0.04333 3.11120 D15 0.05992 0.00027 0.11523 0.00000 0.11523 0.17515 D16 2.19461 0.00047 0.12627 0.00000 0.12627 2.32088 D17 -2.10021 0.00116 0.13945 0.00000 0.13945 -1.96076 D18 -2.98926 -0.00186 0.00484 0.00000 0.00484 -2.98443 D19 -0.85457 -0.00166 0.01587 0.00000 0.01587 -0.83870 D20 1.13380 -0.00097 0.02905 0.00000 0.02905 1.16285 D21 -0.00799 -0.00032 -0.05050 0.00000 -0.05050 -0.05849 D22 -3.11401 -0.00113 -0.07989 0.00000 -0.07989 3.08928 D23 3.11099 0.00066 -0.01853 0.00000 -0.01853 3.09247 D24 0.00497 -0.00014 -0.04791 0.00000 -0.04791 -0.04295 D25 -0.08769 -0.00005 -0.15713 0.00000 -0.15713 -0.24481 D26 -2.21099 -0.00039 -0.17877 0.00000 -0.17877 -2.38977 D27 2.06808 -0.00108 -0.19659 0.00000 -0.19659 1.87149 D28 2.03973 -0.00005 -0.16097 0.00000 -0.16097 1.87876 D29 -0.08358 -0.00039 -0.18262 0.00000 -0.18262 -0.26619 D30 -2.08769 -0.00108 -0.20043 0.00000 -0.20043 -2.28812 D31 -2.23344 0.00059 -0.16573 0.00000 -0.16573 -2.39917 D32 1.92644 0.00025 -0.18738 0.00000 -0.18738 1.73906 D33 -0.07767 -0.00044 -0.20520 0.00000 -0.20520 -0.28287 Item Value Threshold Converged? Maximum Force 0.011482 0.000450 NO RMS Force 0.001662 0.000300 NO Maximum Displacement 0.213368 0.001800 NO RMS Displacement 0.074829 0.001200 NO Predicted change in Energy=-1.306274D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.825069 6.659151 -1.385737 2 6 0 -4.362253 4.157915 -0.211200 3 6 0 -5.361197 4.998518 -0.518032 4 6 0 -5.087779 6.267964 -1.152339 5 1 0 -3.601916 7.623085 -1.866756 6 1 0 -4.548162 3.187896 0.272819 7 1 0 -6.411400 4.749196 -0.308018 8 1 0 -5.948725 6.894450 -1.426598 9 6 0 -2.645026 5.859938 -0.984275 10 1 0 -2.112185 6.427302 -0.166458 11 1 0 -1.916392 5.817866 -1.842664 12 6 0 -2.938900 4.449153 -0.515842 13 1 0 -2.319612 4.231423 0.397972 14 1 0 -2.607160 3.714226 -1.306607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.815011 0.000000 3 C 2.422871 1.341137 0.000000 4 C 1.342363 2.421660 1.445198 0.000000 5 H 1.100157 3.914892 3.435473 2.134135 0.000000 6 H 3.914496 1.099897 2.136544 3.436434 5.014386 7 H 3.390946 2.134945 1.099634 2.184378 4.310696 8 H 2.137042 3.388614 2.182943 1.099513 2.496429 9 C 1.480681 2.538385 2.887389 2.482292 2.191597 10 H 2.115270 3.196080 3.566666 3.138712 2.557383 11 H 2.135319 3.376292 3.780563 3.276710 2.469896 12 C 2.534976 1.484439 2.483813 2.886327 3.512606 13 H 3.367771 2.132810 3.267833 3.770108 4.275122 14 H 3.187812 2.115923 3.139423 3.563544 4.072159 6 7 8 9 10 6 H 0.000000 7 H 2.499337 0.000000 8 H 4.311396 2.463210 0.000000 9 C 3.513122 3.984551 3.490027 0.000000 10 H 4.076849 4.617286 4.065122 1.129002 0.000000 11 H 4.279979 4.868500 4.194264 1.126724 1.794272 12 C 2.191456 3.491629 3.983465 1.515291 2.172234 13 H 2.463949 4.184405 4.857080 2.160686 2.276728 14 H 2.557167 4.067012 4.614572 2.170117 2.984245 11 12 13 14 11 H 0.000000 12 C 2.163181 0.000000 13 H 2.774858 1.125157 0.000000 14 H 2.278116 1.129371 1.804374 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 -0.085536 -1.409248 0.027880 2 6 0 -0.161164 1.404294 -0.022576 3 6 0 -1.295584 0.688987 -0.031225 4 6 0 -1.257354 -0.754436 0.029313 5 1 0 -0.041184 -2.507603 0.072547 6 1 0 -0.167718 2.503179 -0.069292 7 1 0 -2.282732 1.171500 -0.074975 8 1 0 -2.218639 -1.286603 0.070013 9 6 0 1.222546 -0.723144 -0.075070 10 1 0 1.670791 -0.993748 -1.075317 11 1 0 1.926764 -1.150485 0.693672 12 6 0 1.184180 0.784339 0.073689 13 1 0 1.853369 1.245170 -0.704643 14 1 0 1.616814 1.073840 1.075934 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1597775 5.0231363 2.6385124 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 131.6720010980 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999547 -0.002940 0.000797 -0.029950 Ang= -3.45 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) = 0.279241531638E-01 A.U. after 2 cycles NFock= 1 Conv=0.50D-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 -0.000267924 0.000617509 0.000038542 2 6 0.003507411 -0.000139460 0.000632839 3 6 -0.001716516 -0.002165066 0.000523672 4 6 0.000232986 0.002512026 -0.000996401 5 1 0.000051016 0.000385885 -0.000328434 6 1 -0.000566208 -0.000463790 0.000014331 7 1 -0.000429580 0.000360936 0.000424753 8 1 -0.000349863 0.000005283 -0.000599619 9 6 0.004140794 0.003596942 -0.000679595 10 1 -0.001336335 -0.000972723 -0.000062921 11 1 -0.001582200 -0.000267644 0.000051233 12 6 -0.000897663 -0.004834875 0.000178635 13 1 -0.000430467 -0.000015627 -0.000270922 14 1 -0.000355449 0.001380604 0.001073886 ------------------------------------------------------------------- Cartesian Forces: Max 0.004834875 RMS 0.001493895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003356035 RMS 0.000737972 Search for a local minimum. Step number 27 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 13 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 1 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00001 0.00640 0.01288 0.01498 0.01647 Eigenvalues --- 0.02272 0.02791 0.03397 0.03913 0.04928 Eigenvalues --- 0.05592 0.09737 0.09920 0.10057 0.11203 Eigenvalues --- 0.15649 0.15922 0.16176 0.16439 0.19905 Eigenvalues --- 0.20740 0.22231 0.29586 0.29993 0.33146 Eigenvalues --- 0.33716 0.33814 0.34036 0.35599 0.36835 Eigenvalues --- 0.37537 0.39067 0.44483 0.60300 0.73267 Eigenvalues --- 0.79282 RFO step: Lambda=-1.93390490D-04 EMin= 1.01481426D-05 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06566330 RMS(Int)= 0.00224295 Iteration 2 RMS(Cart)= 0.00266609 RMS(Int)= 0.00060172 Iteration 3 RMS(Cart)= 0.00000136 RMS(Int)= 0.00060172 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53670 0.00049 0.00000 -0.00247 -0.00213 2.53457 R2 2.07900 0.00049 0.00000 0.00033 0.00033 2.07932 R3 2.79808 0.00107 0.00000 0.00123 0.00105 2.79913 R4 2.53438 0.00205 0.00000 0.00503 0.00526 2.53964 R5 2.07850 0.00051 0.00000 -0.00072 -0.00072 2.07778 R6 2.80518 -0.00114 0.00000 -0.00008 -0.00037 2.80481 R7 2.73103 0.00313 0.00000 0.00093 0.00148 2.73251 R8 2.07801 0.00041 0.00000 0.00070 0.00070 2.07870 R9 2.07778 0.00043 0.00000 0.00017 0.00017 2.07795 R10 2.13351 -0.00117 0.00000 0.00146 0.00146 2.13497 R11 2.12920 -0.00105 0.00000 -0.00701 -0.00701 2.12219 R12 2.86348 0.00336 0.00000 0.00256 0.00199 2.86548 R13 2.12624 -0.00045 0.00000 -0.00023 -0.00023 2.12601 R14 2.13420 -0.00175 0.00000 -0.00403 -0.00403 2.13018 A1 2.12017 0.00006 0.00000 -0.00027 0.00038 2.12055 A2 2.14746 -0.00023 0.00000 -0.00161 -0.00292 2.14455 A3 2.01509 0.00017 0.00000 0.00172 0.00236 2.01745 A4 2.12651 -0.00056 0.00000 0.00076 0.00146 2.12798 A5 2.14632 0.00014 0.00000 -0.00691 -0.00849 2.13783 A6 2.01021 0.00041 0.00000 0.00584 0.00654 2.01675 A7 2.10605 0.00003 0.00000 -0.00098 -0.00167 2.10438 A8 2.12417 0.00027 0.00000 0.00311 0.00345 2.12762 A9 2.05293 -0.00029 0.00000 -0.00216 -0.00182 2.05111 A10 2.10628 -0.00022 0.00000 -0.00183 -0.00240 2.10388 A11 2.12604 0.00011 0.00000 0.00073 0.00102 2.12705 A12 2.05086 0.00012 0.00000 0.00109 0.00138 2.05223 A13 1.87684 0.00007 0.00000 0.00506 0.00578 1.88262 A14 1.90601 -0.00052 0.00000 0.00120 0.00191 1.90792 A15 2.01727 0.00037 0.00000 -0.01125 -0.01363 2.00364 A16 1.83943 0.00077 0.00000 0.00747 0.00716 1.84659 A17 1.91291 -0.00057 0.00000 0.00019 0.00073 1.91364 A18 1.90304 -0.00008 0.00000 -0.00088 -0.00011 1.90293 A19 2.01758 -0.00012 0.00000 -0.00707 -0.00962 2.00795 A20 1.89981 -0.00017 0.00000 0.00751 0.00832 1.90813 A21 1.87305 0.00029 0.00000 -0.00251 -0.00178 1.87127 A22 1.90127 0.00018 0.00000 -0.00133 -0.00051 1.90076 A23 1.90969 -0.00021 0.00000 -0.00213 -0.00155 1.90813 A24 1.85570 0.00004 0.00000 0.00674 0.00642 1.86212 D1 -3.14051 0.00005 0.00000 0.01163 0.01147 -3.12904 D2 -0.00537 0.00012 0.00000 0.01133 0.01126 0.00590 D3 -0.03298 0.00018 0.00000 0.00560 0.00551 -0.02747 D4 3.10216 0.00025 0.00000 0.00530 0.00530 3.10747 D5 -1.95578 0.00038 0.00000 0.09452 0.09464 -1.86113 D6 2.33982 -0.00030 0.00000 0.08254 0.08222 2.42204 D7 0.18703 -0.00005 0.00000 0.09099 0.09073 0.27775 D8 1.15365 0.00051 0.00000 0.08879 0.08898 1.24262 D9 -0.83394 -0.00017 0.00000 0.07681 0.07655 -0.75739 D10 -2.98674 0.00007 0.00000 0.08526 0.08506 -2.90168 D11 3.14011 0.00015 0.00000 0.00539 0.00532 -3.13775 D12 -0.01123 0.00024 0.00000 0.00171 0.00166 -0.00958 D13 -0.02064 -0.00006 0.00000 -0.01518 -0.01515 -0.03578 D14 3.11120 0.00003 0.00000 -0.01886 -0.01882 3.09239 D15 0.17515 0.00014 0.00000 0.11122 0.11107 0.28622 D16 2.32088 0.00016 0.00000 0.11034 0.11003 2.43091 D17 -1.96076 0.00027 0.00000 0.12066 0.12081 -1.83995 D18 -2.98443 -0.00006 0.00000 0.09187 0.09177 -2.89265 D19 -0.83870 -0.00004 0.00000 0.09099 0.09073 -0.74797 D20 1.16285 0.00007 0.00000 0.10131 0.10151 1.26436 D21 -0.05849 -0.00019 0.00000 -0.04831 -0.04824 -0.10673 D22 3.08928 -0.00026 0.00000 -0.04802 -0.04804 3.04124 D23 3.09247 -0.00029 0.00000 -0.04480 -0.04475 3.04771 D24 -0.04295 -0.00036 0.00000 -0.04451 -0.04456 -0.08750 D25 -0.24481 -0.00021 0.00000 -0.14182 -0.14168 -0.38649 D26 -2.38977 -0.00005 0.00000 -0.14560 -0.14534 -2.53511 D27 1.87149 -0.00008 0.00000 -0.15174 -0.15187 1.71962 D28 1.87876 -0.00030 0.00000 -0.14302 -0.14318 1.73558 D29 -0.26619 -0.00014 0.00000 -0.14681 -0.14685 -0.41304 D30 -2.28812 -0.00017 0.00000 -0.15294 -0.15337 -2.44150 D31 -2.39917 0.00026 0.00000 -0.13449 -0.13429 -2.53346 D32 1.73906 0.00042 0.00000 -0.13828 -0.13795 1.60110 D33 -0.28287 0.00039 0.00000 -0.14442 -0.14448 -0.42735 Item Value Threshold Converged? Maximum Force 0.003356 0.000450 NO RMS Force 0.000738 0.000300 NO Maximum Displacement 0.185681 0.001800 NO RMS Displacement 0.065877 0.001200 NO Predicted change in Energy=-1.259164D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.821633 6.646004 -1.405805 2 6 0 -4.353561 4.170318 -0.178725 3 6 0 -5.354842 5.009817 -0.493056 4 6 0 -5.083973 6.253056 -1.179971 5 1 0 -3.597422 7.594477 -1.916543 6 1 0 -4.534543 3.217932 0.340060 7 1 0 -6.403486 4.779288 -0.253873 8 1 0 -5.945870 6.856746 -1.499063 9 6 0 -2.644569 5.871548 -0.948864 10 1 0 -2.185143 6.422031 -0.075772 11 1 0 -1.863558 5.871979 -1.755826 12 6 0 -2.941679 4.439334 -0.549121 13 1 0 -2.270985 4.153412 0.307688 14 1 0 -2.684513 3.752138 -1.404865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.813839 0.000000 3 C 2.420939 1.343922 0.000000 4 C 1.341235 2.423591 1.445983 0.000000 5 H 1.100330 3.913646 3.434430 2.133491 0.000000 6 H 3.912539 1.099514 2.139585 3.438654 5.012444 7 H 3.387851 2.139786 1.100002 2.184208 4.308568 8 H 2.136701 3.390521 2.184608 1.099603 2.496747 9 C 1.481235 2.531393 2.880264 2.479849 2.193813 10 H 2.120673 3.127754 3.495063 3.106610 2.599539 11 H 2.134406 3.403383 3.811427 3.293615 2.449309 12 C 2.525394 1.484242 2.480313 2.876975 3.500681 13 H 3.399056 2.138693 3.299211 3.812419 4.306689 14 H 3.109261 2.112822 3.089306 3.473122 3.982310 6 7 8 9 10 6 H 0.000000 7 H 2.506698 0.000000 8 H 4.314531 2.464902 0.000000 9 C 3.503570 3.975613 3.488828 0.000000 10 H 3.994852 4.530424 4.044478 1.129775 0.000000 11 H 4.309393 4.905179 4.207251 1.123017 1.796818 12 C 2.195378 3.490967 3.971326 1.516346 2.174279 13 H 2.449462 4.217183 4.906846 2.161129 2.302399 14 H 2.598606 4.026237 4.503767 2.168279 3.023935 11 12 13 14 11 H 0.000000 12 C 2.161239 0.000000 13 H 2.716166 1.125035 0.000000 14 H 2.300189 1.127240 1.806893 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 -0.083789 -1.406955 0.034754 2 6 0 -0.155167 1.405012 -0.038981 3 6 0 -1.292389 0.688973 -0.050802 4 6 0 -1.254673 -0.752970 0.050408 5 1 0 -0.037370 -2.504425 0.099018 6 1 0 -0.158128 2.502161 -0.111004 7 1 0 -2.280043 1.167679 -0.124189 8 1 0 -2.214605 -1.282861 0.133315 9 6 0 1.219202 -0.719315 -0.118296 10 1 0 1.600614 -0.927540 -1.161157 11 1 0 1.967742 -1.182285 0.579209 12 6 0 1.180390 0.777549 0.120863 13 1 0 1.911755 1.276664 -0.573178 14 1 0 1.528588 0.996846 1.170309 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1626426 5.0320873 2.6526335 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 131.7422174240 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003379 0.000529 0.000409 Ang= -0.39 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) = 0.278011878083E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-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 0.001526806 0.002350564 -0.000519401 2 6 0.000141297 0.001672261 -0.000717035 3 6 -0.000061290 -0.004189244 0.000972599 4 6 -0.001202966 0.001576761 -0.000318310 5 1 0.000070593 0.000194729 -0.000362126 6 1 -0.000491283 -0.000240045 0.000200553 7 1 0.000148460 0.000270684 0.000688183 8 1 -0.000318742 -0.000058808 -0.000322333 9 6 0.002403293 0.002725703 0.001369094 10 1 -0.001673366 -0.001057549 -0.000900478 11 1 0.000123285 -0.000375470 -0.001004849 12 6 -0.000317796 -0.003173009 0.001151932 13 1 -0.000636000 0.000055100 -0.000650375 14 1 0.000287708 0.000248325 0.000412546 ------------------------------------------------------------------- Cartesian Forces: Max 0.004189244 RMS 0.001280791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003072339 RMS 0.000723223 Search for a local minimum. Step number 28 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 11 27 28 DE= -1.23D-04 DEPred=-1.26D-04 R= 9.77D-01 TightC=F SS= 1.41D+00 RLast= 5.56D-01 DXNew= 1.5354D+00 1.6678D+00 Trust test= 9.77D-01 RLast= 5.56D-01 DXMaxT set to 1.54D+00 ITU= 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 1 ITU= 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00012 0.00700 0.01078 0.01304 0.01528 Eigenvalues --- 0.02023 0.02917 0.03279 0.03692 0.04354 Eigenvalues --- 0.05238 0.09234 0.09736 0.09889 0.11245 Eigenvalues --- 0.15097 0.15848 0.16108 0.16438 0.19929 Eigenvalues --- 0.20702 0.22269 0.28650 0.30842 0.33198 Eigenvalues --- 0.33578 0.33726 0.33942 0.34969 0.36627 Eigenvalues --- 0.37314 0.38971 0.44516 0.52138 0.69058 Eigenvalues --- 0.83009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 RFO step: Lambda=-6.92311108D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.26300 -0.26300 Iteration 1 RMS(Cart)= 0.05580424 RMS(Int)= 0.00191515 Iteration 2 RMS(Cart)= 0.00209458 RMS(Int)= 0.00056496 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00056496 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53457 0.00242 -0.00056 0.00178 0.00152 2.53608 R2 2.07932 0.00035 0.00009 0.00176 0.00184 2.08116 R3 2.79913 0.00115 0.00028 0.01003 0.01007 2.80920 R4 2.53964 -0.00129 0.00138 0.00133 0.00298 2.54263 R5 2.07778 0.00038 -0.00019 0.00372 0.00353 2.08131 R6 2.80481 -0.00034 -0.00010 -0.00326 -0.00361 2.80120 R7 2.73251 0.00307 0.00039 0.00990 0.01085 2.74336 R8 2.07870 -0.00005 0.00018 0.00036 0.00055 2.07925 R9 2.07795 0.00031 0.00004 0.00093 0.00098 2.07893 R10 2.13497 -0.00189 0.00038 -0.01486 -0.01448 2.12049 R11 2.12219 0.00081 -0.00184 -0.00210 -0.00394 2.11825 R12 2.86548 0.00272 0.00052 0.02565 0.02563 2.89111 R13 2.12601 -0.00089 -0.00006 -0.00396 -0.00402 2.12198 R14 2.13018 -0.00040 -0.00106 -0.00924 -0.01030 2.11987 A1 2.12055 0.00058 0.00010 -0.00412 -0.00357 2.11698 A2 2.14455 -0.00116 -0.00077 0.00796 0.00580 2.15034 A3 2.01745 0.00058 0.00062 -0.00267 -0.00160 2.01585 A4 2.12798 -0.00083 0.00039 -0.01746 -0.01646 2.11152 A5 2.13783 0.00075 -0.00223 0.01327 0.00976 2.14759 A6 2.01675 0.00008 0.00172 0.00437 0.00671 2.02346 A7 2.10438 0.00016 -0.00044 0.00260 0.00168 2.10606 A8 2.12762 -0.00018 0.00091 0.00467 0.00576 2.13338 A9 2.05111 0.00002 -0.00048 -0.00707 -0.00737 2.04375 A10 2.10388 -0.00007 -0.00063 0.00215 0.00104 2.10491 A11 2.12705 0.00015 0.00027 0.00166 0.00209 2.12915 A12 2.05223 -0.00009 0.00036 -0.00371 -0.00318 2.04906 A13 1.88262 -0.00032 0.00152 0.00738 0.00974 1.89236 A14 1.90792 -0.00014 0.00050 -0.02440 -0.02327 1.88466 A15 2.00364 0.00047 -0.00358 0.01341 0.00743 2.01108 A16 1.84659 0.00062 0.00188 0.03747 0.03915 1.88574 A17 1.91364 -0.00036 0.00019 -0.02010 -0.01931 1.89433 A18 1.90293 -0.00025 -0.00003 -0.01129 -0.01069 1.89224 A19 2.00795 -0.00014 -0.00253 0.01157 0.00669 2.01464 A20 1.90813 -0.00018 0.00219 -0.01206 -0.00916 1.89897 A21 1.87127 0.00033 -0.00047 0.01437 0.01469 1.88596 A22 1.90076 0.00021 -0.00013 -0.00493 -0.00433 1.89643 A23 1.90813 -0.00008 -0.00041 -0.01414 -0.01406 1.89407 A24 1.86212 -0.00014 0.00169 0.00509 0.00646 1.86858 D1 -3.12904 -0.00013 0.00302 -0.01148 -0.00849 -3.13753 D2 0.00590 -0.00003 0.00296 0.00809 0.01116 0.01705 D3 -0.02747 -0.00003 0.00145 0.02549 0.02705 -0.00042 D4 3.10747 0.00007 0.00139 0.04506 0.04669 -3.12902 D5 -1.86113 0.00028 0.02489 -0.10634 -0.08142 -1.94256 D6 2.42204 -0.00021 0.02162 -0.14186 -0.12054 2.30151 D7 0.27775 -0.00011 0.02386 -0.11768 -0.09401 0.18374 D8 1.24262 0.00038 0.02340 -0.07144 -0.04783 1.19479 D9 -0.75739 -0.00012 0.02013 -0.10696 -0.08695 -0.84433 D10 -2.90168 -0.00002 0.02237 -0.08278 -0.06042 -2.96210 D11 -3.13775 -0.00017 0.00140 0.01526 0.01658 -3.12117 D12 -0.00958 0.00022 0.00044 0.03291 0.03344 0.02386 D13 -0.03578 -0.00006 -0.00398 0.02081 0.01691 -0.01888 D14 3.09239 0.00033 -0.00495 0.03846 0.03377 3.12616 D15 0.28622 -0.00005 0.02921 -0.11338 -0.08433 0.20189 D16 2.43091 -0.00002 0.02894 -0.12100 -0.09241 2.33849 D17 -1.83995 -0.00010 0.03177 -0.11347 -0.08168 -1.92163 D18 -2.89265 0.00003 0.02414 -0.10865 -0.08451 -2.97717 D19 -0.74797 0.00006 0.02386 -0.11627 -0.09260 -0.84056 D20 1.26436 -0.00002 0.02670 -0.10874 -0.08186 1.18250 D21 -0.10673 0.00001 -0.01269 0.02714 0.01471 -0.09201 D22 3.04124 -0.00008 -0.01263 0.00836 -0.00407 3.03717 D23 3.04771 -0.00036 -0.01177 0.01015 -0.00140 3.04631 D24 -0.08750 -0.00045 -0.01172 -0.00862 -0.02019 -0.10769 D25 -0.38649 -0.00004 -0.03726 0.15365 0.11640 -0.27009 D26 -2.53511 0.00013 -0.03822 0.16510 0.12706 -2.40805 D27 1.71962 0.00023 -0.03994 0.16962 0.12944 1.84905 D28 1.73558 -0.00041 -0.03766 0.15742 0.11956 1.85514 D29 -0.41304 -0.00023 -0.03862 0.16887 0.13022 -0.28282 D30 -2.44150 -0.00014 -0.04034 0.17338 0.13260 -2.30890 D31 -2.53346 0.00000 -0.03532 0.18487 0.14971 -2.38375 D32 1.60110 0.00017 -0.03628 0.19631 0.16037 1.76148 D33 -0.42735 0.00027 -0.03800 0.20083 0.16275 -0.26460 Item Value Threshold Converged? Maximum Force 0.003072 0.000450 NO RMS Force 0.000723 0.000300 NO Maximum Displacement 0.172018 0.001800 NO RMS Displacement 0.055586 0.001200 NO Predicted change in Energy=-1.384420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.823478 6.668254 -1.376778 2 6 0 -4.354787 4.157482 -0.200195 3 6 0 -5.357774 4.999828 -0.508156 4 6 0 -5.086041 6.266985 -1.162352 5 1 0 -3.604273 7.628973 -1.868550 6 1 0 -4.556775 3.186512 0.278820 7 1 0 -6.408896 4.769681 -0.278335 8 1 0 -5.950669 6.868312 -1.480299 9 6 0 -2.635959 5.870503 -0.972718 10 1 0 -2.114732 6.408650 -0.137339 11 1 0 -1.935727 5.825227 -1.846854 12 6 0 -2.934941 4.440549 -0.518342 13 1 0 -2.309074 4.212609 0.385676 14 1 0 -2.612649 3.734515 -1.328315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.823227 0.000000 3 C 2.427389 1.345500 0.000000 4 C 1.342036 2.431149 1.451723 0.000000 5 H 1.101304 3.924019 3.440616 2.132923 0.000000 6 H 3.924444 1.101380 2.132849 3.441863 5.025328 7 H 3.390508 2.144822 1.100292 2.184800 4.309320 8 H 2.139084 3.396189 2.188108 1.100120 2.496982 9 C 1.486564 2.546684 2.895198 2.489189 2.198263 10 H 2.126832 3.176405 3.555222 3.146331 2.589403 11 H 2.120205 3.368191 3.766139 3.253947 2.457237 12 C 2.547367 1.482331 2.486567 2.894451 3.526629 13 H 3.380806 2.128667 3.273106 3.785287 4.293089 14 H 3.174158 2.118159 3.131994 3.543814 4.054870 6 7 8 9 10 6 H 0.000000 7 H 2.499440 0.000000 8 H 4.311970 2.461491 0.000000 9 C 3.529828 3.991119 3.498651 0.000000 10 H 4.064349 4.598472 4.090139 1.122113 0.000000 11 H 4.283830 4.856302 4.164390 1.120932 1.815176 12 C 2.199641 3.497755 3.989236 1.529907 2.165947 13 H 2.473147 4.190439 4.878097 2.168110 2.265812 14 H 2.581243 4.072532 4.581065 2.165510 2.969400 11 12 13 14 11 H 0.000000 12 C 2.163494 0.000000 13 H 2.779229 1.122905 0.000000 14 H 2.257916 1.121789 1.805131 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 -0.157243 -1.407834 0.016339 2 6 0 -0.087320 1.414203 -0.026418 3 6 0 -1.259689 0.754070 -0.038434 4 6 0 -1.294239 -0.695217 0.038211 5 1 0 -0.170375 -2.507752 0.069999 6 1 0 -0.055785 2.514453 -0.065063 7 1 0 -2.226056 1.275422 -0.108925 8 1 0 -2.280702 -1.174221 0.126018 9 6 0 1.190126 -0.788116 -0.085737 10 1 0 1.622447 -1.042666 -1.089450 11 1 0 1.843211 -1.248389 0.700468 12 6 0 1.223609 0.731635 0.087031 13 1 0 1.924335 1.164585 -0.676156 14 1 0 1.651469 0.966121 1.097161 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1242958 5.0095524 2.6287326 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 131.5459760313 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999704 0.002168 0.000111 0.024242 Ang= 2.79 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) = 0.280459804632E-01 A.U. after 11 cycles NFock= 10 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 0.002005481 -0.001531896 0.000365172 2 6 -0.004079945 0.002766616 -0.002190532 3 6 0.003562126 0.000558116 -0.000212769 4 6 0.000354232 -0.003160990 0.001172216 5 1 0.000341194 -0.000290805 0.000474497 6 1 0.000990644 0.000568897 0.000352340 7 1 0.000691305 -0.000577163 -0.000019238 8 1 0.000227056 0.000181887 0.000746259 9 6 -0.007472940 -0.004486796 0.001226411 10 1 0.001023795 0.001843722 -0.000220244 11 1 0.002569243 0.000678201 -0.000159075 12 6 -0.001009118 0.006236181 -0.000756559 13 1 0.000439678 -0.000458693 0.000205396 14 1 0.000357248 -0.002327277 -0.000983872 ------------------------------------------------------------------- Cartesian Forces: Max 0.007472940 RMS 0.002181888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005243137 RMS 0.001172683 Search for a local minimum. Step number 29 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 11 27 29 28 DE= 2.45D-04 DEPred=-1.38D-04 R=-1.77D+00 Trust test=-1.77D+00 RLast= 5.19D-01 DXMaxT set to 7.68D-01 ITU= -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 1 ITU= 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.75260. Iteration 1 RMS(Cart)= 0.04164606 RMS(Int)= 0.00104594 Iteration 2 RMS(Cart)= 0.00118615 RMS(Int)= 0.00007575 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00007575 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53608 -0.00066 -0.00114 0.00000 -0.00118 2.53490 R2 2.08116 -0.00040 -0.00139 0.00000 -0.00139 2.07978 R3 2.80920 -0.00375 -0.00758 0.00000 -0.00754 2.80165 R4 2.54263 -0.00524 -0.00224 0.00000 -0.00228 2.54034 R5 2.08131 -0.00053 -0.00265 0.00000 -0.00265 2.07865 R6 2.80120 -0.00111 0.00272 0.00000 0.00275 2.80395 R7 2.74336 -0.00337 -0.00816 0.00000 -0.00824 2.73512 R8 2.07925 -0.00054 -0.00041 0.00000 -0.00041 2.07884 R9 2.07893 -0.00029 -0.00073 0.00000 -0.00073 2.07819 R10 2.12049 0.00120 0.01090 0.00000 0.01090 2.13138 R11 2.11825 0.00170 0.00297 0.00000 0.00297 2.12122 R12 2.89111 -0.00429 -0.01929 0.00000 -0.01921 2.87189 R13 2.12198 0.00050 0.00303 0.00000 0.00303 2.12501 R14 2.11987 0.00228 0.00775 0.00000 0.00775 2.12763 A1 2.11698 0.00056 0.00269 0.00000 0.00264 2.11962 A2 2.15034 -0.00022 -0.00436 0.00000 -0.00417 2.14617 A3 2.01585 -0.00033 0.00121 0.00000 0.00115 2.01701 A4 2.11152 0.00066 0.01239 0.00000 0.01231 2.12383 A5 2.14759 0.00047 -0.00735 0.00000 -0.00719 2.14041 A6 2.02346 -0.00111 -0.00505 0.00000 -0.00513 2.01833 A7 2.10606 -0.00024 -0.00126 0.00000 -0.00120 2.10485 A8 2.13338 -0.00060 -0.00433 0.00000 -0.00435 2.12902 A9 2.04375 0.00084 0.00554 0.00000 0.00553 2.04927 A10 2.10491 0.00011 -0.00078 0.00000 -0.00072 2.10420 A11 2.12915 -0.00005 -0.00157 0.00000 -0.00159 2.12756 A12 2.04906 -0.00006 0.00239 0.00000 0.00238 2.05143 A13 1.89236 -0.00083 -0.00733 0.00000 -0.00745 1.88491 A14 1.88466 0.00052 0.01751 0.00000 0.01742 1.90208 A15 2.01108 -0.00014 -0.00559 0.00000 -0.00527 2.00581 A16 1.88574 -0.00108 -0.02946 0.00000 -0.02944 1.85630 A17 1.89433 0.00121 0.01453 0.00000 0.01445 1.90878 A18 1.89224 0.00022 0.00805 0.00000 0.00797 1.90020 A19 2.01464 0.00003 -0.00503 0.00000 -0.00472 2.00992 A20 1.89897 -0.00017 0.00689 0.00000 0.00680 1.90577 A21 1.88596 -0.00046 -0.01106 0.00000 -0.01117 1.87479 A22 1.89643 0.00003 0.00326 0.00000 0.00316 1.89959 A23 1.89407 0.00091 0.01058 0.00000 0.01052 1.90459 A24 1.86858 -0.00037 -0.00486 0.00000 -0.00482 1.86376 D1 -3.13753 0.00010 0.00639 0.00000 0.00638 -3.13115 D2 0.01705 -0.00018 -0.00840 0.00000 -0.00842 0.00863 D3 -0.00042 -0.00021 -0.02036 0.00000 -0.02039 -0.02081 D4 -3.12902 -0.00048 -0.03514 0.00000 -0.03519 3.11897 D5 -1.94256 -0.00068 0.06128 0.00000 0.06128 -1.88128 D6 2.30151 0.00074 0.09072 0.00000 0.09076 2.39226 D7 0.18374 0.00016 0.07075 0.00000 0.07078 0.25452 D8 1.19479 -0.00097 0.03600 0.00000 0.03597 1.23076 D9 -0.84433 0.00046 0.06543 0.00000 0.06544 -0.77889 D10 -2.96210 -0.00013 0.04547 0.00000 0.04547 -2.91663 D11 -3.12117 -0.00044 -0.01248 0.00000 -0.01246 -3.13363 D12 0.02386 -0.00029 -0.02517 0.00000 -0.02518 -0.00132 D13 -0.01888 0.00004 -0.01272 0.00000 -0.01274 -0.03161 D14 3.12616 0.00019 -0.02541 0.00000 -0.02546 3.10069 D15 0.20189 -0.00003 0.06347 0.00000 0.06350 0.26538 D16 2.33849 -0.00010 0.06955 0.00000 0.06960 2.40809 D17 -1.92163 -0.00088 0.06147 0.00000 0.06147 -1.86016 D18 -2.97717 0.00046 0.06361 0.00000 0.06361 -2.91356 D19 -0.84056 0.00039 0.06969 0.00000 0.06971 -0.77085 D20 1.18250 -0.00039 0.06161 0.00000 0.06158 1.24408 D21 -0.09201 0.00015 -0.01107 0.00000 -0.01112 -0.10314 D22 3.03717 0.00041 0.00306 0.00000 0.00302 3.04019 D23 3.04631 0.00000 0.00105 0.00000 0.00102 3.04733 D24 -0.10769 0.00027 0.01519 0.00000 0.01516 -0.09253 D25 -0.27009 0.00003 -0.08760 0.00000 -0.08760 -0.35770 D26 -2.40805 0.00021 -0.09562 0.00000 -0.09565 -2.50370 D27 1.84905 0.00014 -0.09741 0.00000 -0.09738 1.75167 D28 1.85514 -0.00022 -0.08998 0.00000 -0.08995 1.76519 D29 -0.28282 -0.00004 -0.09800 0.00000 -0.09800 -0.38082 D30 -2.30890 -0.00011 -0.09979 0.00000 -0.09973 -2.40863 D31 -2.38375 -0.00072 -0.11267 0.00000 -0.11270 -2.49645 D32 1.76148 -0.00054 -0.12070 0.00000 -0.12074 1.64073 D33 -0.26460 -0.00061 -0.12249 0.00000 -0.12248 -0.38707 Item Value Threshold Converged? Maximum Force 0.005243 0.000450 NO RMS Force 0.001173 0.000300 NO Maximum Displacement 0.127937 0.001800 NO RMS Displacement 0.041787 0.001200 NO Predicted change in Energy=-1.853454D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.822265 6.651664 -1.398631 2 6 0 -4.354073 4.167089 -0.184047 3 6 0 -5.355720 5.007338 -0.496784 4 6 0 -5.084621 6.256557 -1.175616 5 1 0 -3.599397 7.603242 -1.904682 6 1 0 -4.540469 3.209983 0.325024 7 1 0 -6.404992 4.776896 -0.259955 8 1 0 -5.947229 6.859634 -1.494387 9 6 0 -2.642362 5.871407 -0.954732 10 1 0 -2.167429 6.419035 -0.090640 11 1 0 -1.880640 5.860521 -1.779152 12 6 0 -2.939982 4.439544 -0.541453 13 1 0 -2.280089 4.167824 0.327586 14 1 0 -2.666508 3.747347 -1.386266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.816230 0.000000 3 C 2.422524 1.344291 0.000000 4 C 1.341413 2.425446 1.447362 0.000000 5 H 1.100571 3.916282 3.435923 2.133304 0.000000 6 H 3.915606 1.099976 2.137869 3.439423 5.015767 7 H 3.388483 2.141004 1.100074 2.184311 4.308679 8 H 2.137263 3.391892 2.185428 1.099731 2.496719 9 C 1.482572 2.535470 2.884206 2.482289 2.194897 10 H 2.122131 3.140286 3.510419 3.116662 2.596849 11 H 2.130871 3.395578 3.801128 3.284295 2.450910 12 C 2.531137 1.483787 2.481970 2.881523 3.507450 13 H 3.395231 2.136159 3.293003 3.806287 4.304147 14 H 3.125857 2.114093 3.100099 3.491100 4.000870 6 7 8 9 10 6 H 0.000000 7 H 2.504768 0.000000 8 H 4.313835 2.463974 0.000000 9 C 3.510521 3.979705 3.491413 0.000000 10 H 4.012743 4.547772 4.056048 1.127880 0.000000 11 H 4.304370 4.894075 4.197197 1.122501 1.801461 12 C 2.196397 3.492756 3.975984 1.519740 2.172201 13 H 2.454950 4.210819 4.900340 2.162816 2.292500 14 H 2.594031 4.037921 4.523400 2.167588 3.010921 11 12 13 14 11 H 0.000000 12 C 2.161777 0.000000 13 H 2.731873 1.124508 0.000000 14 H 2.288549 1.125892 1.806491 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 -0.100519 -1.407695 0.030208 2 6 0 -0.140110 1.407481 -0.035868 3 6 0 -1.285461 0.703812 -0.047732 4 6 0 -1.263971 -0.740259 0.047429 5 1 0 -0.067727 -2.506048 0.091869 6 1 0 -0.135956 2.505594 -0.099722 7 1 0 -2.268571 1.192053 -0.120380 8 1 0 -2.230171 -1.258705 0.131567 9 6 0 1.213296 -0.735265 -0.110315 10 1 0 1.608047 -0.954204 -1.143925 11 1 0 1.939234 -1.198127 0.609949 12 6 0 1.190505 0.767884 0.112470 13 1 0 1.914512 1.251453 -0.599213 14 1 0 1.558192 0.992231 1.152714 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1527969 5.0262740 2.6462642 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 131.6909962398 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 Lowest energy guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000547 0.000027 0.005451 Ang= 0.63 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999822 -0.001624 -0.000086 -0.018793 Ang= -2.16 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) = 0.277693993733E-01 A.U. after 8 cycles NFock= 7 Conv=0.24D-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 0.001673070 0.001331005 -0.000266877 2 6 -0.000865711 0.001971963 -0.001064063 3 6 0.000832068 -0.003029078 0.000646050 4 6 -0.000818911 0.000419884 0.000075512 5 1 0.000141026 0.000080318 -0.000151212 6 1 -0.000120368 -0.000042075 0.000224159 7 1 0.000279670 0.000056785 0.000516301 8 1 -0.000183595 0.000006305 -0.000059846 9 6 -0.000040204 0.000863275 0.001246018 10 1 -0.001034778 -0.000328311 -0.000712237 11 1 0.000714583 -0.000101853 -0.000734483 12 6 -0.000489397 -0.000757375 0.000690535 13 1 -0.000355477 -0.000086050 -0.000464416 14 1 0.000268024 -0.000384794 0.000054560 ------------------------------------------------------------------- Cartesian Forces: Max 0.003029078 RMS 0.000830361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002273625 RMS 0.000496071 Search for a local minimum. Step number 30 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 11 27 29 28 30 ITU= 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 1 ITU= 1 1 1 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00020 0.00686 0.01278 0.01485 0.01548 Eigenvalues --- 0.02191 0.02856 0.03327 0.04009 0.04930 Eigenvalues --- 0.05191 0.09695 0.09821 0.10038 0.11217 Eigenvalues --- 0.15463 0.15890 0.16076 0.16459 0.19894 Eigenvalues --- 0.20407 0.22239 0.29682 0.31988 0.33129 Eigenvalues --- 0.33429 0.33722 0.33928 0.34583 0.36359 Eigenvalues --- 0.37271 0.38963 0.45429 0.51901 0.67142 Eigenvalues --- 0.81585 RFO step: Lambda=-1.27542907D-04 EMin= 1.98248756D-04 Quartic linear search produced a step of -0.00116. Iteration 1 RMS(Cart)= 0.05535702 RMS(Int)= 0.00162063 Iteration 2 RMS(Cart)= 0.00190503 RMS(Int)= 0.00041415 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00041415 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53490 0.00166 0.00000 0.00450 0.00466 2.53956 R2 2.07978 0.00017 0.00000 -0.00071 -0.00071 2.07907 R3 2.80165 -0.00012 0.00000 0.00316 0.00296 2.80461 R4 2.54034 -0.00227 0.00000 -0.00113 -0.00089 2.53945 R5 2.07865 0.00016 0.00000 0.00054 0.00054 2.07920 R6 2.80395 -0.00057 0.00000 0.00097 0.00085 2.80481 R7 2.73512 0.00147 0.00000 0.00477 0.00515 2.74027 R8 2.07884 -0.00017 0.00000 -0.00062 -0.00062 2.07822 R9 2.07819 0.00016 0.00000 -0.00022 -0.00022 2.07797 R10 2.13138 -0.00114 0.00000 -0.00443 -0.00443 2.12696 R11 2.12122 0.00103 0.00000 0.00286 0.00287 2.12409 R12 2.87189 0.00090 -0.00001 0.00292 0.00250 2.87439 R13 2.12501 -0.00055 0.00000 -0.00332 -0.00332 2.12170 R14 2.12763 0.00026 0.00000 0.00177 0.00177 2.12940 A1 2.11962 0.00057 0.00000 0.00352 0.00402 2.12364 A2 2.14617 -0.00092 0.00000 -0.00957 -0.01059 2.13559 A3 2.01701 0.00034 0.00000 0.00585 0.00635 2.02335 A4 2.12383 -0.00046 0.00000 -0.00036 0.00006 2.12389 A5 2.14041 0.00069 0.00000 -0.00424 -0.00508 2.13532 A6 2.01833 -0.00022 0.00000 0.00436 0.00477 2.02310 A7 2.10485 0.00004 0.00000 -0.00122 -0.00157 2.10328 A8 2.12902 -0.00027 0.00000 0.00093 0.00110 2.13012 A9 2.04927 0.00023 0.00000 0.00035 0.00051 2.04978 A10 2.10420 -0.00004 0.00000 -0.00081 -0.00126 2.10294 A11 2.12756 0.00011 0.00000 0.00169 0.00189 2.12945 A12 2.05143 -0.00007 0.00000 -0.00087 -0.00066 2.05078 A13 1.88491 -0.00045 0.00000 -0.00436 -0.00383 1.88108 A14 1.90208 0.00003 0.00001 0.00915 0.00967 1.91175 A15 2.00581 0.00032 0.00000 -0.00826 -0.01005 1.99576 A16 1.85630 0.00020 -0.00001 0.00823 0.00800 1.86430 A17 1.90878 0.00004 0.00001 -0.00027 0.00008 1.90886 A18 1.90020 -0.00014 0.00000 -0.00314 -0.00252 1.89768 A19 2.00992 -0.00009 0.00000 -0.01160 -0.01324 1.99667 A20 1.90577 -0.00018 0.00000 0.00818 0.00866 1.91442 A21 1.87479 0.00012 0.00000 0.00167 0.00217 1.87697 A22 1.89959 0.00015 0.00000 0.00004 0.00065 1.90024 A23 1.90459 0.00018 0.00000 0.00161 0.00193 1.90652 A24 1.86376 -0.00020 0.00000 0.00094 0.00072 1.86447 D1 -3.13115 -0.00006 0.00000 -0.01172 -0.01181 3.14023 D2 0.00863 -0.00006 0.00000 -0.00316 -0.00319 0.00544 D3 -0.02081 -0.00007 -0.00001 -0.01949 -0.01948 -0.04028 D4 3.11897 -0.00007 -0.00001 -0.01092 -0.01086 3.10811 D5 -1.88128 0.00005 0.00002 0.10187 0.10192 -1.77935 D6 2.39226 0.00004 0.00003 0.08973 0.08947 2.48173 D7 0.25452 -0.00002 0.00003 0.09261 0.09246 0.34698 D8 1.23076 0.00004 0.00001 0.09451 0.09465 1.32541 D9 -0.77889 0.00003 0.00003 0.08237 0.08220 -0.69669 D10 -2.91663 -0.00003 0.00002 0.08525 0.08518 -2.83145 D11 -3.13363 -0.00023 0.00000 0.00425 0.00408 -3.12955 D12 -0.00132 0.00010 -0.00001 0.01263 0.01256 0.01124 D13 -0.03161 -0.00003 0.00000 -0.00317 -0.00323 -0.03485 D14 3.10069 0.00029 -0.00001 0.00521 0.00525 3.10594 D15 0.26538 -0.00002 0.00002 0.07677 0.07656 0.34194 D16 2.40809 -0.00003 0.00003 0.07492 0.07465 2.48274 D17 -1.86016 -0.00029 0.00002 0.08111 0.08116 -1.77900 D18 -2.91356 0.00015 0.00002 0.06968 0.06955 -2.84401 D19 -0.77085 0.00015 0.00003 0.06783 0.06764 -0.70321 D20 1.24408 -0.00011 0.00002 0.07402 0.07415 1.31824 D21 -0.10314 0.00004 0.00000 -0.02957 -0.02947 -0.13260 D22 3.04019 0.00004 0.00000 -0.03778 -0.03771 3.00249 D23 3.04733 -0.00027 0.00000 -0.03758 -0.03757 3.00976 D24 -0.09253 -0.00027 0.00001 -0.04579 -0.04581 -0.13834 D25 -0.35770 -0.00004 -0.00003 -0.11568 -0.11567 -0.47336 D26 -2.50370 0.00014 -0.00004 -0.11821 -0.11813 -2.62183 D27 1.75167 0.00020 -0.00004 -0.12024 -0.12041 1.63126 D28 1.76519 -0.00037 -0.00003 -0.12736 -0.12752 1.63767 D29 -0.38082 -0.00019 -0.00004 -0.12988 -0.12999 -0.51080 D30 -2.40863 -0.00013 -0.00004 -0.13191 -0.13227 -2.54090 D31 -2.49645 -0.00019 -0.00004 -0.11942 -0.11933 -2.61577 D32 1.64073 -0.00001 -0.00005 -0.12195 -0.12179 1.51894 D33 -0.38707 0.00005 -0.00005 -0.12398 -0.12408 -0.51115 Item Value Threshold Converged? Maximum Force 0.002274 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.156890 0.001800 NO RMS Displacement 0.055564 0.001200 NO Predicted change in Energy=-7.076499D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.817185 6.641714 -1.423257 2 6 0 -4.347184 4.175447 -0.166387 3 6 0 -5.348859 5.016181 -0.475683 4 6 0 -5.081194 6.248243 -1.192017 5 1 0 -3.591771 7.571996 -1.965656 6 1 0 -4.529592 3.230365 0.366648 7 1 0 -6.393069 4.805269 -0.202588 8 1 0 -5.946061 6.833015 -1.537264 9 6 0 -2.644540 5.880523 -0.925107 10 1 0 -2.249455 6.413965 -0.016161 11 1 0 -1.826951 5.902632 -1.696130 12 6 0 -2.942100 4.431692 -0.570172 13 1 0 -2.247702 4.108885 0.250914 14 1 0 -2.720111 3.778152 -1.460876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818350 0.000000 3 C 2.426166 1.343819 0.000000 4 C 1.343879 2.426349 1.450088 0.000000 5 H 1.100196 3.917214 3.440868 2.137574 0.000000 6 H 3.917727 1.100263 2.137722 3.441117 5.016863 7 H 3.390832 2.140942 1.099745 2.186814 4.313984 8 H 2.140492 3.390926 2.187348 1.099613 2.504456 9 C 1.484137 2.526250 2.874441 2.478657 2.200243 10 H 2.118860 3.071481 3.430927 3.070642 2.635029 11 H 2.140498 3.416849 3.831334 3.311144 2.444178 12 C 2.525417 1.484239 2.478516 2.874417 3.497279 13 H 3.417799 2.141587 3.311842 3.832437 4.325834 14 H 3.066753 2.116816 3.068164 3.427586 3.925283 6 7 8 9 10 6 H 0.000000 7 H 2.505374 0.000000 8 H 4.313972 2.468385 0.000000 9 C 3.499342 3.966065 3.490275 0.000000 10 H 3.934574 4.448841 4.019235 1.125538 0.000000 11 H 4.324388 4.927910 4.225863 1.124018 1.806175 12 C 2.200215 3.490539 3.965527 1.521064 2.171657 13 H 2.447900 4.227846 4.929130 2.163148 2.320501 14 H 2.629474 4.016077 4.443509 2.170880 3.042405 11 12 13 14 11 H 0.000000 12 C 2.162176 0.000000 13 H 2.680586 1.122753 0.000000 14 H 2.316570 1.126830 1.806316 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 -0.109717 -1.408862 0.042891 2 6 0 -0.123081 1.408180 -0.041902 3 6 0 -1.275044 0.716510 -0.062398 4 6 0 -1.268450 -0.728382 0.060071 5 1 0 -0.081909 -2.504794 0.135586 6 1 0 -0.106196 2.505389 -0.122059 7 1 0 -2.251106 1.211584 -0.170307 8 1 0 -2.239039 -1.232889 0.172231 9 6 0 1.201288 -0.740395 -0.149665 10 1 0 1.518464 -0.906815 -1.216689 11 1 0 1.974085 -1.234353 0.500110 12 6 0 1.194302 0.751293 0.147749 13 1 0 1.963883 1.253843 -0.497047 14 1 0 1.506035 0.917970 1.217696 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1466652 5.0357730 2.6589732 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 131.7315104044 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002856 -0.000457 0.004730 Ang= -0.64 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) = 0.277325698202E-01 A.U. after 11 cycles NFock= 10 Conv=0.71D-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 -0.000841949 -0.000416628 0.000670974 2 6 -0.000470865 0.000637065 -0.000819500 3 6 0.001019051 -0.000163933 0.000306593 4 6 0.001370646 -0.000353940 -0.000349577 5 1 0.000031392 -0.000024824 0.000197436 6 1 0.000096376 0.000230977 0.000106323 7 1 0.000117767 -0.000026423 0.000121279 8 1 0.000005024 0.000011337 0.000012601 9 6 -0.000291219 -0.000608483 -0.000777367 10 1 0.000043797 0.000189652 0.000057446 11 1 -0.000382381 0.000241650 0.000346275 12 6 -0.000615469 0.000320003 -0.000490890 13 1 -0.000152298 -0.000104483 0.000158755 14 1 0.000070129 0.000068031 0.000459653 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370646 RMS 0.000449571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001435283 RMS 0.000308600 Search for a local minimum. Step number 31 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 28 30 31 DE= -3.68D-05 DEPred=-7.08D-05 R= 5.20D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 1.2911D+00 1.4304D+00 Trust test= 5.20D-01 RLast= 4.77D-01 DXMaxT set to 1.29D+00 ITU= 1 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 -1 ITU= 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00048 0.00718 0.01250 0.01374 0.01545 Eigenvalues --- 0.02152 0.02717 0.03296 0.04053 0.04987 Eigenvalues --- 0.05112 0.09628 0.09690 0.10072 0.11148 Eigenvalues --- 0.15386 0.15833 0.16012 0.16455 0.19170 Eigenvalues --- 0.20040 0.22194 0.29647 0.31509 0.32696 Eigenvalues --- 0.33316 0.33727 0.33876 0.34338 0.36238 Eigenvalues --- 0.37243 0.38988 0.45440 0.49289 0.66700 Eigenvalues --- 0.83464 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 RFO step: Lambda=-1.04377825D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65261 0.34739 Iteration 1 RMS(Cart)= 0.02562140 RMS(Int)= 0.00034759 Iteration 2 RMS(Cart)= 0.00041386 RMS(Int)= 0.00005384 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005384 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53956 -0.00144 -0.00162 -0.00038 -0.00202 2.53754 R2 2.07907 -0.00011 0.00025 0.00001 0.00025 2.07932 R3 2.80461 -0.00074 -0.00103 -0.00001 -0.00102 2.80359 R4 2.53945 -0.00141 0.00031 -0.00241 -0.00212 2.53733 R5 2.07920 -0.00016 -0.00019 0.00047 0.00028 2.07948 R6 2.80481 -0.00079 -0.00030 -0.00162 -0.00190 2.80291 R7 2.74027 -0.00049 -0.00179 0.00111 -0.00072 2.73955 R8 2.07822 -0.00008 0.00022 -0.00016 0.00005 2.07827 R9 2.07797 0.00000 0.00008 0.00022 0.00030 2.07827 R10 2.12696 0.00015 0.00154 -0.00163 -0.00009 2.12687 R11 2.12409 -0.00051 -0.00100 0.00007 -0.00092 2.12316 R12 2.87439 -0.00043 -0.00087 0.00139 0.00058 2.87497 R13 2.12170 0.00005 0.00115 -0.00005 0.00110 2.12280 R14 2.12940 -0.00039 -0.00062 -0.00126 -0.00187 2.12753 A1 2.12364 0.00008 -0.00140 0.00063 -0.00083 2.12281 A2 2.13559 -0.00004 0.00368 -0.00021 0.00360 2.13918 A3 2.02335 -0.00004 -0.00220 -0.00037 -0.00263 2.02072 A4 2.12389 0.00002 -0.00002 -0.00168 -0.00177 2.12212 A5 2.13532 0.00005 0.00177 0.00229 0.00416 2.13948 A6 2.02310 -0.00006 -0.00166 -0.00031 -0.00203 2.02106 A7 2.10328 0.00005 0.00055 -0.00009 0.00052 2.10380 A8 2.13012 -0.00014 -0.00038 -0.00030 -0.00071 2.12941 A9 2.04978 0.00009 -0.00018 0.00040 0.00020 2.04998 A10 2.10294 0.00012 0.00044 0.00044 0.00094 2.10388 A11 2.12945 -0.00006 -0.00066 0.00043 -0.00026 2.12919 A12 2.05078 -0.00005 0.00023 -0.00086 -0.00066 2.05011 A13 1.88108 -0.00013 0.00133 -0.00309 -0.00182 1.87926 A14 1.91175 -0.00007 -0.00336 -0.00098 -0.00441 1.90735 A15 1.99576 -0.00003 0.00349 0.00271 0.00643 2.00219 A16 1.86430 -0.00007 -0.00278 0.00249 -0.00027 1.86403 A17 1.90886 0.00006 -0.00003 -0.00180 -0.00186 1.90700 A18 1.89768 0.00024 0.00088 0.00068 0.00147 1.89916 A19 1.99667 -0.00015 0.00460 0.00057 0.00537 2.00204 A20 1.91442 -0.00014 -0.00301 -0.00373 -0.00678 1.90764 A21 1.87697 0.00006 -0.00075 0.00384 0.00300 1.87996 A22 1.90024 0.00014 -0.00023 -0.00025 -0.00056 1.89968 A23 1.90652 0.00017 -0.00067 0.00158 0.00086 1.90738 A24 1.86447 -0.00009 -0.00025 -0.00214 -0.00236 1.86212 D1 3.14023 0.00019 0.00410 0.00425 0.00836 -3.13459 D2 0.00544 0.00000 0.00111 0.00080 0.00191 0.00735 D3 -0.04028 0.00016 0.00677 0.00606 0.01282 -0.02746 D4 3.10811 -0.00003 0.00377 0.00261 0.00637 3.11448 D5 -1.77935 -0.00006 -0.03541 -0.00963 -0.04503 -1.82439 D6 2.48173 0.00014 -0.03108 -0.01036 -0.04141 2.44032 D7 0.34698 -0.00010 -0.03212 -0.01242 -0.04452 0.30246 D8 1.32541 -0.00008 -0.03288 -0.00790 -0.04079 1.28462 D9 -0.69669 0.00011 -0.02856 -0.00863 -0.03717 -0.73386 D10 -2.83145 -0.00012 -0.02959 -0.01068 -0.04027 -2.87172 D11 -3.12955 -0.00010 -0.00142 -0.00355 -0.00493 -3.13448 D12 0.01124 -0.00008 -0.00436 0.00160 -0.00274 0.00849 D13 -0.03485 0.00004 0.00112 0.00448 0.00563 -0.02922 D14 3.10594 0.00007 -0.00182 0.00964 0.00782 3.11376 D15 0.34194 -0.00001 -0.02659 -0.01125 -0.03780 0.30415 D16 2.48274 -0.00003 -0.02593 -0.01404 -0.03992 2.44282 D17 -1.77900 -0.00017 -0.02819 -0.01642 -0.04462 -1.82361 D18 -2.84401 0.00013 -0.02416 -0.00369 -0.02781 -2.87182 D19 -0.70321 0.00011 -0.02350 -0.00647 -0.02993 -0.73315 D20 1.31824 -0.00003 -0.02576 -0.00886 -0.03463 1.28361 D21 -0.13260 -0.00018 0.01024 -0.00166 0.00857 -0.12403 D22 3.00249 0.00001 0.01310 0.00165 0.01474 3.01722 D23 3.00976 -0.00020 0.01305 -0.00658 0.00648 3.01624 D24 -0.13834 -0.00001 0.01591 -0.00328 0.01264 -0.12569 D25 -0.47336 0.00002 0.04018 0.01421 0.05440 -0.41896 D26 -2.62183 0.00019 0.04104 0.01886 0.05990 -2.56193 D27 1.63126 0.00013 0.04183 0.02070 0.06256 1.69382 D28 1.63767 -0.00012 0.04430 0.01074 0.05505 1.69272 D29 -0.51080 0.00005 0.04516 0.01539 0.06055 -0.45025 D30 -2.54090 -0.00002 0.04595 0.01722 0.06321 -2.47769 D31 -2.61577 -0.00004 0.04145 0.01309 0.05453 -2.56124 D32 1.51894 0.00013 0.04231 0.01775 0.06003 1.57897 D33 -0.51115 0.00006 0.04310 0.01958 0.06269 -0.44846 Item Value Threshold Converged? Maximum Force 0.001435 0.000450 NO RMS Force 0.000309 0.000300 NO Maximum Displacement 0.074957 0.001800 NO RMS Displacement 0.025609 0.001200 NO Predicted change in Energy=-2.382005D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.819475 6.648011 -1.412418 2 6 0 -4.350461 4.170942 -0.178174 3 6 0 -5.351311 5.011460 -0.485841 4 6 0 -5.082453 6.251963 -1.186212 5 1 0 -3.594963 7.589206 -1.936318 6 1 0 -4.535659 3.221910 0.347132 7 1 0 -6.396565 4.794825 -0.221235 8 1 0 -5.947300 6.844328 -1.518837 9 6 0 -2.643789 5.876129 -0.940172 10 1 0 -2.216618 6.415108 -0.049243 11 1 0 -1.850547 5.884450 -1.735796 12 6 0 -2.941216 4.433640 -0.558961 13 1 0 -2.266051 4.135573 0.287912 14 1 0 -2.689369 3.760536 -1.425573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.818009 0.000000 3 C 2.425565 1.342695 0.000000 4 C 1.342810 2.425407 1.449707 0.000000 5 H 1.100330 3.917445 3.439973 2.136237 0.000000 6 H 3.917538 1.100412 2.135796 3.439673 5.017203 7 H 3.390370 2.139538 1.099774 2.186623 4.312661 8 H 2.139511 3.390319 2.186707 1.099771 2.502524 9 C 1.483595 2.530027 2.878324 2.479692 2.198106 10 H 2.116989 3.099386 3.462246 3.087447 2.615224 11 H 2.136416 3.407619 3.818357 3.298837 2.447323 12 C 2.530448 1.483234 2.479472 2.878305 3.504582 13 H 3.408312 2.136177 3.299197 3.818936 4.317498 14 H 3.100778 2.117467 3.087692 3.462854 3.967326 6 7 8 9 10 6 H 0.000000 7 H 2.502014 0.000000 8 H 4.312365 2.466997 0.000000 9 C 3.504455 3.971073 3.490767 0.000000 10 H 3.966305 4.486297 4.032608 1.125490 0.000000 11 H 4.317121 4.914006 4.213291 1.123530 1.805566 12 C 2.198077 3.490552 3.971061 1.521368 2.170500 13 H 2.447326 4.213666 4.914600 2.163426 2.304864 14 H 2.615605 4.032801 4.486936 2.171043 3.027298 11 12 13 14 11 H 0.000000 12 C 2.163180 0.000000 13 H 2.706771 1.123336 0.000000 14 H 2.304533 1.125839 1.804406 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 -0.121186 -1.408457 0.036475 2 6 0 -0.115746 1.408583 -0.037196 3 6 0 -1.271319 0.725104 -0.055574 4 6 0 -1.274094 -0.720301 0.055995 5 1 0 -0.102906 -2.505949 0.113315 6 1 0 -0.093914 2.506094 -0.113999 7 1 0 -2.244338 1.227810 -0.155700 8 1 0 -2.248965 -1.219394 0.156141 9 6 0 1.198288 -0.751375 -0.131706 10 1 0 1.543951 -0.943702 -1.185393 11 1 0 1.945854 -1.240424 0.549685 12 6 0 1.200967 0.746999 0.131787 13 1 0 1.950995 1.233643 -0.548301 14 1 0 1.547869 0.938595 1.185572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1461170 5.0342985 2.6526995 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 131.7136549780 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.001333 -0.000082 0.003272 Ang= 0.41 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) = 0.277141504296E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-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 0.000007658 -0.000329474 0.000079265 2 6 -0.000044809 -0.000035455 -0.000104263 3 6 0.000088898 0.000358541 -0.000134609 4 6 0.000099481 -0.000196982 0.000138677 5 1 0.000046284 -0.000021512 0.000031595 6 1 0.000108198 0.000030610 -0.000000290 7 1 0.000027139 -0.000021560 0.000009717 8 1 0.000024219 -0.000004599 -0.000013325 9 6 -0.000537698 -0.000459580 -0.000109169 10 1 0.000205233 0.000241759 0.000129539 11 1 0.000031303 0.000093222 0.000125752 12 6 -0.000080664 0.000525473 -0.000146579 13 1 0.000068404 -0.000037167 0.000049993 14 1 -0.000043646 -0.000143275 -0.000056302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537698 RMS 0.000180160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406040 RMS 0.000100496 Search for a local minimum. Step number 32 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 28 30 31 32 DE= -1.84D-05 DEPred=-2.38D-05 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1714D+00 6.7787D-01 Trust test= 7.73D-01 RLast= 2.26D-01 DXMaxT set to 1.29D+00 ITU= 1 1 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 ITU= -1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00716 0.01238 0.01409 0.01549 Eigenvalues --- 0.02209 0.02666 0.03283 0.04002 0.05037 Eigenvalues --- 0.05248 0.09693 0.09792 0.10055 0.11168 Eigenvalues --- 0.15546 0.15931 0.16024 0.16438 0.19610 Eigenvalues --- 0.20087 0.22231 0.29655 0.32312 0.33291 Eigenvalues --- 0.33532 0.33733 0.33977 0.34912 0.36386 Eigenvalues --- 0.37306 0.38976 0.45493 0.51054 0.67921 Eigenvalues --- 0.79394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 RFO step: Lambda=-1.32729198D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81558 0.15827 0.02614 Iteration 1 RMS(Cart)= 0.00728933 RMS(Int)= 0.00002818 Iteration 2 RMS(Cart)= 0.00003261 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53754 -0.00021 0.00025 -0.00052 -0.00027 2.53727 R2 2.07932 -0.00002 -0.00003 -0.00003 -0.00006 2.07927 R3 2.80359 -0.00033 0.00011 -0.00064 -0.00053 2.80306 R4 2.53733 -0.00005 0.00041 -0.00026 0.00015 2.53747 R5 2.07948 -0.00004 -0.00007 -0.00016 -0.00022 2.07925 R6 2.80291 -0.00014 0.00033 -0.00040 -0.00007 2.80284 R7 2.73955 -0.00036 0.00000 -0.00033 -0.00035 2.73920 R8 2.07827 -0.00002 0.00001 -0.00003 -0.00003 2.07825 R9 2.07827 -0.00002 -0.00005 0.00004 -0.00001 2.07825 R10 2.12687 0.00030 0.00013 0.00083 0.00096 2.12783 R11 2.12316 -0.00007 0.00010 -0.00055 -0.00046 2.12270 R12 2.87497 -0.00041 -0.00017 -0.00109 -0.00125 2.87372 R13 2.12280 0.00009 -0.00012 0.00031 0.00020 2.12300 R14 2.12753 0.00012 0.00030 -0.00015 0.00015 2.12767 A1 2.12281 0.00000 0.00005 0.00043 0.00047 2.12328 A2 2.13918 0.00011 -0.00039 -0.00036 -0.00072 2.13846 A3 2.02072 -0.00011 0.00032 -0.00010 0.00020 2.02092 A4 2.12212 0.00011 0.00032 0.00072 0.00103 2.12315 A5 2.13948 -0.00002 -0.00063 -0.00052 -0.00114 2.13834 A6 2.02106 -0.00009 0.00025 -0.00014 0.00010 2.02116 A7 2.10380 -0.00005 -0.00005 -0.00029 -0.00034 2.10346 A8 2.12941 -0.00001 0.00010 -0.00016 -0.00006 2.12935 A9 2.04998 0.00006 -0.00005 0.00045 0.00040 2.05038 A10 2.10388 -0.00003 -0.00014 -0.00026 -0.00039 2.10349 A11 2.12919 0.00000 0.00000 0.00007 0.00006 2.12925 A12 2.05011 0.00003 0.00014 0.00020 0.00033 2.05045 A13 1.87926 -0.00002 0.00044 -0.00059 -0.00017 1.87909 A14 1.90735 -0.00001 0.00056 0.00059 0.00114 1.90848 A15 2.00219 -0.00004 -0.00092 -0.00077 -0.00165 2.00054 A16 1.86403 -0.00010 -0.00016 -0.00126 -0.00141 1.86262 A17 1.90700 0.00012 0.00034 0.00093 0.00126 1.90826 A18 1.89916 0.00004 -0.00021 0.00103 0.00081 1.89997 A19 2.00204 0.00001 -0.00064 -0.00088 -0.00148 2.00056 A20 1.90764 0.00000 0.00102 -0.00011 0.00090 1.90855 A21 1.87996 -0.00007 -0.00061 -0.00001 -0.00063 1.87934 A22 1.89968 -0.00001 0.00009 0.00022 0.00029 1.89997 A23 1.90738 0.00009 -0.00021 0.00123 0.00102 1.90839 A24 1.86212 -0.00001 0.00042 -0.00044 -0.00002 1.86210 D1 -3.13459 0.00001 -0.00123 0.00243 0.00120 -3.13339 D2 0.00735 0.00001 -0.00027 0.00156 0.00129 0.00865 D3 -0.02746 -0.00001 -0.00186 0.00119 -0.00067 -0.02813 D4 3.11448 -0.00001 -0.00089 0.00032 -0.00057 3.11391 D5 -1.82439 -0.00007 0.00564 0.00485 0.01049 -1.81389 D6 2.44032 0.00007 0.00530 0.00635 0.01166 2.45198 D7 0.30246 0.00005 0.00579 0.00510 0.01090 0.31336 D8 1.28462 -0.00009 0.00505 0.00369 0.00874 1.29335 D9 -0.73386 0.00005 0.00471 0.00519 0.00990 -0.72395 D10 -2.87172 0.00003 0.00520 0.00394 0.00914 -2.86258 D11 -3.13448 0.00000 0.00080 -0.00143 -0.00062 -3.13510 D12 0.00849 -0.00001 0.00018 -0.00141 -0.00124 0.00726 D13 -0.02922 0.00002 -0.00095 0.00031 -0.00064 -0.02986 D14 3.11376 0.00001 -0.00158 0.00033 -0.00125 3.11250 D15 0.30415 0.00001 0.00497 0.00591 0.01088 0.31502 D16 2.44282 0.00000 0.00541 0.00549 0.01090 2.45372 D17 -1.82361 -0.00005 0.00611 0.00491 0.01102 -1.81260 D18 -2.87182 0.00004 0.00331 0.00757 0.01088 -2.86094 D19 -0.73315 0.00003 0.00375 0.00715 0.01091 -0.72224 D20 1.28361 -0.00003 0.00445 0.00657 0.01102 1.29463 D21 -0.12403 -0.00001 -0.00081 -0.00416 -0.00498 -0.12901 D22 3.01722 -0.00002 -0.00173 -0.00333 -0.00507 3.01216 D23 3.01624 0.00000 -0.00021 -0.00418 -0.00439 3.01185 D24 -0.12569 -0.00001 -0.00113 -0.00335 -0.00448 -0.13017 D25 -0.41896 -0.00003 -0.00701 -0.00825 -0.01526 -0.43422 D26 -2.56193 -0.00002 -0.00796 -0.00766 -0.01562 -2.57756 D27 1.69382 -0.00005 -0.00839 -0.00794 -0.01633 1.67749 D28 1.69272 0.00001 -0.00682 -0.00886 -0.01567 1.67705 D29 -0.45025 0.00002 -0.00777 -0.00827 -0.01603 -0.46628 D30 -2.47769 -0.00001 -0.00820 -0.00854 -0.01674 -2.49442 D31 -2.56124 -0.00002 -0.00694 -0.00927 -0.01621 -2.57745 D32 1.57897 -0.00002 -0.00789 -0.00868 -0.01657 1.56240 D33 -0.44846 -0.00004 -0.00832 -0.00896 -0.01727 -0.46574 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.021163 0.001800 NO RMS Displacement 0.007294 0.001200 NO Predicted change in Energy=-2.550242D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818986 6.645950 -1.415028 2 6 0 -4.349611 4.172278 -0.175568 3 6 0 -5.350490 5.012890 -0.483219 4 6 0 -5.081926 6.250233 -1.188893 5 1 0 -3.593755 7.585275 -1.941908 6 1 0 -4.533074 3.225538 0.354215 7 1 0 -6.395207 4.798137 -0.215041 8 1 0 -5.946667 6.840435 -1.525595 9 6 0 -2.644426 5.876823 -0.936402 10 1 0 -2.225773 6.414909 -0.040264 11 1 0 -1.844219 5.890639 -1.724597 12 6 0 -2.941872 4.432959 -0.563122 13 1 0 -2.261735 4.127629 0.277299 14 1 0 -2.698034 3.764387 -1.435613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817247 0.000000 3 C 2.425007 1.342772 0.000000 4 C 1.342665 2.425080 1.449524 0.000000 5 H 1.100301 3.916609 3.439630 2.136357 0.000000 6 H 3.916550 1.100293 2.136374 3.439651 5.016155 7 H 3.389882 2.139561 1.099761 2.186705 4.312580 8 H 2.139411 3.390018 2.186754 1.099765 2.502859 9 C 1.483317 2.528240 2.876549 2.478829 2.197971 10 H 2.116999 3.091664 3.453364 3.082869 2.618660 11 H 2.136827 3.410167 3.821700 3.301368 2.445382 12 C 2.528320 1.483199 2.478738 2.876439 3.501871 13 H 3.410417 2.136892 3.301890 3.822126 4.319082 14 H 3.091984 2.117024 3.082424 3.453005 3.956998 6 7 8 9 10 6 H 0.000000 7 H 2.502930 0.000000 8 H 4.312703 2.467736 0.000000 9 C 3.501713 3.968915 3.490056 0.000000 10 H 3.956177 4.475341 4.028937 1.125998 0.000000 11 H 4.319046 4.917704 4.215661 1.123286 1.804832 12 C 2.198021 3.489991 3.968764 1.520709 2.171244 13 H 2.445131 4.216345 4.918177 2.163146 2.309499 14 H 2.619392 4.028340 4.474794 2.171283 3.032374 11 12 13 14 11 H 0.000000 12 C 2.163030 0.000000 13 H 2.700020 1.123441 0.000000 14 H 2.309428 1.125916 1.804541 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 -0.118991 -1.408034 0.037770 2 6 0 -0.116839 1.408181 -0.038429 3 6 0 -1.271688 0.723355 -0.057758 4 6 0 -1.272702 -0.721531 0.058088 5 1 0 -0.098516 -2.505314 0.116639 6 1 0 -0.094826 2.505305 -0.118917 7 1 0 -2.244983 1.224803 -0.161300 8 1 0 -2.246633 -1.221640 0.162173 9 6 0 1.198332 -0.748835 -0.136429 10 1 0 1.536228 -0.934831 -1.194306 11 1 0 1.952467 -1.241051 0.534970 12 6 0 1.199290 0.747130 0.136777 13 1 0 1.954832 1.238326 -0.534045 14 1 0 1.537027 0.932807 1.194673 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1485983 5.0367969 2.6556312 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 131.7332809671 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 0.000019 -0.000570 Ang= -0.08 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) = 0.277114556150E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 0.000098153 0.000054929 -0.000035876 2 6 -0.000123698 -0.000017097 -0.000000677 3 6 -0.000016598 0.000032362 -0.000048186 4 6 -0.000145422 -0.000062817 0.000055043 5 1 0.000010230 -0.000015732 -0.000012985 6 1 0.000019968 -0.000006428 -0.000013027 7 1 0.000020070 0.000005716 0.000025458 8 1 0.000007548 -0.000006948 0.000002676 9 6 -0.000115839 -0.000111104 0.000073858 10 1 0.000051808 0.000033994 0.000011588 11 1 0.000076841 0.000013735 -0.000030089 12 6 0.000093244 0.000146937 0.000047997 13 1 0.000009919 0.000001139 -0.000007412 14 1 0.000013778 -0.000068686 -0.000068369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146937 RMS 0.000059390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140966 RMS 0.000029604 Search for a local minimum. Step number 33 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 28 30 31 32 33 DE= -2.69D-06 DEPred=-2.55D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 2.1714D+00 1.8540D-01 Trust test= 1.06D+00 RLast= 6.18D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00734 0.01242 0.01398 0.01552 Eigenvalues --- 0.02225 0.02634 0.03312 0.04042 0.04786 Eigenvalues --- 0.05157 0.09650 0.09691 0.09861 0.11169 Eigenvalues --- 0.15355 0.15860 0.16020 0.16413 0.19589 Eigenvalues --- 0.20037 0.22235 0.29566 0.32519 0.33328 Eigenvalues --- 0.33402 0.33745 0.33958 0.34901 0.36304 Eigenvalues --- 0.37291 0.39046 0.46169 0.50513 0.69598 Eigenvalues --- 0.80928 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 RFO step: Lambda=-1.13882040D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01012 -0.04272 0.03218 0.00042 Iteration 1 RMS(Cart)= 0.00055844 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53727 0.00014 0.00006 0.00016 0.00022 2.53749 R2 2.07927 -0.00001 -0.00001 -0.00004 -0.00005 2.07922 R3 2.80306 0.00003 0.00003 -0.00001 0.00002 2.80308 R4 2.53747 0.00000 0.00007 -0.00011 -0.00004 2.53744 R5 2.07925 0.00000 -0.00001 -0.00002 -0.00003 2.07922 R6 2.80284 0.00010 0.00006 0.00021 0.00027 2.80311 R7 2.73920 -0.00004 0.00002 -0.00013 -0.00012 2.73909 R8 2.07825 -0.00001 0.00000 -0.00005 -0.00005 2.07820 R9 2.07825 -0.00001 -0.00001 -0.00003 -0.00004 2.07821 R10 2.12783 0.00004 0.00001 0.00015 0.00016 2.12799 R11 2.12270 0.00008 0.00002 0.00030 0.00032 2.12303 R12 2.87372 -0.00007 -0.00003 -0.00028 -0.00031 2.87342 R13 2.12300 0.00000 -0.00003 -0.00003 -0.00006 2.12294 R14 2.12767 0.00010 0.00006 0.00035 0.00041 2.12808 A1 2.12328 0.00001 0.00003 0.00007 0.00010 2.12338 A2 2.13846 0.00000 -0.00012 -0.00001 -0.00012 2.13834 A3 2.02092 -0.00001 0.00009 -0.00006 0.00003 2.02095 A4 2.12315 0.00001 0.00007 0.00015 0.00022 2.12337 A5 2.13834 0.00002 -0.00014 0.00016 0.00002 2.13836 A6 2.02116 -0.00003 0.00007 -0.00030 -0.00023 2.02093 A7 2.10346 -0.00001 -0.00002 0.00003 0.00001 2.10347 A8 2.12935 -0.00001 0.00002 -0.00017 -0.00015 2.12920 A9 2.05038 0.00002 0.00000 0.00014 0.00014 2.05052 A10 2.10349 -0.00001 -0.00003 0.00001 -0.00003 2.10346 A11 2.12925 0.00001 0.00001 -0.00004 -0.00003 2.12922 A12 2.05045 0.00000 0.00003 0.00003 0.00006 2.05051 A13 1.87909 0.00000 0.00006 -0.00009 -0.00003 1.87905 A14 1.90848 0.00001 0.00015 0.00008 0.00023 1.90871 A15 2.00054 -0.00001 -0.00022 0.00022 0.00000 2.00054 A16 1.86262 -0.00003 -0.00001 -0.00061 -0.00061 1.86201 A17 1.90826 0.00002 0.00007 0.00026 0.00033 1.90859 A18 1.89997 0.00000 -0.00004 0.00008 0.00004 1.90000 A19 2.00056 0.00001 -0.00018 0.00014 -0.00004 2.00052 A20 1.90855 0.00001 0.00023 -0.00003 0.00020 1.90875 A21 1.87934 -0.00002 -0.00010 -0.00020 -0.00031 1.87903 A22 1.89997 -0.00001 0.00002 0.00004 0.00006 1.90003 A23 1.90839 0.00001 -0.00002 0.00019 0.00017 1.90857 A24 1.86210 0.00000 0.00008 -0.00016 -0.00009 1.86201 D1 -3.13339 -0.00001 -0.00026 -0.00088 -0.00113 -3.13453 D2 0.00865 -0.00001 -0.00005 -0.00074 -0.00078 0.00786 D3 -0.02813 -0.00001 -0.00042 -0.00062 -0.00104 -0.02917 D4 3.11391 0.00000 -0.00021 -0.00048 -0.00069 3.11322 D5 -1.81389 -0.00001 0.00153 -0.00069 0.00084 -1.81305 D6 2.45198 0.00001 0.00143 0.00003 0.00146 2.45345 D7 0.31336 0.00001 0.00152 -0.00028 0.00124 0.31460 D8 1.29335 -0.00001 0.00138 -0.00045 0.00093 1.29428 D9 -0.72395 0.00001 0.00128 0.00027 0.00155 -0.72240 D10 -2.86258 0.00002 0.00137 -0.00004 0.00133 -2.86125 D11 -3.13510 0.00001 0.00015 0.00049 0.00065 -3.13446 D12 0.00726 0.00001 0.00007 0.00054 0.00062 0.00787 D13 -0.02986 0.00001 -0.00019 0.00101 0.00082 -0.02904 D14 3.11250 0.00002 -0.00027 0.00106 0.00079 3.11329 D15 0.31502 0.00000 0.00131 -0.00187 -0.00056 0.31447 D16 2.45372 0.00000 0.00138 -0.00174 -0.00036 2.45336 D17 -1.81260 -0.00001 0.00153 -0.00206 -0.00052 -1.81312 D18 -2.86094 0.00000 0.00099 -0.00137 -0.00039 -2.86132 D19 -0.72224 0.00000 0.00106 -0.00124 -0.00018 -0.72243 D20 1.29463 0.00000 0.00121 -0.00156 -0.00035 1.29427 D21 -0.12901 0.00000 -0.00032 0.00032 0.00000 -0.12900 D22 3.01216 0.00000 -0.00052 0.00019 -0.00033 3.01183 D23 3.01185 0.00000 -0.00024 0.00027 0.00004 3.01188 D24 -0.13017 -0.00001 -0.00044 0.00014 -0.00030 -0.13047 D25 -0.43422 0.00000 -0.00188 0.00146 -0.00042 -0.43465 D26 -2.57756 -0.00001 -0.00206 0.00137 -0.00070 -2.57825 D27 1.67749 -0.00001 -0.00215 0.00143 -0.00072 1.67677 D28 1.67705 0.00002 -0.00190 0.00168 -0.00022 1.67683 D29 -0.46628 0.00001 -0.00208 0.00159 -0.00049 -0.46677 D30 -2.49442 0.00001 -0.00217 0.00166 -0.00052 -2.49494 D31 -2.57745 0.00000 -0.00189 0.00114 -0.00075 -2.57820 D32 1.56240 -0.00001 -0.00207 0.00105 -0.00102 1.56138 D33 -0.46574 -0.00001 -0.00217 0.00112 -0.00105 -0.46678 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.002433 0.001800 NO RMS Displacement 0.000558 0.001200 YES Predicted change in Energy=-1.868864D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818989 6.645767 -1.415366 2 6 0 -4.349757 4.172198 -0.175822 3 6 0 -5.350557 5.013058 -0.482970 4 6 0 -5.082041 6.250324 -1.188668 5 1 0 -3.593657 7.584505 -1.943195 6 1 0 -4.533048 3.225158 0.353446 7 1 0 -6.395138 4.798392 -0.214294 8 1 0 -5.946741 6.840619 -1.525237 9 6 0 -2.644526 5.876855 -0.936122 10 1 0 -2.226232 6.415272 -0.039908 11 1 0 -1.843516 5.890949 -1.723739 12 6 0 -2.941837 4.433058 -0.563137 13 1 0 -2.261651 4.127540 0.277134 14 1 0 -2.698088 3.764387 -1.435856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817219 0.000000 3 C 2.425036 1.342753 0.000000 4 C 1.342783 2.425016 1.449461 0.000000 5 H 1.100276 3.916520 3.439665 2.136501 0.000000 6 H 3.916522 1.100275 2.136469 3.439643 5.016066 7 H 3.389972 2.139435 1.099735 2.186718 4.312751 8 H 2.139478 3.389948 2.186718 1.099742 2.503010 9 C 1.483329 2.528186 2.876473 2.478859 2.197979 10 H 2.117047 3.091797 3.453102 3.082613 2.619056 11 H 2.137133 3.410484 3.822243 3.302044 2.445257 12 C 2.528195 1.483341 2.478863 2.876495 3.501577 13 H 3.410472 2.137136 3.302005 3.822223 4.319109 14 H 3.091793 2.117075 3.082655 3.453146 3.956353 6 7 8 9 10 6 H 0.000000 7 H 2.502953 0.000000 8 H 4.312718 2.467858 0.000000 9 C 3.501571 3.968780 3.490060 0.000000 10 H 3.956381 4.474873 4.028561 1.126083 0.000000 11 H 4.319111 4.918269 4.216365 1.123457 1.804625 12 C 2.197976 3.490050 3.968808 1.520546 2.171412 13 H 2.445273 4.216309 4.918254 2.163027 2.309867 14 H 2.619055 4.028593 4.474923 2.171433 3.032904 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.699619 1.123409 0.000000 14 H 2.309856 1.126132 1.804630 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 -0.117833 -1.408105 0.038170 2 6 0 -0.118022 1.408081 -0.038124 3 6 0 -1.272295 0.722335 -0.057957 4 6 0 -1.272216 -0.722485 0.057935 5 1 0 -0.096324 -2.505261 0.118132 6 1 0 -0.096653 2.505243 -0.118022 7 1 0 -2.245849 1.223133 -0.161938 8 1 0 -2.245727 -1.223384 0.161909 9 6 0 1.198856 -0.747802 -0.136743 10 1 0 1.536425 -0.933725 -1.194828 11 1 0 1.954162 -1.239598 0.533932 12 6 0 1.198780 0.747954 0.136706 13 1 0 1.953984 1.239835 -0.533941 14 1 0 1.536355 0.933896 1.194838 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488394 5.0364302 2.6556389 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 131.7323535085 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000018 -0.000390 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) = 0.277112958338E-01 A.U. after 9 cycles NFock= 8 Conv=0.21D-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 -0.000016133 -0.000011634 -0.000002110 2 6 0.000031069 -0.000007994 0.000016915 3 6 -0.000014407 0.000006374 -0.000009904 4 6 0.000015396 0.000014436 -0.000002711 5 1 0.000001364 0.000002912 0.000003452 6 1 0.000000860 -0.000005569 -0.000002384 7 1 -0.000006641 0.000004817 0.000009002 8 1 -0.000000899 -0.000003668 -0.000008989 9 6 0.000011928 -0.000002173 -0.000007319 10 1 0.000005828 -0.000006000 0.000002239 11 1 -0.000016860 0.000004036 0.000009627 12 6 -0.000011409 -0.000010696 -0.000037957 13 1 -0.000002387 -0.000004275 0.000009406 14 1 0.000002290 0.000019434 0.000020732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037957 RMS 0.000012048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027111 RMS 0.000006522 Search for a local minimum. Step number 34 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 28 30 31 32 33 34 DE= -1.60D-07 DEPred=-1.87D-07 R= 8.55D-01 Trust test= 8.55D-01 RLast= 4.69D-03 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 0 -1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 1 -1 1 1 1 1 0 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00754 0.01251 0.01386 0.01552 Eigenvalues --- 0.02212 0.02626 0.03455 0.04034 0.04667 Eigenvalues --- 0.05148 0.09672 0.09791 0.10078 0.11176 Eigenvalues --- 0.15305 0.15849 0.16017 0.16406 0.19580 Eigenvalues --- 0.20063 0.22236 0.29477 0.32850 0.33355 Eigenvalues --- 0.33738 0.33853 0.34243 0.35093 0.36491 Eigenvalues --- 0.37305 0.39539 0.46192 0.50502 0.70762 Eigenvalues --- 0.80728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.05874727D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.88490 0.13912 -0.01988 -0.00195 -0.00218 Iteration 1 RMS(Cart)= 0.00022757 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53749 -0.00002 -0.00003 0.00001 -0.00002 2.53747 R2 2.07922 0.00000 0.00000 0.00000 0.00001 2.07923 R3 2.80308 0.00000 -0.00001 0.00001 0.00000 2.80309 R4 2.53744 0.00003 0.00000 0.00003 0.00003 2.53747 R5 2.07922 0.00000 0.00000 0.00001 0.00001 2.07923 R6 2.80311 -0.00001 -0.00004 0.00001 -0.00003 2.80308 R7 2.73909 0.00001 0.00001 0.00001 0.00003 2.73911 R8 2.07820 0.00001 0.00000 0.00001 0.00001 2.07821 R9 2.07821 0.00000 0.00001 0.00000 0.00000 2.07821 R10 2.12799 0.00000 -0.00001 0.00001 0.00000 2.12799 R11 2.12303 -0.00002 -0.00005 -0.00002 -0.00006 2.12296 R12 2.87342 -0.00001 0.00001 -0.00003 -0.00002 2.87340 R13 2.12294 0.00001 0.00001 0.00001 0.00002 2.12296 R14 2.12808 -0.00003 -0.00005 -0.00003 -0.00008 2.12800 A1 2.12338 0.00000 0.00001 0.00001 0.00002 2.12339 A2 2.13834 0.00000 -0.00001 0.00001 -0.00001 2.13833 A3 2.02095 0.00000 0.00000 -0.00002 -0.00001 2.02094 A4 2.12337 0.00000 -0.00001 0.00002 0.00001 2.12338 A5 2.13836 0.00000 -0.00002 0.00000 -0.00003 2.13834 A6 2.02093 0.00000 0.00003 -0.00002 0.00001 2.02094 A7 2.10347 0.00000 -0.00001 -0.00001 -0.00003 2.10344 A8 2.12920 0.00000 0.00002 0.00001 0.00003 2.12923 A9 2.05052 0.00000 0.00000 0.00000 0.00000 2.05051 A10 2.10346 0.00000 -0.00001 -0.00002 -0.00002 2.10344 A11 2.12922 0.00000 0.00001 0.00001 0.00002 2.12923 A12 2.05051 0.00000 0.00000 0.00001 0.00001 2.05051 A13 1.87905 0.00001 -0.00002 0.00010 0.00009 1.87914 A14 1.90871 -0.00001 0.00000 -0.00007 -0.00006 1.90864 A15 2.00054 0.00000 -0.00004 -0.00002 -0.00006 2.00049 A16 1.86201 0.00000 0.00005 -0.00003 0.00003 1.86203 A17 1.90859 -0.00001 -0.00002 0.00000 -0.00002 1.90857 A18 1.90000 0.00000 0.00002 0.00001 0.00003 1.90003 A19 2.00052 0.00000 -0.00004 -0.00001 -0.00005 2.00047 A20 1.90875 -0.00001 -0.00001 -0.00008 -0.00009 1.90866 A21 1.87903 0.00001 0.00004 0.00009 0.00013 1.87916 A22 1.90003 0.00000 0.00000 0.00000 0.00000 1.90003 A23 1.90857 0.00000 0.00001 0.00000 0.00001 1.90858 A24 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 D1 -3.13453 0.00000 0.00017 0.00004 0.00021 -3.13432 D2 0.00786 0.00001 0.00012 0.00020 0.00032 0.00818 D3 -0.02917 0.00000 0.00011 0.00004 0.00015 -0.02902 D4 3.11322 0.00000 0.00007 0.00020 0.00027 3.11349 D5 -1.81305 0.00000 0.00019 0.00002 0.00021 -1.81284 D6 2.45345 0.00000 0.00014 0.00003 0.00017 2.45361 D7 0.31460 0.00000 0.00014 0.00008 0.00022 0.31482 D8 1.29428 0.00000 0.00014 0.00002 0.00016 1.29445 D9 -0.72240 0.00000 0.00008 0.00003 0.00012 -0.72228 D10 -2.86125 0.00000 0.00009 0.00009 0.00017 -2.86108 D11 -3.13446 0.00000 -0.00010 0.00018 0.00007 -3.13438 D12 0.00787 0.00001 -0.00008 0.00035 0.00026 0.00814 D13 -0.02904 0.00000 -0.00009 0.00008 -0.00001 -0.02905 D14 3.11329 0.00000 -0.00008 0.00025 0.00018 3.11347 D15 0.31447 0.00000 0.00034 0.00004 0.00038 0.31485 D16 2.45336 0.00000 0.00030 -0.00002 0.00028 2.45365 D17 -1.81312 0.00000 0.00032 -0.00002 0.00030 -1.81282 D18 -2.86132 0.00000 0.00034 -0.00004 0.00030 -2.86102 D19 -0.72243 0.00000 0.00031 -0.00010 0.00020 -0.72222 D20 1.29427 0.00000 0.00032 -0.00010 0.00022 1.29450 D21 -0.12900 0.00000 -0.00015 -0.00013 -0.00028 -0.12928 D22 3.01183 0.00000 -0.00011 -0.00028 -0.00038 3.01144 D23 3.01188 0.00000 -0.00016 -0.00029 -0.00045 3.01143 D24 -0.13047 -0.00001 -0.00012 -0.00044 -0.00056 -0.13103 D25 -0.43465 -0.00001 -0.00035 -0.00012 -0.00046 -0.43511 D26 -2.57825 0.00000 -0.00030 -0.00001 -0.00032 -2.57857 D27 1.67677 0.00000 -0.00031 -0.00001 -0.00032 1.67644 D28 1.67683 0.00000 -0.00040 0.00000 -0.00040 1.67643 D29 -0.46677 0.00001 -0.00036 0.00011 -0.00025 -0.46703 D30 -2.49494 0.00001 -0.00037 0.00011 -0.00026 -2.49520 D31 -2.57820 0.00000 -0.00034 -0.00003 -0.00036 -2.57856 D32 1.56138 0.00000 -0.00030 0.00008 -0.00022 1.56116 D33 -0.46678 0.00000 -0.00031 0.00008 -0.00022 -0.46701 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000837 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.241897D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1003 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1003 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1235 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.6604 -DE/DX = 0.0 ! ! A2 A(4,1,9) 122.5176 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.7919 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.6601 -DE/DX = 0.0 ! ! A5 A(3,2,12) 122.5193 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.7908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.52 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.9941 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.4859 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.5195 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.9952 -DE/DX = 0.0 ! ! A12 A(3,4,8) 117.4854 -DE/DX = 0.0 ! ! A13 A(1,9,10) 107.6618 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.3609 -DE/DX = 0.0 ! ! A15 A(1,9,12) 114.6227 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6851 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3541 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8621 -DE/DX = 0.0 ! ! A19 A(2,12,9) 114.6214 -DE/DX = 0.0 ! ! A20 A(2,12,13) 109.3631 -DE/DX = 0.0 ! ! A21 A(2,12,14) 107.6603 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8636 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3529 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6855 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.5951 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.4505 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -1.6713 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 178.3743 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) -103.8804 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) 140.572 -DE/DX = 0.0 ! ! D7 D(4,1,9,12) 18.025 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) 74.1569 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) -41.3906 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -163.9377 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -179.5911 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.4512 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) -1.6638 -DE/DX = 0.0 ! ! D14 D(12,2,3,7) 178.3785 -DE/DX = 0.0 ! ! D15 D(3,2,12,9) 18.0176 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 140.5674 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -103.8843 -DE/DX = 0.0 ! ! D18 D(6,2,12,9) -163.9417 -DE/DX = 0.0 ! ! D19 D(6,2,12,13) -41.3919 -DE/DX = 0.0 ! ! D20 D(6,2,12,14) 74.1564 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -7.3914 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 172.565 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 172.5681 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -7.4754 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) -24.9034 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -147.723 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 96.0717 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 96.0754 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -26.7442 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -142.9495 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -147.7199 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 89.4606 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -26.7448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.818989 6.645767 -1.415366 2 6 0 -4.349757 4.172198 -0.175822 3 6 0 -5.350557 5.013058 -0.482970 4 6 0 -5.082041 6.250324 -1.188668 5 1 0 -3.593657 7.584505 -1.943195 6 1 0 -4.533048 3.225158 0.353446 7 1 0 -6.395138 4.798392 -0.214294 8 1 0 -5.946741 6.840619 -1.525237 9 6 0 -2.644526 5.876855 -0.936122 10 1 0 -2.226232 6.415272 -0.039908 11 1 0 -1.843516 5.890949 -1.723739 12 6 0 -2.941837 4.433058 -0.563137 13 1 0 -2.261651 4.127540 0.277134 14 1 0 -2.698088 3.764387 -1.435856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817219 0.000000 3 C 2.425036 1.342753 0.000000 4 C 1.342783 2.425016 1.449461 0.000000 5 H 1.100276 3.916520 3.439665 2.136501 0.000000 6 H 3.916522 1.100275 2.136469 3.439643 5.016066 7 H 3.389972 2.139435 1.099735 2.186718 4.312751 8 H 2.139478 3.389948 2.186718 1.099742 2.503010 9 C 1.483329 2.528186 2.876473 2.478859 2.197979 10 H 2.117047 3.091797 3.453102 3.082613 2.619056 11 H 2.137133 3.410484 3.822243 3.302044 2.445257 12 C 2.528195 1.483341 2.478863 2.876495 3.501577 13 H 3.410472 2.137136 3.302005 3.822223 4.319109 14 H 3.091793 2.117075 3.082655 3.453146 3.956353 6 7 8 9 10 6 H 0.000000 7 H 2.502953 0.000000 8 H 4.312718 2.467858 0.000000 9 C 3.501571 3.968780 3.490060 0.000000 10 H 3.956381 4.474873 4.028561 1.126083 0.000000 11 H 4.319111 4.918269 4.216365 1.123457 1.804625 12 C 2.197976 3.490050 3.968808 1.520546 2.171412 13 H 2.445273 4.216309 4.918254 2.163027 2.309867 14 H 2.619055 4.028593 4.474923 2.171433 3.032904 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.699619 1.123409 0.000000 14 H 2.309856 1.126132 1.804630 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 -0.117833 -1.408105 0.038170 2 6 0 -0.118022 1.408081 -0.038124 3 6 0 -1.272295 0.722335 -0.057957 4 6 0 -1.272216 -0.722485 0.057935 5 1 0 -0.096324 -2.505261 0.118132 6 1 0 -0.096653 2.505243 -0.118022 7 1 0 -2.245849 1.223133 -0.161938 8 1 0 -2.245727 -1.223384 0.161909 9 6 0 1.198856 -0.747802 -0.136743 10 1 0 1.536425 -0.933725 -1.194828 11 1 0 1.954162 -1.239598 0.533932 12 6 0 1.198780 0.747954 0.136706 13 1 0 1.953984 1.239835 -0.533941 14 1 0 1.536355 0.933896 1.194838 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488394 5.0364302 2.6556389 ********************************************************************** 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 -- -1.42071 -1.15738 -1.15729 -0.87772 -0.83007 Alpha occ. eigenvalues -- -0.63835 -0.61855 -0.56623 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46147 -0.43089 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08255 0.14003 0.14310 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 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 4.154907 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154906 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140041 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140045 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877235 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877239 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872734 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 C 0.000000 0.000000 4.129144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912190 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913749 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129143 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 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913742 0.000000 14 H 0.000000 0.912193 Mulliken charges: 1 1 C -0.154907 2 C -0.154906 3 C -0.140041 4 C -0.140045 5 H 0.122765 6 H 0.122761 7 H 0.127266 8 H 0.127268 9 C -0.129144 10 H 0.087810 11 H 0.086251 12 C -0.129143 13 H 0.086258 14 H 0.087807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032142 2 C -0.032145 3 C -0.012775 4 C -0.012777 9 C 0.044917 12 C 0.044922 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4315 Y= 0.0000 Z= 0.0000 Tot= 0.4315 N-N= 1.317323535085D+02 E-N=-2.214834184987D+02 KE=-2.018624848222D+01 1|1| IMPERIAL COLLEGE-CHWS-291|FOpt|RAM1|ZDO|C6H8|PN813|22-Oct-2015|0| |# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-3.8189887395,6.6457665624,-1.4153663158|C,-4.34975727 87,4.1721982732,-0.1758220437|C,-5.3505570145,5.0130580904,-0.48296996 53|C,-5.0820409204,6.2503244269,-1.1886678997|H,-3.5936565745,7.584504 5526,-1.9431951676|H,-4.5330476758,3.2251575548,0.3534455256|H,-6.3951 381655,4.7983918298,-0.2142944202|H,-5.9467405814,6.8406186388,-1.5252 373647|C,-2.6445256016,5.8768547959,-0.9361222774|H,-2.2262320538,6.41 52717721,-0.0399080589|H,-1.843515612,5.8909492946,-1.7237388098|C,-2. 9418365337,4.433058172,-0.5631367283|H,-2.2616510632,4.127539868,0.277 1336163|H,-2.6980876955,3.7643873285,-1.4358559706||Version=EM64W-G09R evD.01|State=1-A|HF=0.0277113|RMSD=2.096e-009|RMSF=1.205e-005|Dipole=0 .1664627,-0.0327524,0.005915|PG=C01 [X(C6H8)]||@ "A LITTLE BIT GOES A LONG WAY" R.S. MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 15:15:52 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.8189887395,6.6457665624,-1.4153663158 C,0,-4.3497572787,4.1721982732,-0.1758220437 C,0,-5.3505570145,5.0130580904,-0.4829699653 C,0,-5.0820409204,6.2503244269,-1.1886678997 H,0,-3.5936565745,7.5845045526,-1.9431951676 H,0,-4.5330476758,3.2251575548,0.3534455256 H,0,-6.3951381655,4.7983918298,-0.2142944202 H,0,-5.9467405814,6.8406186388,-1.5252373647 C,0,-2.6445256016,5.8768547959,-0.9361222774 H,0,-2.2262320538,6.4152717721,-0.0399080589 H,0,-1.843515612,5.8909492946,-1.7237388098 C,0,-2.9418365337,4.433058172,-0.5631367283 H,0,-2.2616510632,4.127539868,0.2771336163 H,0,-2.6980876955,3.7643873285,-1.4358559706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3428 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.1003 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4833 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.1003 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.4833 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4495 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0997 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0997 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1235 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5205 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(4,1,5) 121.6604 calculate D2E/DX2 analytically ! ! A2 A(4,1,9) 122.5176 calculate D2E/DX2 analytically ! ! A3 A(5,1,9) 115.7919 calculate D2E/DX2 analytically ! ! A4 A(3,2,6) 121.6601 calculate D2E/DX2 analytically ! ! A5 A(3,2,12) 122.5193 calculate D2E/DX2 analytically ! ! A6 A(6,2,12) 115.7908 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 120.52 calculate D2E/DX2 analytically ! ! A8 A(2,3,7) 121.9941 calculate D2E/DX2 analytically ! ! A9 A(4,3,7) 117.4859 calculate D2E/DX2 analytically ! ! A10 A(1,4,3) 120.5195 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 121.9952 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 117.4854 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 107.6618 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 109.3609 calculate D2E/DX2 analytically ! ! A15 A(1,9,12) 114.6227 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6851 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.3541 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.8621 calculate D2E/DX2 analytically ! ! A19 A(2,12,9) 114.6214 calculate D2E/DX2 analytically ! ! A20 A(2,12,13) 109.3631 calculate D2E/DX2 analytically ! ! A21 A(2,12,14) 107.6603 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 108.8636 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.3529 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6855 calculate D2E/DX2 analytically ! ! D1 D(5,1,4,3) -179.5951 calculate D2E/DX2 analytically ! ! D2 D(5,1,4,8) 0.4505 calculate D2E/DX2 analytically ! ! D3 D(9,1,4,3) -1.6713 calculate D2E/DX2 analytically ! ! D4 D(9,1,4,8) 178.3743 calculate D2E/DX2 analytically ! ! D5 D(4,1,9,10) -103.8804 calculate D2E/DX2 analytically ! ! D6 D(4,1,9,11) 140.572 calculate D2E/DX2 analytically ! ! D7 D(4,1,9,12) 18.025 calculate D2E/DX2 analytically ! ! D8 D(5,1,9,10) 74.1569 calculate D2E/DX2 analytically ! ! D9 D(5,1,9,11) -41.3906 calculate D2E/DX2 analytically ! ! D10 D(5,1,9,12) -163.9377 calculate D2E/DX2 analytically ! ! D11 D(6,2,3,4) -179.5911 calculate D2E/DX2 analytically ! ! D12 D(6,2,3,7) 0.4512 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,4) -1.6638 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,7) 178.3785 calculate D2E/DX2 analytically ! ! D15 D(3,2,12,9) 18.0176 calculate D2E/DX2 analytically ! ! D16 D(3,2,12,13) 140.5674 calculate D2E/DX2 analytically ! ! D17 D(3,2,12,14) -103.8843 calculate D2E/DX2 analytically ! ! D18 D(6,2,12,9) -163.9417 calculate D2E/DX2 analytically ! ! D19 D(6,2,12,13) -41.3919 calculate D2E/DX2 analytically ! ! D20 D(6,2,12,14) 74.1564 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,1) -7.3914 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,8) 172.565 calculate D2E/DX2 analytically ! ! D23 D(7,3,4,1) 172.5681 calculate D2E/DX2 analytically ! ! D24 D(7,3,4,8) -7.4754 calculate D2E/DX2 analytically ! ! D25 D(1,9,12,2) -24.9034 calculate D2E/DX2 analytically ! ! D26 D(1,9,12,13) -147.723 calculate D2E/DX2 analytically ! ! D27 D(1,9,12,14) 96.0717 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,2) 96.0754 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) -26.7442 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) -142.9495 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,2) -147.7199 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) 89.4606 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) -26.7448 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 -3.818989 6.645767 -1.415366 2 6 0 -4.349757 4.172198 -0.175822 3 6 0 -5.350557 5.013058 -0.482970 4 6 0 -5.082041 6.250324 -1.188668 5 1 0 -3.593657 7.584505 -1.943195 6 1 0 -4.533048 3.225158 0.353446 7 1 0 -6.395138 4.798392 -0.214294 8 1 0 -5.946741 6.840619 -1.525237 9 6 0 -2.644526 5.876855 -0.936122 10 1 0 -2.226232 6.415272 -0.039908 11 1 0 -1.843516 5.890949 -1.723739 12 6 0 -2.941837 4.433058 -0.563137 13 1 0 -2.261651 4.127540 0.277134 14 1 0 -2.698088 3.764387 -1.435856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.817219 0.000000 3 C 2.425036 1.342753 0.000000 4 C 1.342783 2.425016 1.449461 0.000000 5 H 1.100276 3.916520 3.439665 2.136501 0.000000 6 H 3.916522 1.100275 2.136469 3.439643 5.016066 7 H 3.389972 2.139435 1.099735 2.186718 4.312751 8 H 2.139478 3.389948 2.186718 1.099742 2.503010 9 C 1.483329 2.528186 2.876473 2.478859 2.197979 10 H 2.117047 3.091797 3.453102 3.082613 2.619056 11 H 2.137133 3.410484 3.822243 3.302044 2.445257 12 C 2.528195 1.483341 2.478863 2.876495 3.501577 13 H 3.410472 2.137136 3.302005 3.822223 4.319109 14 H 3.091793 2.117075 3.082655 3.453146 3.956353 6 7 8 9 10 6 H 0.000000 7 H 2.502953 0.000000 8 H 4.312718 2.467858 0.000000 9 C 3.501571 3.968780 3.490060 0.000000 10 H 3.956381 4.474873 4.028561 1.126083 0.000000 11 H 4.319111 4.918269 4.216365 1.123457 1.804625 12 C 2.197976 3.490050 3.968808 1.520546 2.171412 13 H 2.445273 4.216309 4.918254 2.163027 2.309867 14 H 2.619055 4.028593 4.474923 2.171433 3.032904 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.699619 1.123409 0.000000 14 H 2.309856 1.126132 1.804630 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 -0.117833 -1.408105 0.038170 2 6 0 -0.118022 1.408081 -0.038124 3 6 0 -1.272295 0.722335 -0.057957 4 6 0 -1.272216 -0.722485 0.057935 5 1 0 -0.096324 -2.505261 0.118132 6 1 0 -0.096653 2.505243 -0.118022 7 1 0 -2.245849 1.223133 -0.161938 8 1 0 -2.245727 -1.223384 0.161909 9 6 0 1.198856 -0.747802 -0.136743 10 1 0 1.536425 -0.933725 -1.194828 11 1 0 1.954162 -1.239598 0.533932 12 6 0 1.198780 0.747954 0.136706 13 1 0 1.953984 1.239835 -0.533941 14 1 0 1.536355 0.933896 1.194838 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488394 5.0364302 2.6556389 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 131.7323535085 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: "\\icnas4.cc.ic.ac.uk\pn813\Desktop\Gaussian\Diels-Alder\cyclo.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) = 0.277112958343E-01 A.U. after 2 cycles NFock= 1 Conv=0.22D-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=3.31D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.05D-05 Max=3.20D-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=3.87D-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 -- -1.42071 -1.15738 -1.15729 -0.87772 -0.83007 Alpha occ. eigenvalues -- -0.63835 -0.61855 -0.56623 -0.54908 -0.51335 Alpha occ. eigenvalues -- -0.49094 -0.46147 -0.43089 -0.41918 -0.41668 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.01680 0.08255 0.14003 0.14310 0.14805 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 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 4.154907 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154906 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140041 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.140045 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877235 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877239 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872734 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 C 0.000000 0.000000 4.129144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912190 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913749 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129143 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 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913742 0.000000 14 H 0.000000 0.912193 Mulliken charges: 1 1 C -0.154907 2 C -0.154906 3 C -0.140041 4 C -0.140045 5 H 0.122765 6 H 0.122761 7 H 0.127266 8 H 0.127268 9 C -0.129144 10 H 0.087810 11 H 0.086251 12 C -0.129143 13 H 0.086258 14 H 0.087807 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032142 2 C -0.032145 3 C -0.012775 4 C -0.012777 9 C 0.044917 12 C 0.044922 APT charges: 1 1 C -0.110679 2 C -0.110679 3 C -0.120932 4 C -0.120937 5 H 0.102471 6 H 0.102465 7 H 0.109502 8 H 0.109505 9 C -0.043828 10 H 0.029933 11 H 0.033533 12 C -0.043823 13 H 0.033541 14 H 0.029927 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.008208 2 C -0.008213 3 C -0.011430 4 C -0.011433 9 C 0.019637 12 C 0.019646 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4315 Y= 0.0000 Z= 0.0000 Tot= 0.4315 N-N= 1.317323535085D+02 E-N=-2.214834184986D+02 KE=-2.018624848230D+01 Exact polarizability: 64.545 -0.001 62.620 0.002 -0.270 23.766 Approx polarizability: 48.624 0.000 41.919 0.001 -0.526 15.856 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 --- -1.3477 -0.2413 -0.0318 0.1026 0.8565 3.4004 Low frequencies --- 99.7321 276.8249 457.5709 Diagonal vibrational polarizability: 0.4733472 0.4365318 4.4732416 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 -- 99.7320 276.8249 457.5709 Red. masses -- 1.6775 2.0821 1.9359 Frc consts -- 0.0098 0.0940 0.2388 IR Inten -- 0.0711 0.0868 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 0.00 0.00 0.18 0.01 0.01 0.12 2 6 -0.01 0.00 0.06 0.00 0.00 0.18 0.01 -0.01 -0.12 3 6 -0.01 0.00 0.08 0.01 -0.01 -0.12 -0.01 0.01 0.17 4 6 -0.01 0.00 -0.08 -0.01 -0.01 -0.12 -0.01 -0.01 -0.17 5 1 -0.03 -0.01 -0.17 0.03 0.03 0.49 0.02 0.01 0.19 6 1 -0.03 0.01 0.17 -0.03 0.03 0.49 0.02 -0.01 -0.19 7 1 -0.02 0.02 0.21 0.02 0.00 -0.18 -0.03 0.06 0.57 8 1 -0.02 -0.02 -0.21 -0.02 0.00 -0.18 -0.03 -0.06 -0.57 9 6 0.02 -0.03 0.14 -0.03 0.00 -0.05 0.00 0.00 0.00 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 6 0.02 0.03 -0.14 0.03 0.00 -0.05 0.00 0.00 0.00 13 1 -0.15 -0.07 -0.41 -0.14 0.00 -0.25 0.14 -0.01 0.16 14 1 0.28 0.23 -0.26 0.28 0.03 -0.14 -0.21 -0.03 0.07 4 5 6 A A A Frequencies -- 544.8952 601.0858 721.6059 Red. masses -- 3.6926 5.9212 1.2073 Frc consts -- 0.6460 1.2605 0.3704 IR Inten -- 4.0233 0.1194 56.9800 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 0.03 0.01 0.37 -0.01 -0.03 0.01 -0.02 2 6 -0.11 0.05 0.03 0.01 -0.37 0.01 0.03 0.01 -0.02 3 6 -0.15 0.14 -0.02 -0.22 -0.02 0.00 0.05 -0.04 -0.03 4 6 0.15 0.14 -0.02 -0.22 0.02 0.00 -0.05 -0.04 -0.03 5 1 -0.08 0.06 0.26 0.06 0.36 0.12 0.07 0.04 0.40 6 1 0.08 0.06 0.26 0.06 -0.36 -0.12 -0.07 0.04 0.40 7 1 -0.20 0.05 0.11 -0.08 0.22 -0.05 0.04 0.02 0.34 8 1 0.20 0.05 0.11 -0.08 -0.22 0.05 -0.04 0.02 0.34 9 6 0.18 -0.17 -0.05 0.19 0.04 -0.03 -0.02 0.03 -0.04 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 6 -0.18 -0.17 -0.05 0.19 -0.04 0.03 0.02 0.03 -0.04 13 1 -0.12 -0.04 0.11 0.06 0.15 0.02 0.21 0.10 0.24 14 1 -0.35 -0.30 0.04 0.20 0.01 0.02 -0.25 -0.13 0.09 7 8 9 A A A Frequencies -- 828.3620 836.2150 967.6321 Red. masses -- 1.3562 1.2378 1.3777 Frc consts -- 0.5483 0.5100 0.7600 IR Inten -- 31.2623 0.2159 0.2254 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.06 0.00 0.02 0.05 -0.01 -0.01 -0.10 2 6 0.00 0.04 0.06 0.00 -0.02 -0.05 0.01 -0.01 -0.10 3 6 0.04 -0.03 0.05 -0.01 -0.01 -0.07 0.00 0.01 0.08 4 6 -0.04 -0.03 0.05 -0.01 0.01 0.07 0.00 0.01 0.08 5 1 0.03 0.02 -0.16 -0.05 -0.03 -0.62 0.02 0.04 0.50 6 1 -0.03 0.02 -0.16 -0.05 0.03 0.62 -0.02 0.04 0.50 7 1 0.08 -0.07 -0.49 -0.02 0.02 0.16 0.02 -0.04 -0.42 8 1 -0.08 -0.07 -0.49 -0.02 -0.02 -0.16 -0.02 -0.04 -0.42 9 6 0.01 0.00 -0.08 0.01 0.00 0.05 0.01 -0.01 0.02 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 6 -0.01 0.00 -0.08 0.01 0.00 -0.05 -0.01 -0.01 0.02 13 1 0.11 0.16 0.19 0.14 0.00 0.11 0.00 -0.11 -0.06 14 1 -0.18 -0.31 0.05 -0.20 0.00 0.03 -0.02 0.19 -0.02 10 11 12 A A A Frequencies -- 973.4453 982.6676 1042.3420 Red. masses -- 4.2510 1.5342 2.1883 Frc consts -- 2.3733 0.8728 1.4008 IR Inten -- 0.9542 0.1611 0.1095 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.23 -0.02 0.00 0.00 -0.03 0.07 0.07 0.07 2 6 0.00 0.23 -0.02 0.00 0.00 0.03 0.07 -0.07 -0.07 3 6 0.21 -0.12 0.00 0.01 -0.01 -0.14 0.03 0.02 0.04 4 6 -0.21 -0.12 0.00 0.01 0.01 0.14 0.03 -0.02 -0.04 5 1 0.08 0.21 -0.04 0.04 0.02 0.15 0.38 0.05 -0.25 6 1 -0.08 0.21 -0.04 0.04 -0.02 -0.15 0.38 -0.05 0.25 7 1 0.17 -0.12 0.17 -0.04 0.04 0.63 0.10 0.11 -0.10 8 1 -0.17 -0.12 0.17 -0.04 -0.04 -0.63 0.10 -0.11 0.10 9 6 0.16 -0.10 0.04 -0.02 0.02 -0.05 -0.13 0.13 -0.06 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 -0.26 -0.14 0.00 0.09 -0.26 0.24 0.22 12 6 -0.16 -0.10 0.04 -0.02 -0.02 0.05 -0.13 -0.13 0.06 13 1 -0.28 -0.27 -0.26 -0.14 0.00 -0.09 -0.26 -0.24 -0.22 14 1 0.01 0.07 -0.06 0.17 -0.01 -0.02 0.15 -0.03 -0.05 13 14 15 A A A Frequencies -- 1076.3296 1098.9495 1156.3997 Red. masses -- 1.9319 1.5015 2.2752 Frc consts -- 1.3186 1.0684 1.7926 IR Inten -- 1.0169 1.8382 0.0456 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.12 -0.04 -0.09 0.00 0.02 0.12 -0.02 2 6 -0.03 0.03 -0.12 0.04 -0.09 0.00 0.02 -0.12 0.02 3 6 0.00 -0.02 0.04 0.05 0.01 0.01 0.12 -0.14 0.02 4 6 0.00 0.02 -0.04 -0.05 0.01 0.01 0.12 0.14 -0.02 5 1 -0.30 -0.06 -0.25 -0.11 -0.08 0.02 -0.56 0.12 0.06 6 1 -0.30 0.06 0.25 0.11 -0.08 0.02 -0.56 -0.12 -0.06 7 1 -0.06 -0.14 -0.03 0.24 0.38 -0.01 0.07 -0.24 0.01 8 1 -0.06 0.14 0.03 -0.24 0.38 -0.01 0.07 0.24 -0.01 9 6 0.05 -0.07 -0.14 0.10 0.02 -0.01 -0.07 0.01 0.02 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 6 0.05 0.07 0.14 -0.10 0.02 -0.01 -0.07 -0.01 -0.02 13 1 -0.25 0.22 -0.10 -0.32 0.35 -0.04 -0.11 -0.02 -0.05 14 1 0.39 0.05 -0.01 -0.15 0.11 0.00 -0.19 0.05 0.02 16 17 18 A A A Frequencies -- 1172.0890 1180.9890 1202.9501 Red. masses -- 1.1389 1.1525 1.0642 Frc consts -- 0.9219 0.9471 0.9073 IR Inten -- 3.2827 0.6168 0.0068 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.00 0.01 0.01 0.02 0.00 0.00 2 6 0.00 0.01 -0.06 0.00 -0.01 -0.01 0.02 0.00 0.00 3 6 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.02 0.00 4 6 0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.02 0.00 5 1 0.06 0.02 0.10 0.12 0.01 0.00 -0.21 -0.01 0.01 6 1 -0.06 0.02 0.10 0.12 -0.01 0.00 -0.21 0.01 -0.01 7 1 -0.04 -0.06 0.03 -0.03 -0.09 0.01 0.30 0.59 -0.02 8 1 0.04 -0.06 0.03 -0.03 0.09 -0.01 0.30 -0.59 0.02 9 6 -0.01 0.00 0.04 -0.01 0.02 0.08 -0.02 -0.04 0.00 10 1 -0.34 -0.47 0.01 0.04 0.44 0.01 -0.02 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 6 0.01 0.00 0.04 -0.01 -0.02 -0.08 -0.02 0.04 0.00 13 1 -0.22 0.30 -0.01 -0.23 0.47 0.05 -0.08 0.11 0.00 14 1 0.34 -0.47 0.01 0.04 -0.44 -0.01 -0.02 -0.04 0.01 19 20 21 A A A Frequencies -- 1222.9897 1246.3790 1345.3114 Red. masses -- 1.0260 1.0786 1.2898 Frc consts -- 0.9042 0.9872 1.3754 IR Inten -- 0.1505 0.4634 0.1220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 2 6 0.02 0.01 0.00 0.00 0.02 -0.01 0.07 -0.02 0.01 3 6 0.01 -0.01 0.00 -0.02 0.00 0.00 0.03 0.06 -0.01 4 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.06 -0.01 5 1 -0.58 0.00 0.04 -0.26 -0.02 0.01 0.39 -0.01 -0.03 6 1 0.58 0.00 0.04 -0.26 0.02 -0.01 -0.39 -0.01 -0.03 7 1 -0.15 -0.33 0.02 -0.01 0.01 0.00 -0.20 -0.38 0.02 8 1 0.15 -0.33 0.02 -0.01 -0.01 0.00 0.20 -0.38 0.02 9 6 0.00 0.01 -0.01 0.00 0.04 0.02 -0.02 -0.04 0.00 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 6 0.00 0.01 -0.01 0.00 -0.04 -0.02 0.02 -0.04 0.00 13 1 -0.06 0.15 0.02 0.23 -0.31 0.03 -0.18 0.21 -0.04 14 1 -0.04 0.08 0.00 0.30 -0.43 -0.05 -0.19 0.18 0.03 22 23 24 A A A Frequencies -- 1383.2875 1389.6947 1427.8341 Red. masses -- 1.1226 1.1473 2.8352 Frc consts -- 1.2657 1.3055 3.4055 IR Inten -- 0.2484 2.7020 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.07 0.00 2 6 0.00 -0.01 0.00 0.01 0.01 0.00 0.01 0.07 0.00 3 6 -0.01 0.00 0.00 -0.01 0.03 0.00 -0.02 0.07 -0.01 4 6 0.01 0.00 0.00 -0.01 -0.03 0.00 -0.02 -0.07 0.01 5 1 -0.05 -0.01 0.01 -0.08 -0.02 0.01 -0.44 -0.07 0.04 6 1 0.05 -0.01 0.01 -0.08 0.02 -0.01 -0.44 0.07 -0.04 7 1 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.05 0.02 -0.01 8 1 0.00 0.00 0.00 -0.04 0.01 0.00 -0.05 -0.02 0.01 9 6 -0.05 0.05 0.02 0.07 0.00 -0.02 0.07 0.26 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 6 0.05 0.05 0.02 0.07 0.00 0.02 0.07 -0.26 -0.01 13 1 -0.20 -0.21 -0.41 -0.23 -0.18 -0.42 -0.13 0.25 0.10 14 1 -0.37 -0.27 0.18 -0.37 -0.25 0.18 -0.08 0.34 -0.05 25 26 27 A A A Frequencies -- 1456.6153 1494.9974 1844.9931 Red. masses -- 2.4874 4.2678 9.7804 Frc consts -- 3.1095 5.6200 19.6153 IR Inten -- 2.4434 0.9895 2.5577 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.01 0.21 0.07 -0.02 0.40 -0.17 -0.02 2 6 0.09 -0.09 0.01 0.21 -0.07 0.02 0.39 0.17 0.02 3 6 0.04 0.06 0.00 -0.03 0.27 -0.02 -0.31 -0.34 0.01 4 6 -0.04 0.06 0.00 -0.03 -0.27 0.02 -0.31 0.34 -0.01 5 1 0.07 -0.07 0.01 -0.41 0.03 0.03 -0.01 -0.18 0.02 6 1 -0.07 -0.07 0.01 -0.41 -0.03 -0.03 -0.01 0.18 -0.02 7 1 -0.12 -0.27 0.02 -0.30 -0.29 0.02 -0.18 -0.01 -0.01 8 1 0.12 -0.27 0.02 -0.30 0.29 -0.02 -0.18 0.01 0.01 9 6 0.18 0.12 -0.01 -0.12 -0.10 0.01 -0.06 -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 -0.11 -0.11 0.04 12 6 -0.18 0.12 -0.01 -0.12 0.10 -0.01 -0.05 0.01 -0.01 13 1 0.21 -0.41 0.01 -0.02 0.07 0.07 -0.10 0.11 -0.04 14 1 0.20 -0.27 -0.04 0.02 0.03 -0.03 -0.07 0.06 0.03 28 29 30 A A A Frequencies -- 1856.2221 2984.7862 3006.7627 Red. masses -- 9.0681 1.0848 1.0932 Frc consts -- 18.4089 5.6943 5.8232 IR Inten -- 2.8583 0.0003 2.4682 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.41 -0.16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.35 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.21 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.08 -0.19 0.03 0.00 0.01 0.00 0.00 -0.01 0.00 6 1 0.08 -0.19 0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 0.09 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.08 -0.26 0.03 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.07 -0.01 0.00 -0.01 0.01 -0.06 0.01 -0.01 0.06 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 6 0.07 -0.01 0.01 -0.01 -0.01 0.06 -0.01 -0.01 0.06 13 1 0.08 -0.05 0.05 0.29 0.18 -0.23 0.30 0.20 -0.24 14 1 0.05 -0.03 -0.02 -0.19 -0.10 -0.54 -0.18 -0.10 -0.52 31 32 33 A A A Frequencies -- 3074.7971 3075.8870 3178.4887 Red. masses -- 1.0482 1.0512 1.0759 Frc consts -- 5.8387 5.8596 6.4042 IR Inten -- 2.9406 0.8784 30.1601 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 5 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.59 -0.04 6 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.59 -0.04 7 1 0.01 0.00 0.00 0.01 0.00 0.00 0.34 -0.17 0.04 8 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.34 -0.17 0.04 9 6 -0.04 0.02 0.00 0.03 -0.03 -0.01 0.00 0.00 0.00 10 1 0.11 -0.06 -0.41 -0.11 0.06 0.40 0.00 0.00 0.00 11 1 0.39 -0.25 0.37 -0.35 0.23 -0.33 -0.01 0.00 0.00 12 6 -0.04 -0.02 0.00 -0.04 -0.03 -0.01 0.00 0.00 0.00 13 1 0.36 0.24 -0.34 0.38 0.25 -0.36 0.01 0.00 0.00 14 1 0.10 0.05 0.38 0.12 0.06 0.43 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3179.7728 3189.5013 3198.1348 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4031 6.4798 6.5580 IR Inten -- 22.5423 20.1875 27.4043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 2 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 3 6 0.02 -0.01 0.00 -0.04 0.02 0.00 -0.05 0.02 0.00 4 6 0.02 0.01 0.00 0.04 0.02 0.00 -0.05 -0.02 0.00 5 1 -0.01 0.62 -0.05 0.01 -0.38 0.03 -0.01 0.31 -0.02 6 1 -0.01 -0.63 0.05 -0.01 -0.38 0.03 -0.01 -0.31 0.02 7 1 -0.28 0.15 -0.03 0.53 -0.27 0.06 0.56 -0.29 0.06 8 1 -0.28 -0.14 0.03 -0.53 -0.27 0.06 0.56 0.29 -0.06 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 350.51418 358.33738 679.58832 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 -0.00088 Z 0.00000 0.00088 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24711 0.24171 0.12745 Rotational constants (GHZ): 5.14884 5.03643 2.65564 Zero-point vibrational energy 327636.5 (Joules/Mol) 78.30700 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.49 398.29 658.34 783.98 864.83 (Kelvin) 1038.23 1191.83 1203.13 1392.20 1400.57 1413.84 1499.70 1548.60 1581.14 1663.80 1686.37 1699.18 1730.77 1759.61 1793.26 1935.60 1990.24 1999.46 2054.33 2095.74 2150.97 2654.53 2670.69 4294.44 4326.06 4423.94 4425.51 4573.13 4574.98 4588.98 4601.40 Zero-point correction= 0.124790 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096121 Sum of electronic and zero-point Energies= 0.152501 Sum of electronic and thermal Energies= 0.157725 Sum of electronic and thermal Enthalpies= 0.158669 Sum of electronic and thermal Free Energies= 0.123832 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 73.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.948 Vibrational 79.808 13.207 8.318 Vibration 1 0.604 1.949 3.460 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 0.613213D-44 -44.212389 -101.802788 Total V=0 0.153804D+14 13.186969 30.364118 Vib (Bot) 0.208230D-56 -56.681457 -130.513878 Vib (Bot) 1 0.205790D+01 0.313424 0.721685 Vib (Bot) 2 0.695683D+00 -0.157588 -0.362861 Vib (Bot) 3 0.372465D+00 -0.428914 -0.987611 Vib (Bot) 4 0.289414D+00 -0.538480 -1.239896 Vib (Bot) 5 0.248139D+00 -0.605304 -1.393765 Vib (V=0) 0.522277D+01 0.717901 1.653028 Vib (V=0) 1 0.261777D+01 0.417931 0.962323 Vib (V=0) 2 0.135672D+01 0.132491 0.305073 Vib (V=0) 3 0.112348D+01 0.050566 0.116433 Vib (V=0) 4 0.107772D+01 0.032506 0.074848 Vib (V=0) 5 0.105819D+01 0.024563 0.056557 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.104585D+06 5.019468 11.557753 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016133 -0.000011634 -0.000002109 2 6 0.000031069 -0.000007993 0.000016916 3 6 -0.000014407 0.000006374 -0.000009904 4 6 0.000015397 0.000014436 -0.000002711 5 1 0.000001364 0.000002912 0.000003452 6 1 0.000000860 -0.000005569 -0.000002384 7 1 -0.000006641 0.000004817 0.000009002 8 1 -0.000000899 -0.000003668 -0.000008989 9 6 0.000011929 -0.000002173 -0.000007319 10 1 0.000005828 -0.000006000 0.000002239 11 1 -0.000016860 0.000004036 0.000009627 12 6 -0.000011409 -0.000010696 -0.000037956 13 1 -0.000002387 -0.000004275 0.000009406 14 1 0.000002290 0.000019434 0.000020732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037956 RMS 0.000012048 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027110 RMS 0.000006521 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 0.03876 0.03981 0.04101 Eigenvalues --- 0.04376 0.08615 0.08799 0.08939 0.10582 Eigenvalues --- 0.11124 0.11386 0.11610 0.11655 0.17004 Eigenvalues --- 0.17825 0.18753 0.31560 0.31682 0.32066 Eigenvalues --- 0.33177 0.35415 0.35656 0.36377 0.36815 Eigenvalues --- 0.40679 0.44334 0.46921 0.50523 0.72849 Eigenvalues --- 0.79641 Angle between quadratic step and forces= 68.82 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020035 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53749 -0.00002 0.00000 -0.00002 -0.00002 2.53747 R2 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R3 2.80308 0.00000 0.00000 0.00001 0.00001 2.80309 R4 2.53744 0.00003 0.00000 0.00003 0.00003 2.53747 R5 2.07922 0.00000 0.00000 0.00001 0.00001 2.07922 R6 2.80311 -0.00001 0.00000 -0.00001 -0.00001 2.80309 R7 2.73909 0.00001 0.00000 0.00002 0.00002 2.73911 R8 2.07820 0.00001 0.00000 0.00001 0.00001 2.07821 R9 2.07821 0.00000 0.00000 0.00000 0.00000 2.07821 R10 2.12799 0.00000 0.00000 -0.00001 -0.00001 2.12798 R11 2.12303 -0.00002 0.00000 -0.00005 -0.00005 2.12297 R12 2.87342 -0.00001 0.00000 0.00000 0.00000 2.87341 R13 2.12294 0.00001 0.00000 0.00004 0.00004 2.12297 R14 2.12808 -0.00003 0.00000 -0.00010 -0.00010 2.12798 A1 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A2 2.13834 0.00000 0.00000 0.00000 0.00000 2.13834 A3 2.02095 0.00000 0.00000 -0.00001 -0.00001 2.02094 A4 2.12337 0.00000 0.00000 0.00002 0.00002 2.12339 A5 2.13836 0.00000 0.00000 -0.00003 -0.00003 2.13834 A6 2.02093 0.00000 0.00000 0.00001 0.00001 2.02094 A7 2.10347 0.00000 0.00000 -0.00002 -0.00002 2.10345 A8 2.12920 0.00000 0.00000 0.00003 0.00003 2.12923 A9 2.05052 0.00000 0.00000 -0.00001 -0.00001 2.05051 A10 2.10346 0.00000 0.00000 -0.00002 -0.00002 2.10345 A11 2.12922 0.00000 0.00000 0.00001 0.00001 2.12923 A12 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A13 1.87905 0.00001 0.00000 0.00012 0.00012 1.87918 A14 1.90871 -0.00001 0.00000 -0.00009 -0.00009 1.90862 A15 2.00054 0.00000 0.00000 -0.00005 -0.00005 2.00049 A16 1.86201 0.00000 0.00000 0.00001 0.00001 1.86201 A17 1.90859 -0.00001 0.00000 -0.00003 -0.00003 1.90856 A18 1.90000 0.00000 0.00000 0.00004 0.00004 1.90004 A19 2.00052 0.00000 0.00000 -0.00003 -0.00003 2.00049 A20 1.90875 -0.00001 0.00000 -0.00012 -0.00012 1.90862 A21 1.87903 0.00001 0.00000 0.00015 0.00015 1.87918 A22 1.90003 0.00000 0.00000 0.00001 0.00001 1.90004 A23 1.90857 0.00000 0.00000 -0.00001 -0.00001 1.90856 A24 1.86201 0.00000 0.00000 0.00000 0.00000 1.86201 D1 -3.13453 0.00000 0.00000 0.00021 0.00021 -3.13432 D2 0.00786 0.00001 0.00000 0.00033 0.00033 0.00819 D3 -0.02917 0.00000 0.00000 0.00023 0.00023 -0.02894 D4 3.11322 0.00000 0.00000 0.00035 0.00035 3.11357 D5 -1.81305 0.00000 0.00000 0.00009 0.00009 -1.81297 D6 2.45345 0.00000 0.00000 0.00006 0.00006 2.45350 D7 0.31460 0.00000 0.00000 0.00011 0.00011 0.31471 D8 1.29428 0.00000 0.00000 0.00011 0.00011 1.29439 D9 -0.72240 0.00000 0.00000 0.00008 0.00008 -0.72233 D10 -2.86125 0.00000 0.00000 0.00013 0.00013 -2.86112 D11 -3.13446 0.00000 0.00000 0.00014 0.00014 -3.13432 D12 0.00787 0.00001 0.00000 0.00031 0.00031 0.00819 D13 -0.02904 0.00000 0.00000 0.00010 0.00010 -0.02894 D14 3.11329 0.00000 0.00000 0.00027 0.00027 3.11357 D15 0.31447 0.00000 0.00000 0.00024 0.00024 0.31471 D16 2.45336 0.00000 0.00000 0.00014 0.00014 2.45350 D17 -1.81312 0.00000 0.00000 0.00016 0.00016 -1.81297 D18 -2.86132 0.00000 0.00000 0.00020 0.00020 -2.86112 D19 -0.72243 0.00000 0.00000 0.00010 0.00010 -0.72233 D20 1.29427 0.00000 0.00000 0.00012 0.00012 1.29439 D21 -0.12900 0.00000 0.00000 -0.00035 -0.00035 -0.12935 D22 3.01183 0.00000 0.00000 -0.00046 -0.00046 3.01137 D23 3.01188 0.00000 0.00000 -0.00051 -0.00051 3.01137 D24 -0.13047 -0.00001 0.00000 -0.00063 -0.00063 -0.13110 D25 -0.43465 -0.00001 0.00000 -0.00033 -0.00033 -0.43498 D26 -2.57825 0.00000 0.00000 -0.00016 -0.00016 -2.57841 D27 1.67677 0.00000 0.00000 -0.00016 -0.00016 1.67660 D28 1.67683 0.00000 0.00000 -0.00023 -0.00023 1.67660 D29 -0.46677 0.00001 0.00000 -0.00005 -0.00005 -0.46683 D30 -2.49494 0.00001 0.00000 -0.00006 -0.00006 -2.49500 D31 -2.57820 0.00000 0.00000 -0.00022 -0.00022 -2.57841 D32 1.56138 0.00000 0.00000 -0.00004 -0.00004 1.56134 D33 -0.46678 0.00000 0.00000 -0.00004 -0.00004 -0.46683 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000859 0.001800 YES RMS Displacement 0.000200 0.001200 YES Predicted change in Energy=-1.435942D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1003 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,6) 1.1003 -DE/DX = 0.0 ! ! R6 R(2,12) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4495 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0997 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0997 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1235 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.6604 -DE/DX = 0.0 ! ! A2 A(4,1,9) 122.5176 -DE/DX = 0.0 ! ! A3 A(5,1,9) 115.7919 -DE/DX = 0.0 ! ! A4 A(3,2,6) 121.6601 -DE/DX = 0.0 ! ! A5 A(3,2,12) 122.5193 -DE/DX = 0.0 ! ! A6 A(6,2,12) 115.7908 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.52 -DE/DX = 0.0 ! ! A8 A(2,3,7) 121.9941 -DE/DX = 0.0 ! ! A9 A(4,3,7) 117.4859 -DE/DX = 0.0 ! ! A10 A(1,4,3) 120.5195 -DE/DX = 0.0 ! ! A11 A(1,4,8) 121.9952 -DE/DX = 0.0 ! ! A12 A(3,4,8) 117.4854 -DE/DX = 0.0 ! ! A13 A(1,9,10) 107.6618 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.3609 -DE/DX = 0.0 ! ! A15 A(1,9,12) 114.6227 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6851 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3541 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8621 -DE/DX = 0.0 ! ! A19 A(2,12,9) 114.6214 -DE/DX = 0.0 ! ! A20 A(2,12,13) 109.3631 -DE/DX = 0.0 ! ! A21 A(2,12,14) 107.6603 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8636 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3529 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6855 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -179.5951 -DE/DX = 0.0 ! ! D2 D(5,1,4,8) 0.4505 -DE/DX = 0.0 ! ! D3 D(9,1,4,3) -1.6713 -DE/DX = 0.0 ! ! D4 D(9,1,4,8) 178.3743 -DE/DX = 0.0 ! ! D5 D(4,1,9,10) -103.8804 -DE/DX = 0.0 ! ! D6 D(4,1,9,11) 140.572 -DE/DX = 0.0 ! ! D7 D(4,1,9,12) 18.025 -DE/DX = 0.0 ! ! D8 D(5,1,9,10) 74.1569 -DE/DX = 0.0 ! ! D9 D(5,1,9,11) -41.3906 -DE/DX = 0.0 ! ! D10 D(5,1,9,12) -163.9377 -DE/DX = 0.0 ! ! D11 D(6,2,3,4) -179.5911 -DE/DX = 0.0 ! ! D12 D(6,2,3,7) 0.4512 -DE/DX = 0.0 ! ! D13 D(12,2,3,4) -1.6638 -DE/DX = 0.0 ! ! D14 D(12,2,3,7) 178.3785 -DE/DX = 0.0 ! ! D15 D(3,2,12,9) 18.0176 -DE/DX = 0.0 ! ! D16 D(3,2,12,13) 140.5674 -DE/DX = 0.0 ! ! D17 D(3,2,12,14) -103.8843 -DE/DX = 0.0 ! ! D18 D(6,2,12,9) -163.9417 -DE/DX = 0.0 ! ! D19 D(6,2,12,13) -41.3919 -DE/DX = 0.0 ! ! D20 D(6,2,12,14) 74.1564 -DE/DX = 0.0 ! ! D21 D(2,3,4,1) -7.3914 -DE/DX = 0.0 ! ! D22 D(2,3,4,8) 172.565 -DE/DX = 0.0 ! ! D23 D(7,3,4,1) 172.5681 -DE/DX = 0.0 ! ! D24 D(7,3,4,8) -7.4754 -DE/DX = 0.0 ! ! D25 D(1,9,12,2) -24.9034 -DE/DX = 0.0 ! ! D26 D(1,9,12,13) -147.723 -DE/DX = 0.0 ! ! D27 D(1,9,12,14) 96.0717 -DE/DX = 0.0 ! ! D28 D(10,9,12,2) 96.0754 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) -26.7442 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) -142.9495 -DE/DX = 0.0 ! ! D31 D(11,9,12,2) -147.7199 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 89.4606 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -26.7448 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RAM1|ZDO|C6H8|PN813|22-Oct-2015|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Title Card Required||0,1|C,-3.8189887395,6.6457665624,-1.4153663158|C,-4.349 7572787,4.1721982732,-0.1758220437|C,-5.3505570145,5.0130580904,-0.482 9699653|C,-5.0820409204,6.2503244269,-1.1886678997|H,-3.5936565745,7.5 845045526,-1.9431951676|H,-4.5330476758,3.2251575548,0.3534455256|H,-6 .3951381655,4.7983918298,-0.2142944202|H,-5.9467405814,6.8406186388,-1 .5252373647|C,-2.6445256016,5.8768547959,-0.9361222774|H,-2.2262320538 ,6.4152717721,-0.0399080589|H,-1.843515612,5.8909492946,-1.7237388098| C,-2.9418365337,4.433058172,-0.5631367283|H,-2.2616510632,4.127539868, 0.2771336163|H,-2.6980876955,3.7643873285,-1.4358559706||Version=EM64W 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MULLIKEN AS QUOTED BY K. RUEDENBERG Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 22 15:15:58 2015.