Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4224. 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 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\ 1.chk Default route: MaxDisk=10GB --------------------------- # opt am1 geom=connectivity --------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.68301 0.4902 0. C -0.28785 0.4902 0. C 0.40969 1.69795 0. C -0.28796 2.90646 -0.0012 C -1.68279 2.90638 -0.00168 C -2.38039 1.69817 -0.00068 H -1.9992 -0.05794 -0.86283 H 0.02831 -0.05749 0.86313 H 1.50937 1.69803 0.00063 H 0.26224 3.8586 -0.00126 H -2.23291 3.85866 -0.00263 H -3.47999 1.69836 -0.00086 H 0.02831 -0.05749 -0.86313 H -1.9992 -0.05697 0.86344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,14) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.3947 estimate D2E/DX2 ! ! R6 R(2,8) 1.07 estimate D2E/DX2 ! ! R7 R(2,13) 1.07 estimate D2E/DX2 ! ! R8 R(3,4) 1.3954 estimate D2E/DX2 ! ! R9 R(3,9) 1.0997 estimate D2E/DX2 ! ! R10 R(4,5) 1.3948 estimate D2E/DX2 ! ! R11 R(4,10) 1.0997 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 107.1881 estimate D2E/DX2 ! ! A3 A(2,1,14) 107.1881 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.1881 estimate D2E/DX2 ! ! A5 A(6,1,14) 107.1881 estimate D2E/DX2 ! ! A6 A(7,1,14) 107.5433 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A8 A(1,2,8) 107.1857 estimate D2E/DX2 ! ! A9 A(1,2,13) 107.1857 estimate D2E/DX2 ! ! A10 A(3,2,8) 107.1857 estimate D2E/DX2 ! ! A11 A(3,2,13) 107.1857 estimate D2E/DX2 ! ! A12 A(8,2,13) 107.5417 estimate D2E/DX2 ! ! A13 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A14 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A15 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A17 A(3,4,10) 119.9811 estimate D2E/DX2 ! ! A18 A(5,4,10) 120.0249 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.984 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 122.4291 estimate D2E/DX2 ! ! D3 D(6,1,2,13) -122.3644 estimate D2E/DX2 ! ! D4 D(7,1,2,3) 122.427 estimate D2E/DX2 ! ! D5 D(7,1,2,8) -115.1763 estimate D2E/DX2 ! ! D6 D(7,1,2,13) 0.0302 estimate D2E/DX2 ! ! D7 D(14,1,2,3) -122.3623 estimate D2E/DX2 ! ! D8 D(14,1,2,8) 0.0345 estimate D2E/DX2 ! ! D9 D(14,1,2,13) 115.241 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D11 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D12 D(7,1,6,5) -122.3797 estimate D2E/DX2 ! ! D13 D(7,1,6,12) 57.5946 estimate D2E/DX2 ! ! D14 D(14,1,6,5) 122.4095 estimate D2E/DX2 ! ! D15 D(14,1,6,12) -57.6162 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D17 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D18 D(8,2,3,4) -122.4536 estimate D2E/DX2 ! ! D19 D(8,2,3,9) 57.5651 estimate D2E/DX2 ! ! D20 D(13,2,3,4) 122.3399 estimate D2E/DX2 ! ! D21 D(13,2,3,9) -57.6414 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D23 D(2,3,4,10) -179.9964 estimate D2E/DX2 ! ! D24 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D25 D(9,3,4,10) -0.0151 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -179.9563 estimate D2E/DX2 ! ! D29 D(10,4,5,11) 0.0311 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0007 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 -1.683007 0.490196 0.000000 2 6 0 -0.287847 0.490196 0.000000 3 6 0 0.409691 1.697947 0.000000 4 6 0 -0.287963 2.906456 -0.001199 5 6 0 -1.682788 2.906378 -0.001678 6 6 0 -2.380389 1.698172 -0.000682 7 1 0 -1.999201 -0.057940 -0.862826 8 1 0 0.028306 -0.057491 0.863126 9 1 0 1.509371 1.698027 0.000634 10 1 0 0.262237 3.858599 -0.001258 11 1 0 -2.232910 3.858659 -0.002631 12 1 0 -3.479993 1.698355 -0.000862 13 1 0 0.028306 -0.057491 -0.863126 14 1 0 -1.999201 -0.056965 0.863444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.070000 1.993403 3.103284 3.529643 3.103042 8 H 1.993374 1.070000 1.992989 3.103557 3.529908 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.889745 3.413024 2.165678 1.099680 2.165606 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 1.993374 1.070000 1.992989 3.102890 3.529087 14 H 1.070000 1.993403 3.102905 3.529562 3.103217 6 7 8 9 10 6 C 0.000000 7 H 1.993119 0.000000 8 H 3.103277 2.662648 0.000000 9 H 3.889760 4.017346 2.453425 0.000000 10 H 3.413344 4.603877 4.017169 2.494678 0.000000 11 H 2.165516 4.016752 4.604222 4.321228 2.495147 12 H 1.099604 2.453629 4.017167 4.989364 4.320988 13 H 3.102897 2.027507 1.726252 2.453871 4.016628 14 H 1.993119 1.726270 2.027507 4.016780 4.603635 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.603236 4.016796 0.000000 14 H 4.017066 2.453755 2.663049 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.146185 -0.698335 -0.000069 2 6 0 -1.147051 0.696825 0.000269 3 6 0 0.060266 1.395113 -0.000262 4 6 0 1.269209 0.698209 0.000067 5 6 0 1.269997 -0.696615 0.000209 6 6 0 0.062224 -1.394966 -0.000256 7 1 0 -1.693624 -1.015078 0.862997 8 1 0 -1.695435 1.012846 -0.862463 9 1 0 0.059663 2.494793 -0.000630 10 1 0 2.221010 1.249001 -0.000292 11 1 0 2.222620 -1.246146 0.000476 12 1 0 0.063090 -2.494570 -0.000343 13 1 0 -1.694434 1.012429 0.863788 14 1 0 -1.693650 -1.014660 -0.863273 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4407882 5.3308731 2.7816559 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 133.9728752519 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) = 0.815947815179E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.48774 -1.19542 -1.16998 -0.87562 -0.85087 Alpha occ. eigenvalues -- -0.65135 -0.61419 -0.60135 -0.56324 -0.51297 Alpha occ. eigenvalues -- -0.50309 -0.46334 -0.43088 -0.42570 -0.41648 Alpha occ. eigenvalues -- -0.30337 Alpha virt. eigenvalues -- 0.00387 0.07981 0.14367 0.14370 0.14763 Alpha virt. eigenvalues -- 0.16030 0.16111 0.17680 0.17961 0.18744 Alpha virt. eigenvalues -- 0.18835 0.18912 0.20071 0.21531 0.21658 Alpha virt. eigenvalues -- 0.22496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.119377 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.119387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.158548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.144339 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.144287 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.158546 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.916123 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.916135 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.872160 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.873316 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873337 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872181 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.916124 0.000000 14 H 0.000000 0.916140 Mulliken charges: 1 1 C -0.119377 2 C -0.119387 3 C -0.158548 4 C -0.144339 5 C -0.144287 6 C -0.158546 7 H 0.083877 8 H 0.083865 9 H 0.127840 10 H 0.126684 11 H 0.126663 12 H 0.127819 13 H 0.083876 14 H 0.083860 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.048360 2 C 0.048354 3 C -0.030708 4 C -0.017655 5 C -0.017624 6 C -0.030727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5172 Y= -0.0001 Z= 0.0001 Tot= 0.5172 N-N= 1.339728752519D+02 E-N=-2.252539402555D+02 KE=-2.039748028884D+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 -0.075067565 -0.038189126 0.000047456 2 6 0.075012038 -0.038299403 0.000020144 3 6 0.015650669 0.132641959 -0.000083083 4 6 0.072401384 -0.036322720 0.000091484 5 6 -0.072253242 -0.036010918 0.000026611 6 6 -0.015690825 0.132277092 -0.000135157 7 1 -0.022234033 -0.028909697 -0.038386859 8 1 0.022230859 -0.028903106 0.038409269 9 1 0.000115493 -0.000329566 0.000003326 10 1 -0.000580825 0.000091860 -0.000012808 11 1 0.000594650 0.000058969 0.000003346 12 1 -0.000178705 -0.000341243 0.000009138 13 1 0.022235906 -0.028896397 -0.038413872 14 1 -0.022235805 -0.028867705 0.038421006 ------------------------------------------------------------------- Cartesian Forces: Max 0.132641959 RMS 0.041993948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.150920096 RMS 0.030043929 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 --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04371 0.04618 0.06580 Eigenvalues --- 0.06792 0.11023 0.11027 0.11067 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33709 0.33718 0.33718 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42148 0.42220 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.17796344D-01 EMin= 2.15236862D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.642 Iteration 1 RMS(Cart)= 0.05653018 RMS(Int)= 0.00069556 Iteration 2 RMS(Cart)= 0.00090260 RMS(Int)= 0.00023826 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00023826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.15092 0.00000 0.17299 0.17340 2.80987 R2 2.63584 0.09880 0.00000 0.11213 0.11232 2.74816 R3 2.02201 0.05233 0.00000 0.06854 0.06854 2.09055 R4 2.02201 0.05234 0.00000 0.06854 0.06854 2.09055 R5 2.63562 0.09894 0.00000 0.11223 0.11243 2.74805 R6 2.02201 0.05235 0.00000 0.06855 0.06855 2.09056 R7 2.02201 0.05235 0.00000 0.06856 0.06856 2.09056 R8 2.63697 -0.03920 0.00000 -0.04655 -0.04677 2.59021 R9 2.07809 0.00012 0.00000 0.00016 0.00016 2.07826 R10 2.63584 0.05615 0.00000 0.05527 0.05486 2.69070 R11 2.07809 -0.00021 0.00000 -0.00030 -0.00030 2.07780 R12 2.63643 -0.03890 0.00000 -0.04618 -0.04639 2.59003 R13 2.07825 -0.00025 0.00000 -0.00035 -0.00035 2.07790 R14 2.07795 0.00018 0.00000 0.00025 0.00025 2.07820 A1 2.09437 -0.03127 0.00000 -0.04094 -0.04015 2.05422 A2 1.87078 0.01333 0.00000 0.02398 0.02369 1.89447 A3 1.87078 0.01335 0.00000 0.02400 0.02371 1.89450 A4 1.87078 0.00672 0.00000 0.00450 0.00455 1.87534 A5 1.87078 0.00672 0.00000 0.00451 0.00456 1.87534 A6 1.87699 -0.00784 0.00000 -0.01555 -0.01580 1.86119 A7 2.09455 -0.03127 0.00000 -0.04096 -0.04018 2.05437 A8 1.87074 0.01334 0.00000 0.02400 0.02371 1.89445 A9 1.87074 0.01334 0.00000 0.02398 0.02369 1.89444 A10 1.87074 0.00673 0.00000 0.00453 0.00458 1.87533 A11 1.87074 0.00672 0.00000 0.00450 0.00455 1.87530 A12 1.87696 -0.00784 0.00000 -0.01555 -0.01580 1.86116 A13 2.09429 0.01159 0.00000 0.02142 0.02133 2.11563 A14 2.09462 -0.00614 0.00000 -0.01150 -0.01146 2.08316 A15 2.09427 -0.00545 0.00000 -0.00992 -0.00988 2.08440 A16 2.09429 0.01971 0.00000 0.01959 0.01889 2.11318 A17 2.09407 -0.00929 0.00000 -0.00848 -0.00813 2.08594 A18 2.09483 -0.01043 0.00000 -0.01111 -0.01076 2.08407 A19 2.09448 0.01968 0.00000 0.01954 0.01884 2.11332 A20 2.09459 -0.01041 0.00000 -0.01108 -0.01073 2.08386 A21 2.09411 -0.00928 0.00000 -0.00846 -0.00812 2.08600 A22 2.09440 0.01155 0.00000 0.02135 0.02126 2.11565 A23 2.09453 -0.00613 0.00000 -0.01149 -0.01145 2.08309 A24 2.09426 -0.00542 0.00000 -0.00985 -0.00981 2.08445 D1 0.00056 -0.00001 0.00000 -0.00001 -0.00001 0.00056 D2 2.13679 -0.00197 0.00000 -0.00270 -0.00283 2.13396 D3 -2.13566 0.00198 0.00000 0.00274 0.00287 -2.13279 D4 2.13675 -0.00199 0.00000 -0.00274 -0.00287 2.13388 D5 -2.01021 -0.00395 0.00000 -0.00543 -0.00570 -2.01591 D6 0.00053 0.00000 0.00000 0.00000 0.00000 0.00053 D7 -2.13562 0.00197 0.00000 0.00270 0.00283 -2.13279 D8 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D9 2.01133 0.00396 0.00000 0.00544 0.00571 2.01705 D10 0.00026 -0.00002 0.00000 -0.00006 -0.00006 0.00020 D11 3.14140 -0.00001 0.00000 0.00000 0.00000 3.14140 D12 -2.13593 -0.00126 0.00000 -0.00682 -0.00694 -2.14287 D13 1.00521 -0.00125 0.00000 -0.00676 -0.00689 0.99833 D14 2.13645 0.00124 0.00000 0.00674 0.00687 2.14332 D15 -1.00559 0.00125 0.00000 0.00680 0.00692 -0.99867 D16 -0.00099 0.00002 0.00000 0.00005 0.00005 -0.00095 D17 3.14093 0.00001 0.00000 0.00002 0.00002 3.14094 D18 -2.13722 -0.00124 0.00000 -0.00675 -0.00687 -2.14409 D19 1.00470 -0.00125 0.00000 -0.00678 -0.00690 0.99780 D20 2.13523 0.00125 0.00000 0.00680 0.00692 2.14216 D21 -1.00603 0.00125 0.00000 0.00677 0.00690 -0.99914 D22 0.00060 0.00000 0.00000 -0.00003 -0.00003 0.00057 D23 -3.14153 0.00001 0.00000 0.00001 0.00001 -3.14152 D24 -3.14132 0.00001 0.00000 0.00000 0.00000 -3.14132 D25 -0.00026 0.00001 0.00000 0.00004 0.00004 -0.00022 D26 0.00023 0.00001 0.00000 0.00001 0.00001 0.00024 D27 -3.14158 0.00000 0.00000 0.00001 0.00001 -3.14157 D28 -3.14083 0.00000 0.00000 -0.00003 -0.00003 -3.14086 D29 0.00054 0.00000 0.00000 -0.00003 -0.00003 0.00051 D30 -0.00066 0.00000 0.00000 0.00003 0.00003 -0.00062 D31 3.14138 -0.00001 0.00000 -0.00002 -0.00002 3.14136 D32 3.14116 0.00001 0.00000 0.00003 0.00003 3.14119 D33 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.150920 0.000450 NO RMS Force 0.030044 0.000300 NO Maximum Displacement 0.154143 0.001800 NO RMS Displacement 0.056454 0.001200 NO Predicted change in Energy=-5.664216D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.728902 0.452536 0.000022 2 6 0 -0.241983 0.452553 0.000014 3 6 0 0.434130 1.740024 -0.000031 4 6 0 -0.273407 2.913971 -0.001174 5 6 0 -1.697263 2.913944 -0.001670 6 6 0 -2.404876 1.740149 -0.000734 7 1 0 -2.080755 -0.107354 -0.886857 8 1 0 0.109860 -0.106856 0.887212 9 1 0 1.533440 1.771694 0.000585 10 1 0 0.266472 3.871823 -0.001249 11 1 0 -2.237011 3.871932 -0.002612 12 1 0 -3.504156 1.771881 -0.000927 13 1 0 0.109837 -0.106872 -0.887183 14 1 0 -2.080770 -0.106327 0.887546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486919 0.000000 3 C 2.517208 1.454205 0.000000 4 C 2.859568 2.461620 1.370679 0.000000 5 C 2.461611 2.859421 2.433296 1.423856 0.000000 6 C 1.454266 2.517144 2.839006 2.433314 1.370587 7 H 1.106270 2.116865 3.244058 3.630337 3.171571 8 H 2.116854 1.106278 2.074444 3.171990 3.630569 9 H 3.518957 2.211846 1.099766 2.137638 3.426687 10 H 3.958920 3.456869 2.138382 1.099523 2.184900 11 H 3.456942 3.958825 3.417606 2.184818 1.099577 12 H 2.211831 3.518863 3.938415 3.426676 2.137561 13 H 2.116845 1.106279 2.074423 3.171337 3.629748 14 H 1.106271 2.116883 3.243690 3.630232 3.171721 6 7 8 9 10 6 C 0.000000 7 H 2.074497 0.000000 8 H 3.244037 2.818885 0.000000 9 H 3.938443 4.169026 2.518261 0.000000 10 H 3.417621 4.704001 4.079679 2.452704 0.000000 11 H 2.138382 4.079340 4.704290 4.315937 2.503483 12 H 1.099737 2.518425 4.168879 5.037596 4.315946 13 H 3.243619 2.190592 1.774395 2.518687 4.079145 14 H 2.074502 1.774403 2.190630 4.168474 4.703741 11 12 13 14 11 H 0.000000 12 H 2.452728 0.000000 13 H 4.703301 4.168465 0.000000 14 H 4.079624 2.518546 2.819295 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.187656 -0.742449 -0.000093 2 6 0 -1.186300 0.744470 0.000267 3 6 0 0.101781 1.419423 -0.000257 4 6 0 1.275090 0.710828 0.000055 5 6 0 1.273780 -0.713028 0.000214 6 6 0 0.099348 -1.419582 -0.000226 7 1 0 -1.747361 -1.094006 0.887021 8 1 0 -1.745893 1.097027 -0.886530 9 1 0 0.134440 2.518704 -0.000630 10 1 0 2.233428 1.249844 -0.000285 11 1 0 2.231281 -1.253638 0.000486 12 1 0 0.130089 -2.518890 -0.000310 13 1 0 -1.744904 1.096584 0.887865 14 1 0 -1.747338 -1.093602 -0.887382 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1703722 5.1295771 2.6609893 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 132.1607729163 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000005 0.000761 Ang= 0.09 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) = 0.346887586435E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-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 -0.016655199 -0.008585266 0.000026580 2 6 0.016648722 -0.008652203 0.000014479 3 6 -0.012425129 0.052703543 -0.000059518 4 6 0.034098455 -0.023396613 0.000061716 5 6 -0.034057148 -0.023251488 0.000023828 6 6 0.012410428 0.052568868 -0.000077650 7 1 -0.006106651 -0.009223058 -0.012072384 8 1 0.006103709 -0.009219400 0.012076657 9 1 -0.000549206 -0.003803824 0.000003866 10 1 -0.002014364 0.001558645 -0.000012582 11 1 0.002017623 0.001528303 0.000002201 12 1 0.000526812 -0.003800858 0.000009263 13 1 0.006107833 -0.009216810 -0.012079275 14 1 -0.006105884 -0.009209839 0.012082819 ------------------------------------------------------------------- Cartesian Forces: Max 0.052703543 RMS 0.016240883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031165788 RMS 0.008858748 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= -4.69D-02 DEPred=-5.66D-02 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0219D-01 Trust test= 8.28D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04490 0.04720 0.06572 Eigenvalues --- 0.06811 0.10771 0.10804 0.10866 0.13041 Eigenvalues --- 0.15934 0.16000 0.16000 0.16000 0.21860 Eigenvalues --- 0.22000 0.22049 0.33708 0.33716 0.33718 Eigenvalues --- 0.33725 0.37230 0.37230 0.37230 0.37842 Eigenvalues --- 0.42283 0.42920 0.45082 0.46451 0.46476 Eigenvalues --- 0.67137 RFO step: Lambda=-5.02149583D-03 EMin= 2.15236208D-02 Quartic linear search produced a step of 0.47831. Iteration 1 RMS(Cart)= 0.02620521 RMS(Int)= 0.00041619 Iteration 2 RMS(Cart)= 0.00046947 RMS(Int)= 0.00025134 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00025134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80987 0.03117 0.08294 -0.02417 0.05925 2.86912 R2 2.74816 0.02500 0.05372 -0.00149 0.05244 2.80061 R3 2.09055 0.01629 0.03278 0.01216 0.04494 2.13549 R4 2.09055 0.01629 0.03278 0.01216 0.04494 2.13549 R5 2.74805 0.02505 0.05377 -0.00145 0.05253 2.80058 R6 2.09056 0.01629 0.03279 0.01215 0.04494 2.13550 R7 2.09056 0.01629 0.03279 0.01216 0.04495 2.13551 R8 2.59021 -0.02658 -0.02237 -0.05217 -0.07478 2.51543 R9 2.07826 -0.00066 0.00008 -0.00297 -0.00289 2.07537 R10 2.69070 0.01680 0.02624 0.00619 0.03196 2.72265 R11 2.07780 0.00037 -0.00014 0.00182 0.00168 2.07947 R12 2.59003 -0.02648 -0.02219 -0.05207 -0.07450 2.51553 R13 2.07790 0.00034 -0.00017 0.00174 0.00157 2.07947 R14 2.07820 -0.00064 0.00012 -0.00294 -0.00282 2.07538 A1 2.05422 -0.01043 -0.01920 -0.01660 -0.03491 2.01931 A2 1.89447 0.00339 0.01133 -0.00146 0.00966 1.90413 A3 1.89450 0.00340 0.01134 -0.00140 0.00974 1.90423 A4 1.87534 0.00321 0.00218 0.01123 0.01330 1.88864 A5 1.87534 0.00321 0.00218 0.01130 0.01338 1.88872 A6 1.86119 -0.00229 -0.00756 -0.00187 -0.00961 1.85158 A7 2.05437 -0.01045 -0.01922 -0.01672 -0.03504 2.01933 A8 1.89445 0.00340 0.01134 -0.00138 0.00975 1.90420 A9 1.89444 0.00340 0.01133 -0.00141 0.00971 1.90415 A10 1.87533 0.00322 0.00219 0.01132 0.01341 1.88874 A11 1.87530 0.00322 0.00218 0.01127 0.01334 1.88864 A12 1.86116 -0.00230 -0.00756 -0.00186 -0.00961 1.85155 A13 2.11563 0.00724 0.01020 0.02998 0.04008 2.15570 A14 2.08316 -0.00756 -0.00548 -0.04956 -0.05499 2.02817 A15 2.08440 0.00031 -0.00472 0.01958 0.01491 2.09931 A16 2.11318 0.00322 0.00903 -0.01324 -0.00500 2.10818 A17 2.08594 0.00101 -0.00389 0.02896 0.02547 2.11141 A18 2.08407 -0.00423 -0.00515 -0.01572 -0.02047 2.06360 A19 2.11332 0.00319 0.00901 -0.01335 -0.00513 2.10819 A20 2.08386 -0.00420 -0.00513 -0.01556 -0.02030 2.06357 A21 2.08600 0.00101 -0.00388 0.02891 0.02543 2.11143 A22 2.11565 0.00723 0.01017 0.02994 0.04001 2.15566 A23 2.08309 -0.00755 -0.00548 -0.04950 -0.05492 2.02817 A24 2.08445 0.00032 -0.00469 0.01955 0.01491 2.09936 D1 0.00056 0.00000 0.00000 0.00005 0.00004 0.00060 D2 2.13396 -0.00045 -0.00135 0.00194 0.00055 2.13450 D3 -2.13279 0.00045 0.00137 -0.00175 -0.00034 -2.13313 D4 2.13388 -0.00045 -0.00138 0.00184 0.00043 2.13431 D5 -2.01591 -0.00090 -0.00273 0.00374 0.00093 -2.01497 D6 0.00053 0.00000 0.00000 0.00005 0.00005 0.00058 D7 -2.13279 0.00045 0.00136 -0.00189 -0.00050 -2.13329 D8 0.00061 0.00000 0.00000 0.00000 0.00001 0.00062 D9 2.01705 0.00090 0.00273 -0.00369 -0.00088 2.01617 D10 0.00020 -0.00001 -0.00003 -0.00037 -0.00040 -0.00019 D11 3.14140 0.00000 0.00000 0.00006 0.00006 3.14146 D12 -2.14287 0.00023 -0.00332 0.00411 0.00076 -2.14211 D13 0.99833 0.00024 -0.00329 0.00455 0.00121 0.99954 D14 2.14332 -0.00025 0.00328 -0.00472 -0.00139 2.14192 D15 -0.99867 -0.00024 0.00331 -0.00428 -0.00094 -0.99961 D16 -0.00095 0.00001 0.00002 0.00029 0.00031 -0.00063 D17 3.14094 0.00000 0.00001 0.00002 0.00003 3.14097 D18 -2.14409 0.00025 -0.00329 0.00468 0.00136 -2.14273 D19 0.99780 0.00024 -0.00330 0.00441 0.00108 0.99887 D20 2.14216 -0.00024 0.00331 -0.00418 -0.00084 2.14132 D21 -0.99914 -0.00024 0.00330 -0.00446 -0.00112 -1.00026 D22 0.00057 0.00000 -0.00001 -0.00035 -0.00037 0.00020 D23 -3.14152 0.00000 0.00001 0.00002 0.00002 -3.14150 D24 -3.14132 0.00000 0.00000 -0.00009 -0.00008 -3.14141 D25 -0.00022 0.00001 0.00002 0.00028 0.00031 0.00008 D26 0.00024 0.00000 0.00001 0.00003 0.00004 0.00028 D27 -3.14157 0.00000 0.00001 0.00011 0.00011 -3.14145 D28 -3.14086 -0.00001 -0.00001 -0.00035 -0.00036 -3.14122 D29 0.00051 -0.00001 -0.00001 -0.00027 -0.00028 0.00024 D30 -0.00062 0.00001 0.00002 0.00034 0.00036 -0.00027 D31 3.14136 0.00000 -0.00001 -0.00008 -0.00010 3.14126 D32 3.14119 0.00001 0.00002 0.00026 0.00028 3.14147 D33 -0.00001 0.00000 -0.00001 -0.00016 -0.00017 -0.00019 Item Value Threshold Converged? Maximum Force 0.031166 0.000450 NO RMS Force 0.008859 0.000300 NO Maximum Displacement 0.063715 0.001800 NO RMS Displacement 0.026143 0.001200 NO Predicted change in Energy=-5.881045D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.744566 0.438377 0.000048 2 6 0 -0.226294 0.438344 0.000036 3 6 0 0.416392 1.773741 -0.000167 4 6 0 -0.264936 2.917259 -0.001034 5 6 0 -1.705703 2.917323 -0.001600 6 6 0 -2.387178 1.773825 -0.000949 7 1 0 -2.114337 -0.132150 -0.902609 8 1 0 0.143527 -0.131555 0.903076 9 1 0 1.514586 1.783435 0.000433 10 1 0 0.255706 3.886709 -0.001243 11 1 0 -2.226228 3.886834 -0.002447 12 1 0 -3.485381 1.783578 -0.001074 13 1 0 0.143458 -0.131680 -0.902959 14 1 0 -2.114429 -0.130941 0.903431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518272 0.000000 3 C 2.540263 1.482002 0.000000 4 C 2.886895 2.479217 1.331106 0.000000 5 C 2.479251 2.886865 2.410616 1.440767 0.000000 6 C 1.482017 2.540262 2.803570 2.410674 1.331163 7 H 1.130053 2.169087 3.294148 3.678589 3.205945 8 H 2.169142 1.130059 2.126136 3.206170 3.678824 9 H 3.525799 2.199985 1.098237 2.110038 3.414084 10 H 3.986488 3.481889 2.119070 1.100410 2.187883 11 H 3.481934 3.986455 3.383579 2.187863 1.100409 12 H 2.200001 3.525805 3.901785 3.414161 2.110126 13 H 2.169106 1.130064 2.126066 3.205665 3.678079 14 H 1.130054 2.169162 3.293836 3.678343 3.205940 6 7 8 9 10 6 C 0.000000 7 H 2.126070 0.000000 8 H 3.294267 2.891098 0.000000 9 H 3.901776 4.201670 2.522252 0.000000 10 H 3.383654 4.751925 4.120294 2.451233 0.000000 11 H 2.119130 4.120078 4.752174 4.291618 2.481934 12 H 1.098246 2.522408 4.201689 4.999967 4.291723 13 H 3.293735 2.257795 1.806036 2.522653 4.119848 14 H 2.126130 1.806041 2.257956 4.201190 4.751577 11 12 13 14 11 H 0.000000 12 H 2.451357 0.000000 13 H 4.751294 4.201200 0.000000 14 H 4.120149 2.522503 2.891557 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.206591 -0.758782 -0.000164 2 6 0 -1.206117 0.759491 0.000224 3 6 0 0.129494 1.401731 -0.000132 4 6 0 1.272785 0.720021 -0.000049 5 6 0 1.272368 -0.720746 0.000160 6 6 0 0.128643 -1.401839 -0.000045 7 1 0 -1.776756 -1.128586 0.902708 8 1 0 -1.776378 1.129725 -0.902418 9 1 0 0.139554 2.499922 -0.000466 10 1 0 2.242409 1.240340 -0.000232 11 1 0 2.241706 -1.241595 0.000356 12 1 0 0.138029 -2.500045 -0.000197 13 1 0 -1.775533 1.129209 0.903617 14 1 0 -1.776518 -1.128231 -0.903333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1795113 5.0384625 2.6417817 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 131.7755039552 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000007 -0.000285 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.286339643763E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004263433 -0.003380175 -0.000000160 2 6 0.004260905 -0.003401492 -0.000000118 3 6 0.007437319 -0.013329576 0.000014453 4 6 -0.000427348 0.014457632 -0.000010521 5 6 0.000378407 0.014397031 -0.000003927 6 6 -0.007391127 -0.013268036 0.000010389 7 1 0.000845271 0.001694331 0.002178451 8 1 -0.000851258 0.001701593 -0.002181937 9 1 0.002651700 -0.002596933 -0.000001076 10 1 -0.001322344 0.001461536 -0.000001926 11 1 0.001318265 0.001457306 0.000000035 12 1 -0.002640443 -0.002591164 -0.000004606 13 1 -0.000846468 0.001698552 0.002181368 14 1 0.000850554 0.001699396 -0.002180424 ------------------------------------------------------------------- Cartesian Forces: Max 0.014457632 RMS 0.004899606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018318351 RMS 0.003483402 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 1 2 3 DE= -6.05D-03 DEPred=-5.88D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-01 DXNew= 8.4853D-01 6.3562D-01 Trust test= 1.03D+00 RLast= 2.12D-01 DXMaxT set to 6.36D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02155 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04609 0.04809 0.06597 Eigenvalues --- 0.06849 0.10517 0.10557 0.10620 0.12848 Eigenvalues --- 0.14652 0.16000 0.16000 0.16001 0.21643 Eigenvalues --- 0.21998 0.22000 0.33655 0.33712 0.33721 Eigenvalues --- 0.33730 0.37230 0.37230 0.37230 0.37726 Eigenvalues --- 0.42188 0.43939 0.46448 0.46467 0.52466 Eigenvalues --- 0.58395 RFO step: Lambda=-1.30601233D-03 EMin= 2.15228117D-02 Quartic linear search produced a step of -0.14740. Iteration 1 RMS(Cart)= 0.01221420 RMS(Int)= 0.00007897 Iteration 2 RMS(Cart)= 0.00008109 RMS(Int)= 0.00002691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86912 0.00359 -0.00873 0.01874 0.00996 2.87908 R2 2.80061 0.00044 -0.00773 0.01168 0.00393 2.80453 R3 2.13549 -0.00287 -0.00662 0.00288 -0.00374 2.13175 R4 2.13549 -0.00288 -0.00662 0.00287 -0.00375 2.13174 R5 2.80058 0.00044 -0.00774 0.01171 0.00394 2.80452 R6 2.13550 -0.00288 -0.00662 0.00287 -0.00376 2.13174 R7 2.13551 -0.00288 -0.00663 0.00287 -0.00375 2.13176 R8 2.51543 0.01832 0.01102 0.01949 0.03054 2.54597 R9 2.07537 0.00263 0.00043 0.00615 0.00657 2.08194 R10 2.72265 0.00732 -0.00471 0.02178 0.01713 2.73978 R11 2.07947 0.00066 -0.00025 0.00202 0.00178 2.08125 R12 2.51553 0.01823 0.01098 0.01935 0.03036 2.54589 R13 2.07947 0.00066 -0.00023 0.00200 0.00177 2.08124 R14 2.07538 0.00262 0.00042 0.00613 0.00655 2.08193 A1 2.01931 0.00273 0.00515 -0.00104 0.00401 2.02332 A2 1.90413 -0.00064 -0.00142 0.00142 0.00002 1.90415 A3 1.90423 -0.00064 -0.00144 0.00142 0.00000 1.90423 A4 1.88864 -0.00102 -0.00196 -0.00034 -0.00228 1.88636 A5 1.88872 -0.00102 -0.00197 -0.00037 -0.00232 1.88640 A6 1.85158 0.00044 0.00142 -0.00116 0.00026 1.85184 A7 2.01933 0.00271 0.00517 -0.00110 0.00397 2.02330 A8 1.90420 -0.00064 -0.00144 0.00143 0.00001 1.90421 A9 1.90415 -0.00064 -0.00143 0.00145 0.00003 1.90418 A10 1.88874 -0.00102 -0.00198 -0.00034 -0.00230 1.88644 A11 1.88864 -0.00101 -0.00197 -0.00035 -0.00229 1.88635 A12 1.85155 0.00044 0.00142 -0.00114 0.00028 1.85183 A13 2.15570 -0.00080 -0.00591 0.00526 -0.00064 2.15506 A14 2.02817 -0.00232 0.00810 -0.02427 -0.01617 2.01201 A15 2.09931 0.00312 -0.00220 0.01901 0.01681 2.11612 A16 2.10818 -0.00193 0.00074 -0.00419 -0.00337 2.10481 A17 2.11141 0.00290 -0.00375 0.01709 0.01329 2.12470 A18 2.06360 -0.00097 0.00302 -0.01290 -0.00992 2.05367 A19 2.10819 -0.00193 0.00076 -0.00423 -0.00338 2.10481 A20 2.06357 -0.00096 0.00299 -0.01283 -0.00988 2.05369 A21 2.11143 0.00289 -0.00375 0.01705 0.01326 2.12469 A22 2.15566 -0.00078 -0.00590 0.00530 -0.00059 2.15507 A23 2.02817 -0.00232 0.00810 -0.02425 -0.01616 2.01201 A24 2.09936 0.00310 -0.00220 0.01895 0.01675 2.11610 D1 0.00060 0.00000 -0.00001 0.00000 -0.00001 0.00060 D2 2.13450 0.00009 -0.00008 -0.00011 -0.00019 2.13431 D3 -2.13313 -0.00009 0.00005 0.00011 0.00016 -2.13297 D4 2.13431 0.00009 -0.00006 -0.00007 -0.00014 2.13417 D5 -2.01497 0.00018 -0.00014 -0.00018 -0.00033 -2.01530 D6 0.00058 0.00000 -0.00001 0.00004 0.00003 0.00061 D7 -2.13329 -0.00009 0.00007 0.00011 0.00019 -2.13310 D8 0.00062 0.00000 0.00000 0.00000 0.00000 0.00062 D9 2.01617 -0.00018 0.00013 0.00022 0.00035 2.01652 D10 -0.00019 0.00000 0.00006 -0.00014 -0.00008 -0.00027 D11 3.14146 0.00000 -0.00001 -0.00006 -0.00006 3.14140 D12 -2.14211 -0.00027 -0.00011 -0.00101 -0.00112 -2.14323 D13 0.99954 -0.00027 -0.00018 -0.00093 -0.00111 0.99844 D14 2.14192 0.00026 0.00021 0.00071 0.00091 2.14284 D15 -0.99961 0.00026 0.00014 0.00079 0.00093 -0.99868 D16 -0.00063 0.00000 -0.00005 0.00010 0.00005 -0.00058 D17 3.14097 0.00000 0.00000 0.00007 0.00006 3.14103 D18 -2.14273 -0.00026 -0.00020 -0.00074 -0.00094 -2.14367 D19 0.99887 -0.00026 -0.00016 -0.00078 -0.00093 0.99794 D20 2.14132 0.00027 0.00012 0.00095 0.00107 2.14240 D21 -1.00026 0.00027 0.00017 0.00092 0.00108 -0.99918 D22 0.00020 0.00000 0.00005 -0.00007 -0.00002 0.00018 D23 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D24 -3.14141 0.00000 0.00001 -0.00004 -0.00003 -3.14143 D25 0.00008 0.00000 -0.00005 0.00005 0.00000 0.00008 D26 0.00028 0.00000 -0.00001 -0.00007 -0.00007 0.00021 D27 -3.14145 0.00000 -0.00002 0.00003 0.00001 -3.14144 D28 -3.14122 0.00000 0.00005 -0.00015 -0.00010 -3.14132 D29 0.00024 0.00000 0.00004 -0.00006 -0.00002 0.00022 D30 -0.00027 0.00000 -0.00005 0.00018 0.00012 -0.00014 D31 3.14126 0.00000 0.00001 0.00009 0.00011 3.14137 D32 3.14147 0.00000 -0.00004 0.00008 0.00004 3.14151 D33 -0.00019 0.00000 0.00003 -0.00001 0.00002 -0.00017 Item Value Threshold Converged? Maximum Force 0.018318 0.000450 NO RMS Force 0.003483 0.000300 NO Maximum Displacement 0.047505 0.001800 NO RMS Displacement 0.012204 0.001200 NO Predicted change in Energy=-8.425380D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.747188 0.436171 0.000041 2 6 0 -0.223647 0.436093 0.000041 3 6 0 0.425286 1.770787 -0.000179 4 6 0 -0.260425 2.930499 -0.001022 5 6 0 -1.710255 2.930549 -0.001553 6 6 0 -2.396023 1.770918 -0.000975 7 1 0 -2.116340 -0.133233 -0.901101 8 1 0 0.145513 -0.132626 0.901606 9 1 0 1.526931 1.758297 0.000379 10 1 0 0.250998 3.905905 -0.001263 11 1 0 -2.221622 3.905978 -0.002382 12 1 0 -3.497663 1.758512 -0.001157 13 1 0 0.145478 -0.132800 -0.901442 14 1 0 -2.116426 -0.131951 0.901949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523541 0.000000 3 C 2.549676 1.484089 0.000000 4 C 2.903814 2.494677 1.347269 0.000000 5 C 2.494652 2.903845 2.430142 1.449830 0.000000 6 C 1.484094 2.549701 2.821309 2.430104 1.347228 7 H 1.128074 2.172206 3.301033 3.693375 3.218828 8 H 2.172250 1.128070 2.124728 3.219046 3.693591 9 H 3.530987 2.193797 1.101715 2.137452 3.442899 10 H 4.003973 3.502125 2.142220 1.101349 2.190396 11 H 3.502092 4.003999 3.400760 2.190401 1.101343 12 H 2.193798 3.531002 3.922969 3.442857 2.137405 13 H 2.172230 1.128079 2.124667 3.218588 3.692919 14 H 1.128069 2.172263 3.300690 3.693061 3.218727 6 7 8 9 10 6 C 0.000000 7 H 2.124674 0.000000 8 H 3.301142 2.892358 0.000000 9 H 3.922974 4.202853 2.509205 0.000000 10 H 3.400719 4.767456 4.139568 2.498045 0.000000 11 H 2.142171 4.139324 4.767687 4.320207 2.472621 12 H 1.101710 2.509313 4.202870 5.024595 4.320157 13 H 3.300638 2.261819 1.803048 2.509569 4.139153 14 H 2.124702 1.803051 2.261940 4.202370 4.767051 11 12 13 14 11 H 0.000000 12 H 2.497977 0.000000 13 H 4.766885 4.202386 0.000000 14 H 4.139294 2.509436 2.892824 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210180 -0.762125 -0.000166 2 6 0 -1.210655 0.761416 0.000209 3 6 0 0.123870 1.410697 -0.000114 4 6 0 1.283761 0.725287 -0.000050 5 6 0 1.284189 -0.724543 0.000124 6 6 0 0.124735 -1.410612 -0.000013 7 1 0 -1.779014 -1.131647 0.901184 8 1 0 -1.779944 1.130650 -0.900966 9 1 0 0.111093 2.512338 -0.000394 10 1 0 2.259033 1.236964 -0.000197 11 1 0 2.259750 -1.235656 0.000314 12 1 0 0.112616 -2.512256 -0.000095 13 1 0 -1.779169 1.130171 0.902082 14 1 0 -1.778682 -1.131289 -0.901866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1290180 4.9848537 2.6136236 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 131.4103134056 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000297 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280912407011E-01 A.U. after 10 cycles NFock= 9 Conv=0.37D-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 -0.000172328 0.000716013 -0.000005703 2 6 0.000169085 0.000717979 -0.000003484 3 6 -0.004347747 0.004088392 0.000000417 4 6 0.001229220 -0.005945094 0.000003333 5 6 -0.001197133 -0.005906939 0.000004245 6 6 0.004325083 0.004039911 0.000002648 7 1 0.000813299 0.001130874 0.001205406 8 1 -0.000816449 0.001134330 -0.001204669 9 1 -0.000701401 -0.000034827 -0.000003721 10 1 -0.000779648 -0.001087707 0.000000265 11 1 0.000779994 -0.001080886 0.000002568 12 1 0.000695978 -0.000037930 -0.000004316 13 1 -0.000813983 0.001133257 0.001206289 14 1 0.000816030 0.001132627 -0.001203279 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945094 RMS 0.001970345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007836377 RMS 0.001606618 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 1 2 3 4 DE= -5.43D-04 DEPred=-8.43D-04 R= 6.44D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 1.0690D+00 1.9316D-01 Trust test= 6.44D-01 RLast= 6.44D-02 DXMaxT set to 6.36D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04597 0.04795 0.06590 Eigenvalues --- 0.06842 0.10551 0.10580 0.10660 0.12874 Eigenvalues --- 0.13794 0.16000 0.16000 0.16006 0.21805 Eigenvalues --- 0.22000 0.22002 0.33606 0.33713 0.33722 Eigenvalues --- 0.33892 0.37230 0.37230 0.37230 0.37906 Eigenvalues --- 0.42229 0.44174 0.46451 0.46459 0.55587 Eigenvalues --- 0.83309 RFO step: Lambda=-8.95551710D-05 EMin= 2.15224176D-02 Quartic linear search produced a step of -0.25966. Iteration 1 RMS(Cart)= 0.00364276 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87908 -0.00301 -0.00259 -0.00024 -0.00282 2.87625 R2 2.80453 -0.00336 -0.00102 -0.00357 -0.00459 2.79994 R3 2.13175 -0.00180 0.00097 -0.00472 -0.00375 2.12800 R4 2.13174 -0.00180 0.00097 -0.00473 -0.00375 2.12799 R5 2.80452 -0.00336 -0.00102 -0.00356 -0.00458 2.79994 R6 2.13174 -0.00180 0.00098 -0.00473 -0.00375 2.12799 R7 2.13176 -0.00180 0.00097 -0.00473 -0.00375 2.12801 R8 2.54597 -0.00784 -0.00793 -0.00116 -0.00910 2.53687 R9 2.08194 -0.00070 -0.00171 0.00061 -0.00109 2.08085 R10 2.73978 -0.00305 -0.00445 0.00010 -0.00435 2.73544 R11 2.08125 -0.00133 -0.00046 -0.00228 -0.00274 2.07851 R12 2.54589 -0.00778 -0.00788 -0.00112 -0.00900 2.53689 R13 2.08124 -0.00132 -0.00046 -0.00226 -0.00272 2.07851 R14 2.08193 -0.00070 -0.00170 0.00062 -0.00108 2.08085 A1 2.02332 -0.00038 -0.00104 0.00118 0.00014 2.02346 A2 1.90415 -0.00002 0.00000 -0.00045 -0.00046 1.90370 A3 1.90423 -0.00002 0.00000 -0.00047 -0.00047 1.90376 A4 1.88636 0.00013 0.00059 -0.00120 -0.00061 1.88575 A5 1.88640 0.00013 0.00060 -0.00123 -0.00063 1.88577 A6 1.85184 0.00021 -0.00007 0.00232 0.00226 1.85410 A7 2.02330 -0.00037 -0.00103 0.00120 0.00017 2.02347 A8 1.90421 -0.00002 0.00000 -0.00047 -0.00048 1.90374 A9 1.90418 -0.00002 -0.00001 -0.00046 -0.00046 1.90371 A10 1.88644 0.00013 0.00060 -0.00124 -0.00064 1.88580 A11 1.88635 0.00013 0.00060 -0.00122 -0.00063 1.88572 A12 1.85183 0.00021 -0.00007 0.00233 0.00226 1.85409 A13 2.15506 -0.00034 0.00017 -0.00204 -0.00187 2.15319 A14 2.01201 0.00013 0.00420 -0.00287 0.00133 2.01334 A15 2.11612 0.00021 -0.00436 0.00491 0.00054 2.11666 A16 2.10481 0.00072 0.00087 0.00085 0.00172 2.10653 A17 2.12470 -0.00017 -0.00345 0.00309 -0.00036 2.12434 A18 2.05367 -0.00055 0.00258 -0.00394 -0.00136 2.05231 A19 2.10481 0.00072 0.00088 0.00085 0.00172 2.10653 A20 2.05369 -0.00056 0.00256 -0.00395 -0.00138 2.05231 A21 2.12469 -0.00016 -0.00344 0.00310 -0.00034 2.12435 A22 2.15507 -0.00035 0.00015 -0.00204 -0.00188 2.15319 A23 2.01201 0.00013 0.00420 -0.00287 0.00132 2.01333 A24 2.11610 0.00022 -0.00435 0.00491 0.00056 2.11667 D1 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D2 2.13431 -0.00011 0.00005 -0.00115 -0.00110 2.13321 D3 -2.13297 0.00011 -0.00004 0.00112 0.00107 -2.13189 D4 2.13417 -0.00011 0.00004 -0.00110 -0.00107 2.13310 D5 -2.01530 -0.00022 0.00008 -0.00225 -0.00217 -2.01747 D6 0.00061 0.00000 -0.00001 0.00001 0.00001 0.00061 D7 -2.13310 0.00011 -0.00005 0.00116 0.00111 -2.13199 D8 0.00062 0.00000 0.00000 0.00001 0.00001 0.00063 D9 2.01652 0.00023 -0.00009 0.00228 0.00219 2.01871 D10 -0.00027 0.00000 0.00002 -0.00002 0.00000 -0.00027 D11 3.14140 0.00000 0.00002 -0.00005 -0.00004 3.14136 D12 -2.14323 0.00019 0.00029 0.00069 0.00098 -2.14226 D13 0.99844 0.00019 0.00029 0.00066 0.00094 0.99938 D14 2.14284 -0.00019 -0.00024 -0.00079 -0.00103 2.14181 D15 -0.99868 -0.00019 -0.00024 -0.00082 -0.00106 -0.99974 D16 -0.00058 0.00000 -0.00001 0.00001 0.00000 -0.00058 D17 3.14103 0.00000 -0.00002 0.00005 0.00003 3.14107 D18 -2.14367 0.00019 0.00024 0.00077 0.00101 -2.14266 D19 0.99794 0.00019 0.00024 0.00080 0.00104 0.99898 D20 2.14240 -0.00019 -0.00028 -0.00071 -0.00098 2.14141 D21 -0.99918 -0.00018 -0.00028 -0.00067 -0.00095 -1.00013 D22 0.00018 0.00000 0.00000 0.00000 0.00000 0.00018 D23 -3.14149 0.00000 0.00000 0.00000 0.00000 -3.14149 D24 -3.14143 0.00000 0.00001 -0.00004 -0.00003 -3.14146 D25 0.00008 0.00000 0.00000 -0.00004 -0.00004 0.00005 D26 0.00021 0.00000 0.00002 -0.00002 -0.00001 0.00020 D27 -3.14144 0.00000 0.00000 -0.00001 -0.00001 -3.14146 D28 -3.14132 0.00000 0.00003 -0.00003 0.00000 -3.14132 D29 0.00022 0.00000 0.00000 -0.00001 -0.00001 0.00021 D30 -0.00014 0.00000 -0.00003 0.00004 0.00001 -0.00014 D31 3.14137 0.00000 -0.00003 0.00007 0.00004 3.14141 D32 3.14151 0.00000 -0.00001 0.00002 0.00001 3.14152 D33 -0.00017 0.00000 -0.00001 0.00005 0.00005 -0.00012 Item Value Threshold Converged? Maximum Force 0.007836 0.000450 NO RMS Force 0.001607 0.000300 NO Maximum Displacement 0.011334 0.001800 NO RMS Displacement 0.003643 0.001200 NO Predicted change in Energy=-1.184911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746451 0.438336 0.000036 2 6 0 -0.224403 0.438282 0.000037 3 6 0 0.423679 1.770694 -0.000179 4 6 0 -0.261563 2.925090 -0.001015 5 6 0 -1.709094 2.925146 -0.001542 6 6 0 -2.394432 1.770798 -0.000974 7 1 0 -2.114458 -0.129197 -0.900271 8 1 0 0.143607 -0.128535 0.900786 9 1 0 1.524759 1.759502 0.000349 10 1 0 0.247863 3.899907 -0.001249 11 1 0 -2.218440 3.900005 -0.002356 12 1 0 -3.495513 1.759681 -0.001196 13 1 0 0.143587 -0.128724 -0.900614 14 1 0 -2.114527 -0.127887 0.901133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522048 0.000000 3 C 2.546496 1.481665 0.000000 4 C 2.896349 2.487085 1.342455 0.000000 5 C 2.487090 2.896342 2.425176 1.447531 0.000000 6 C 1.481666 2.546493 2.818111 2.425184 1.342463 7 H 1.126089 2.169078 3.295739 3.683823 3.209524 8 H 2.169104 1.126083 2.120672 3.209678 3.683974 9 H 3.527930 2.192074 1.101138 2.132967 3.437519 10 H 3.994967 3.493691 2.136459 1.099901 2.186284 11 H 3.493699 3.994961 3.393341 2.186282 1.099902 12 H 2.192071 3.527926 3.919208 3.437530 2.132980 13 H 2.169095 1.126093 2.120619 3.209238 3.683324 14 H 1.126084 2.169122 3.295370 3.683478 3.209393 6 7 8 9 10 6 C 0.000000 7 H 2.120637 0.000000 8 H 3.295797 2.888368 0.000000 9 H 3.919208 4.197881 2.506602 0.000000 10 H 3.393350 4.756309 4.129513 2.492348 0.000000 11 H 2.136469 4.129350 4.756476 4.311995 2.466303 12 H 1.101138 2.506693 4.197872 5.020273 4.312010 13 H 3.295311 2.258046 1.801400 2.506944 4.129116 14 H 2.120648 1.801405 2.258134 4.197386 4.755870 11 12 13 14 11 H 0.000000 12 H 2.492370 0.000000 13 H 4.755702 4.197390 0.000000 14 H 4.129287 2.506838 2.888836 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207530 -0.760953 -0.000166 2 6 0 -1.207435 0.761095 0.000208 3 6 0 0.125040 1.409046 -0.000113 4 6 0 1.279369 0.723692 -0.000049 5 6 0 1.279284 -0.723839 0.000121 6 6 0 0.124869 -1.409064 -0.000012 7 1 0 -1.774628 -1.129128 0.900347 8 1 0 -1.774688 1.129382 -0.900154 9 1 0 0.113954 2.510128 -0.000363 10 1 0 2.254235 1.233023 -0.000199 11 1 0 2.254094 -1.233280 0.000300 12 1 0 0.113645 -2.510145 -0.000056 13 1 0 -1.773935 1.128918 0.901246 14 1 0 -1.774260 -1.128752 -0.901057 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1413495 5.0132079 2.6244515 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 131.5683726772 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000179 Ang= -0.02 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) = 0.279629268910E-01 A.U. after 9 cycles NFock= 8 Conv=0.27D-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 -0.000105064 -0.000454522 -0.000003044 2 6 0.000105708 -0.000457858 -0.000002137 3 6 -0.000442885 0.000437546 0.000000650 4 6 0.000505894 -0.000453683 0.000001797 5 6 -0.000512584 -0.000460177 0.000001866 6 6 0.000448622 0.000445509 -0.000000267 7 1 0.000303938 0.000246809 0.000204462 8 1 -0.000305563 0.000248439 -0.000201700 9 1 -0.000043701 -0.000198313 -0.000002115 10 1 -0.000201038 0.000174030 -0.000000441 11 1 0.000200734 0.000172653 0.000000995 12 1 0.000044450 -0.000196946 -0.000002705 13 1 -0.000304014 0.000248304 0.000203605 14 1 0.000305503 0.000248209 -0.000200966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000512584 RMS 0.000274582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000704545 RMS 0.000173294 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.28D-04 DEPred=-1.18D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.0690D+00 5.7106D-02 Trust test= 1.08D+00 RLast= 1.90D-02 DXMaxT set to 6.36D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04600 0.04799 0.06593 Eigenvalues --- 0.06735 0.10548 0.10577 0.10681 0.12872 Eigenvalues --- 0.13067 0.15974 0.16000 0.16000 0.21957 Eigenvalues --- 0.22000 0.22006 0.33682 0.33713 0.33722 Eigenvalues --- 0.34041 0.36669 0.37230 0.37230 0.37230 Eigenvalues --- 0.42225 0.44138 0.46453 0.47277 0.54781 Eigenvalues --- 0.79821 RFO step: Lambda=-7.17773885D-06 EMin= 2.15223920D-02 Quartic linear search produced a step of 0.07477. Iteration 1 RMS(Cart)= 0.00109594 RMS(Int)= 0.00000088 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87625 -0.00070 -0.00021 -0.00054 -0.00075 2.87550 R2 2.79994 -0.00012 -0.00034 0.00046 0.00012 2.80006 R3 2.12800 -0.00039 -0.00028 -0.00076 -0.00104 2.12696 R4 2.12799 -0.00039 -0.00028 -0.00075 -0.00104 2.12695 R5 2.79994 -0.00012 -0.00034 0.00046 0.00012 2.80006 R6 2.12799 -0.00039 -0.00028 -0.00076 -0.00104 2.12695 R7 2.12801 -0.00039 -0.00028 -0.00076 -0.00104 2.12697 R8 2.53687 -0.00039 -0.00068 -0.00013 -0.00081 2.53606 R9 2.08085 -0.00004 -0.00008 0.00002 -0.00006 2.08078 R10 2.73544 0.00002 -0.00032 0.00068 0.00036 2.73579 R11 2.07851 0.00006 -0.00020 0.00033 0.00013 2.07864 R12 2.53689 -0.00040 -0.00067 -0.00017 -0.00084 2.53605 R13 2.07851 0.00006 -0.00020 0.00033 0.00012 2.07864 R14 2.08085 -0.00004 -0.00008 0.00001 -0.00007 2.08078 A1 2.02346 0.00002 0.00001 -0.00014 -0.00013 2.02333 A2 1.90370 -0.00013 -0.00003 -0.00109 -0.00112 1.90257 A3 1.90376 -0.00013 -0.00004 -0.00110 -0.00114 1.90262 A4 1.88575 0.00006 -0.00005 0.00051 0.00047 1.88621 A5 1.88577 0.00006 -0.00005 0.00049 0.00045 1.88621 A6 1.85410 0.00013 0.00017 0.00152 0.00169 1.85579 A7 2.02347 0.00002 0.00001 -0.00015 -0.00014 2.02333 A8 1.90374 -0.00013 -0.00004 -0.00110 -0.00113 1.90260 A9 1.90371 -0.00013 -0.00003 -0.00109 -0.00112 1.90259 A10 1.88580 0.00006 -0.00005 0.00050 0.00045 1.88625 A11 1.88572 0.00006 -0.00005 0.00051 0.00046 1.88618 A12 1.85409 0.00013 0.00017 0.00153 0.00170 1.85578 A13 2.15319 0.00006 -0.00014 0.00047 0.00033 2.15352 A14 2.01334 -0.00024 0.00010 -0.00180 -0.00170 2.01164 A15 2.11666 0.00018 0.00004 0.00133 0.00137 2.11803 A16 2.10653 -0.00008 0.00013 -0.00032 -0.00019 2.10634 A17 2.12434 0.00031 -0.00003 0.00210 0.00207 2.12642 A18 2.05231 -0.00023 -0.00010 -0.00178 -0.00188 2.05043 A19 2.10653 -0.00008 0.00013 -0.00033 -0.00020 2.10634 A20 2.05231 -0.00023 -0.00010 -0.00177 -0.00187 2.05043 A21 2.12435 0.00031 -0.00003 0.00209 0.00207 2.12642 A22 2.15319 0.00006 -0.00014 0.00048 0.00034 2.15352 A23 2.01333 -0.00023 0.00010 -0.00179 -0.00169 2.01164 A24 2.11667 0.00018 0.00004 0.00132 0.00136 2.11803 D1 0.00060 0.00000 0.00000 0.00001 0.00001 0.00060 D2 2.13321 -0.00001 -0.00008 -0.00031 -0.00040 2.13281 D3 -2.13189 0.00001 0.00008 0.00031 0.00039 -2.13151 D4 2.13310 -0.00001 -0.00008 -0.00028 -0.00036 2.13274 D5 -2.01747 -0.00001 -0.00016 -0.00060 -0.00077 -2.01824 D6 0.00061 0.00000 0.00000 0.00002 0.00002 0.00063 D7 -2.13199 0.00001 0.00008 0.00033 0.00041 -2.13158 D8 0.00063 0.00000 0.00000 0.00001 0.00001 0.00063 D9 2.01871 0.00001 0.00016 0.00063 0.00079 2.01950 D10 -0.00027 0.00000 0.00000 -0.00006 -0.00006 -0.00033 D11 3.14136 0.00000 0.00000 -0.00005 -0.00005 3.14131 D12 -2.14226 0.00010 0.00007 0.00107 0.00115 -2.14111 D13 0.99938 0.00010 0.00007 0.00108 0.00115 1.00053 D14 2.14181 -0.00011 -0.00008 -0.00121 -0.00129 2.14052 D15 -0.99974 -0.00011 -0.00008 -0.00120 -0.00128 -1.00102 D16 -0.00058 0.00000 0.00000 0.00004 0.00004 -0.00054 D17 3.14107 0.00000 0.00000 0.00004 0.00004 3.14111 D18 -2.14266 0.00011 0.00008 0.00119 0.00127 -2.14139 D19 0.99898 0.00011 0.00008 0.00120 0.00127 1.00026 D20 2.14141 -0.00010 -0.00007 -0.00110 -0.00117 2.14024 D21 -1.00013 -0.00010 -0.00007 -0.00110 -0.00117 -1.00130 D22 0.00018 0.00000 0.00000 -0.00004 -0.00004 0.00014 D23 -3.14149 0.00000 0.00000 -0.00001 -0.00001 -3.14150 D24 -3.14146 0.00000 0.00000 -0.00004 -0.00004 -3.14151 D25 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D26 0.00020 0.00000 0.00000 -0.00001 -0.00001 0.00019 D27 -3.14146 0.00000 0.00000 0.00001 0.00000 -3.14145 D28 -3.14132 0.00000 0.00000 -0.00004 -0.00004 -3.14135 D29 0.00021 0.00000 0.00000 -0.00002 -0.00002 0.00019 D30 -0.00014 0.00000 0.00000 0.00006 0.00006 -0.00008 D31 3.14141 0.00000 0.00000 0.00005 0.00005 3.14146 D32 3.14152 0.00000 0.00000 0.00004 0.00004 3.14156 D33 -0.00012 0.00000 0.00000 0.00003 0.00004 -0.00008 Item Value Threshold Converged? Maximum Force 0.000705 0.000450 NO RMS Force 0.000173 0.000300 YES Maximum Displacement 0.003232 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-4.234706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746249 0.438310 0.000034 2 6 0 -0.224600 0.438250 0.000035 3 6 0 0.423327 1.770807 -0.000192 4 6 0 -0.261472 2.924964 -0.000996 5 6 0 -1.709192 2.925019 -0.001520 6 6 0 -2.394074 1.770918 -0.000997 7 1 0 -2.112884 -0.128845 -0.900383 8 1 0 0.142023 -0.128143 0.900930 9 1 0 1.524355 1.757892 0.000293 10 1 0 0.246153 3.900796 -0.001230 11 1 0 -2.216744 3.900887 -0.002311 12 1 0 -3.495102 1.758087 -0.001267 13 1 0 0.142015 -0.128364 -0.900736 14 1 0 -2.112940 -0.127480 0.901283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521649 0.000000 3 C 2.546097 1.481728 0.000000 4 C 2.896207 2.486988 1.342024 0.000000 5 C 2.486985 2.896211 2.424839 1.447720 0.000000 6 C 1.481729 2.546099 2.817401 2.424834 1.342019 7 H 1.125539 2.167479 3.294145 3.682714 3.208895 8 H 2.167500 1.125533 2.120652 3.209010 3.682826 9 H 3.526775 2.190958 1.101103 2.133363 3.437734 10 H 3.994806 3.494400 2.137345 1.099968 2.185295 11 H 3.494397 3.994809 3.392230 2.185295 1.099968 12 H 2.190958 3.526777 3.918450 3.437727 2.133356 13 H 2.167498 1.125542 2.120604 3.208605 3.682214 14 H 1.125536 2.167516 3.293752 3.682317 3.208709 6 7 8 9 10 6 C 0.000000 7 H 2.120628 0.000000 8 H 3.294191 2.886059 0.000000 9 H 3.918451 4.195295 2.505816 0.000000 10 H 3.392223 4.755159 4.130022 2.495164 0.000000 11 H 2.137339 4.129899 4.755282 4.311410 2.462896 12 H 1.101103 2.505883 4.195295 5.019457 4.311402 13 H 3.293713 2.254900 1.801665 2.506127 4.129659 14 H 2.120627 1.801667 2.254963 4.194797 4.754666 11 12 13 14 11 H 0.000000 12 H 2.495154 0.000000 13 H 4.754553 4.194801 0.000000 14 H 4.129770 2.506059 2.886537 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207469 -0.760875 -0.000173 2 6 0 -1.207536 0.760774 0.000202 3 6 0 0.125018 1.408707 -0.000097 4 6 0 1.279179 0.723913 -0.000058 5 6 0 1.279240 -0.723807 0.000108 6 6 0 0.125141 -1.408695 0.000010 7 1 0 -1.774159 -1.127736 0.900445 8 1 0 -1.774395 1.127617 -0.900310 9 1 0 0.112097 2.509734 -0.000304 10 1 0 2.255008 1.231542 -0.000201 11 1 0 2.255111 -1.231355 0.000270 12 1 0 0.112315 -2.509722 0.000014 13 1 0 -1.773687 1.127163 0.901355 14 1 0 -1.773722 -1.127345 -0.901222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441743 5.0133286 2.6252466 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 131.5820332458 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: "\\ic.ac.uk\homes\lt611\Computational Physical\Diels-Alder\Regioselectivity\1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000051 Ang= -0.01 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) = 0.279581578631E-01 A.U. after 8 cycles NFock= 7 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 -0.000030052 -0.000103083 -0.000002418 2 6 0.000029836 -0.000103121 -0.000001852 3 6 -0.000010304 -0.000038600 0.000000697 4 6 0.000176135 0.000005719 0.000001064 5 6 -0.000171422 0.000011347 0.000001243 6 6 0.000006852 -0.000045738 0.000000067 7 1 0.000021748 0.000068768 0.000004020 8 1 -0.000022978 0.000069686 -0.000001905 9 1 0.000010886 -0.000040050 -0.000001425 10 1 -0.000036377 0.000037484 -0.000000086 11 1 0.000036528 0.000038203 0.000000470 12 1 -0.000011772 -0.000040488 -0.000001939 13 1 -0.000021955 0.000069693 0.000003275 14 1 0.000022874 0.000070181 -0.000001210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176135 RMS 0.000052961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000149390 RMS 0.000031431 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.77D-06 DEPred=-4.23D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 7.57D-03 DXNew= 1.0690D+00 2.2712D-02 Trust test= 1.13D+00 RLast= 7.57D-03 DXMaxT set to 6.36D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02156 0.04604 0.04803 0.06118 Eigenvalues --- 0.06598 0.10542 0.10572 0.11171 0.11957 Eigenvalues --- 0.12869 0.15941 0.16000 0.16000 0.22000 Eigenvalues --- 0.22009 0.22080 0.33713 0.33721 0.33744 Eigenvalues --- 0.34105 0.36470 0.37230 0.37230 0.37230 Eigenvalues --- 0.42224 0.44002 0.46454 0.48387 0.53890 Eigenvalues --- 0.80839 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.58436502D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14849 -0.14849 Iteration 1 RMS(Cart)= 0.00027976 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87550 -0.00002 -0.00011 0.00014 0.00003 2.87553 R2 2.80006 -0.00004 0.00002 -0.00006 -0.00004 2.80002 R3 2.12696 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 R4 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R5 2.80006 -0.00004 0.00002 -0.00006 -0.00004 2.80002 R6 2.12695 -0.00004 -0.00015 -0.00002 -0.00017 2.12678 R7 2.12697 -0.00004 -0.00015 -0.00002 -0.00017 2.12679 R8 2.53606 0.00004 -0.00012 0.00006 -0.00006 2.53600 R9 2.08078 0.00001 -0.00001 0.00004 0.00003 2.08082 R10 2.73579 0.00015 0.00005 0.00037 0.00042 2.73621 R11 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 R12 2.53605 0.00005 -0.00012 0.00009 -0.00004 2.53601 R13 2.07864 0.00002 0.00002 0.00001 0.00003 2.07867 R14 2.08078 0.00001 -0.00001 0.00005 0.00004 2.08082 A1 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A2 1.90257 0.00000 -0.00017 0.00014 -0.00003 1.90255 A3 1.90262 -0.00001 -0.00017 0.00013 -0.00004 1.90259 A4 1.88621 -0.00003 0.00007 -0.00033 -0.00026 1.88595 A5 1.88621 -0.00003 0.00007 -0.00034 -0.00027 1.88594 A6 1.85579 0.00004 0.00025 0.00037 0.00062 1.85641 A7 2.02333 0.00003 -0.00002 0.00005 0.00003 2.02336 A8 1.90260 -0.00001 -0.00017 0.00013 -0.00004 1.90257 A9 1.90259 -0.00001 -0.00017 0.00014 -0.00003 1.90257 A10 1.88625 -0.00003 0.00007 -0.00034 -0.00027 1.88598 A11 1.88618 -0.00003 0.00007 -0.00033 -0.00026 1.88591 A12 1.85578 0.00004 0.00025 0.00037 0.00063 1.85641 A13 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A14 2.01164 -0.00004 -0.00025 -0.00017 -0.00042 2.01121 A15 2.11803 0.00004 0.00020 0.00020 0.00040 2.11843 A16 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A17 2.12642 0.00006 0.00031 0.00022 0.00053 2.12694 A18 2.05043 -0.00004 -0.00028 -0.00019 -0.00047 2.04996 A19 2.10634 -0.00002 -0.00003 -0.00002 -0.00005 2.10628 A20 2.05043 -0.00004 -0.00028 -0.00020 -0.00048 2.04996 A21 2.12642 0.00006 0.00031 0.00022 0.00053 2.12694 A22 2.15352 -0.00001 0.00005 -0.00003 0.00002 2.15354 A23 2.01164 -0.00004 -0.00025 -0.00017 -0.00043 2.01121 A24 2.11803 0.00005 0.00020 0.00020 0.00041 2.11843 D1 0.00060 0.00000 0.00000 0.00001 0.00001 0.00061 D2 2.13281 -0.00002 -0.00006 -0.00030 -0.00036 2.13246 D3 -2.13151 0.00002 0.00006 0.00030 0.00035 -2.13115 D4 2.13274 -0.00002 -0.00005 -0.00028 -0.00033 2.13241 D5 -2.01824 -0.00004 -0.00011 -0.00058 -0.00070 -2.01893 D6 0.00063 0.00000 0.00000 0.00001 0.00001 0.00064 D7 -2.13158 0.00002 0.00006 0.00032 0.00038 -2.13120 D8 0.00063 0.00000 0.00000 0.00001 0.00001 0.00065 D9 2.01950 0.00004 0.00012 0.00061 0.00072 2.02022 D10 -0.00033 0.00000 -0.00001 -0.00004 -0.00004 -0.00037 D11 3.14131 0.00000 -0.00001 -0.00003 -0.00004 3.14127 D12 -2.14111 0.00001 0.00017 0.00000 0.00017 -2.14094 D13 1.00053 0.00001 0.00017 0.00001 0.00018 1.00071 D14 2.14052 -0.00001 -0.00019 -0.00009 -0.00029 2.14023 D15 -1.00102 -0.00001 -0.00019 -0.00009 -0.00028 -1.00131 D16 -0.00054 0.00000 0.00001 0.00002 0.00003 -0.00051 D17 3.14111 0.00000 0.00001 0.00002 0.00003 3.14114 D18 -2.14139 0.00001 0.00019 0.00008 0.00027 -2.14112 D19 1.00026 0.00001 0.00019 0.00008 0.00027 1.00053 D20 2.14024 -0.00001 -0.00017 -0.00002 -0.00019 2.14005 D21 -1.00130 -0.00001 -0.00017 -0.00002 -0.00019 -1.00149 D22 0.00014 0.00000 -0.00001 -0.00003 -0.00003 0.00011 D23 -3.14150 0.00000 0.00000 -0.00001 -0.00001 -3.14151 D24 -3.14151 0.00000 -0.00001 -0.00003 -0.00003 -3.14154 D25 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D26 0.00019 0.00000 0.00000 0.00000 0.00000 0.00018 D27 -3.14145 0.00000 0.00000 0.00001 0.00001 -3.14144 D28 -3.14135 0.00000 -0.00001 -0.00002 -0.00002 -3.14138 D29 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D30 -0.00008 0.00000 0.00001 0.00003 0.00004 -0.00003 D31 3.14146 0.00000 0.00001 0.00003 0.00004 3.14150 D32 3.14156 0.00000 0.00001 0.00002 0.00003 -3.14159 D33 -0.00008 0.00000 0.00001 0.00002 0.00002 -0.00006 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001126 0.001800 YES RMS Displacement 0.000280 0.001200 YES Predicted change in Energy=-2.200529D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5216 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4817 -DE/DX = 0.0 ! ! R3 R(1,7) 1.1255 -DE/DX = 0.0 ! ! R4 R(1,14) 1.1255 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.1255 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1255 -DE/DX = 0.0 ! ! R8 R(3,4) 1.342 -DE/DX = 0.0 ! ! R9 R(3,9) 1.1011 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4477 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.1 -DE/DX = 0.0 ! ! R12 R(5,6) 1.342 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.1 -DE/DX = 0.0 ! ! R14 R(6,12) 1.1011 -DE/DX = 0.0 ! ! A1 A(2,1,6) 115.9282 -DE/DX = 0.0 ! ! A2 A(2,1,7) 109.0093 -DE/DX = 0.0 ! ! A3 A(2,1,14) 109.0123 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.0719 -DE/DX = 0.0 ! ! A5 A(6,1,14) 108.0721 -DE/DX = 0.0 ! ! A6 A(7,1,14) 106.3287 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9281 -DE/DX = 0.0 ! ! A8 A(1,2,8) 109.0112 -DE/DX = 0.0 ! ! A9 A(1,2,13) 109.0106 -DE/DX = 0.0 ! ! A10 A(3,2,8) 108.0741 -DE/DX = 0.0 ! ! A11 A(3,2,13) 108.07 -DE/DX = 0.0 ! ! A12 A(8,2,13) 106.3285 -DE/DX = 0.0 ! ! A13 A(2,3,4) 123.3876 -DE/DX = 0.0 ! ! A14 A(2,3,9) 115.2583 -DE/DX = 0.0 ! ! A15 A(4,3,9) 121.3541 -DE/DX = 0.0 ! ! A16 A(3,4,5) 120.6842 -DE/DX = 0.0 ! ! A17 A(3,4,10) 121.8347 -DE/DX = 0.0001 ! ! A18 A(5,4,10) 117.4811 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.6841 -DE/DX = 0.0 ! ! A20 A(4,5,11) 117.4812 -DE/DX = 0.0 ! ! A21 A(6,5,11) 121.8346 -DE/DX = 0.0001 ! ! A22 A(1,6,5) 123.3878 -DE/DX = 0.0 ! ! A23 A(1,6,12) 115.2583 -DE/DX = 0.0 ! ! A24 A(5,6,12) 121.354 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0345 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 122.2012 -DE/DX = 0.0 ! ! D3 D(6,1,2,13) -122.1263 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 122.1969 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -115.6364 -DE/DX = 0.0 ! ! D6 D(7,1,2,13) 0.0362 -DE/DX = 0.0 ! ! D7 D(14,1,2,3) -122.1304 -DE/DX = 0.0 ! ! D8 D(14,1,2,8) 0.0363 -DE/DX = 0.0 ! ! D9 D(14,1,2,13) 115.7088 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) -0.0188 -DE/DX = 0.0 ! ! D11 D(2,1,6,12) 179.9839 -DE/DX = 0.0 ! ! D12 D(7,1,6,5) -122.6765 -DE/DX = 0.0 ! ! D13 D(7,1,6,12) 57.3263 -DE/DX = 0.0 ! ! D14 D(14,1,6,5) 122.6428 -DE/DX = 0.0 ! ! D15 D(14,1,6,12) -57.3545 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.031 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 179.9722 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -122.6927 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) 57.3105 -DE/DX = 0.0 ! ! D20 D(13,2,3,4) 122.6267 -DE/DX = 0.0 ! ! D21 D(13,2,3,9) -57.3701 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 0.0083 -DE/DX = 0.0 ! ! D23 D(2,3,4,10) -179.9948 -DE/DX = 0.0 ! ! D24 D(9,3,4,5) -179.9951 -DE/DX = 0.0 ! ! D25 D(9,3,4,10) 0.0018 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 0.0108 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -179.9919 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -179.9862 -DE/DX = 0.0 ! ! D29 D(10,4,5,11) 0.0111 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0044 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) 179.9927 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) -180.0016 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0045 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.746249 0.438310 0.000034 2 6 0 -0.224600 0.438250 0.000035 3 6 0 0.423327 1.770807 -0.000192 4 6 0 -0.261472 2.924964 -0.000996 5 6 0 -1.709192 2.925019 -0.001520 6 6 0 -2.394074 1.770918 -0.000997 7 1 0 -2.112884 -0.128845 -0.900383 8 1 0 0.142023 -0.128143 0.900930 9 1 0 1.524355 1.757892 0.000293 10 1 0 0.246153 3.900796 -0.001230 11 1 0 -2.216744 3.900887 -0.002311 12 1 0 -3.495102 1.758087 -0.001267 13 1 0 0.142015 -0.128364 -0.900736 14 1 0 -2.112940 -0.127480 0.901283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521649 0.000000 3 C 2.546097 1.481728 0.000000 4 C 2.896207 2.486988 1.342024 0.000000 5 C 2.486985 2.896211 2.424839 1.447720 0.000000 6 C 1.481729 2.546099 2.817401 2.424834 1.342019 7 H 1.125539 2.167479 3.294145 3.682714 3.208895 8 H 2.167500 1.125533 2.120652 3.209010 3.682826 9 H 3.526775 2.190958 1.101103 2.133363 3.437734 10 H 3.994806 3.494400 2.137345 1.099968 2.185295 11 H 3.494397 3.994809 3.392230 2.185295 1.099968 12 H 2.190958 3.526777 3.918450 3.437727 2.133356 13 H 2.167498 1.125542 2.120604 3.208605 3.682214 14 H 1.125536 2.167516 3.293752 3.682317 3.208709 6 7 8 9 10 6 C 0.000000 7 H 2.120628 0.000000 8 H 3.294191 2.886059 0.000000 9 H 3.918451 4.195295 2.505816 0.000000 10 H 3.392223 4.755159 4.130022 2.495164 0.000000 11 H 2.137339 4.129899 4.755282 4.311410 2.462896 12 H 1.101103 2.505883 4.195295 5.019457 4.311402 13 H 3.293713 2.254900 1.801665 2.506127 4.129659 14 H 2.120627 1.801667 2.254963 4.194797 4.754666 11 12 13 14 11 H 0.000000 12 H 2.495154 0.000000 13 H 4.754553 4.194801 0.000000 14 H 4.129770 2.506059 2.886537 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.207469 -0.760875 -0.000173 2 6 0 -1.207536 0.760774 0.000202 3 6 0 0.125018 1.408707 -0.000097 4 6 0 1.279179 0.723913 -0.000058 5 6 0 1.279240 -0.723807 0.000108 6 6 0 0.125141 -1.408695 0.000010 7 1 0 -1.774159 -1.127736 0.900445 8 1 0 -1.774395 1.127617 -0.900310 9 1 0 0.112097 2.509734 -0.000304 10 1 0 2.255008 1.231542 -0.000201 11 1 0 2.255111 -1.231355 0.000270 12 1 0 0.112315 -2.509722 0.000014 13 1 0 -1.773687 1.127163 0.901355 14 1 0 -1.773722 -1.127345 -0.901222 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441743 5.0133286 2.6252466 ********************************************************************** 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 -- -1.41830 -1.15928 -1.15913 -0.87923 -0.83147 Alpha occ. eigenvalues -- -0.63820 -0.60793 -0.57500 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49036 -0.45792 -0.43047 -0.42038 -0.41933 Alpha occ. eigenvalues -- -0.32074 Alpha virt. eigenvalues -- 0.01692 0.08306 0.14069 0.14203 0.14621 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16396 0.17317 0.17706 Alpha virt. eigenvalues -- 0.18062 0.19097 0.19316 0.21425 0.21479 Alpha virt. eigenvalues -- 0.22622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.127724 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.127724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.139197 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139196 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913882 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.913881 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.878267 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.873050 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.873051 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878268 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913880 0.000000 14 H 0.000000 0.913879 Mulliken charges: 1 1 C -0.127724 2 C -0.127724 3 C -0.154000 4 C -0.139197 5 C -0.139196 6 C -0.154000 7 H 0.086118 8 H 0.086119 9 H 0.121733 10 H 0.126950 11 H 0.126949 12 H 0.121732 13 H 0.086120 14 H 0.086121 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044514 2 C 0.044514 3 C -0.032267 4 C -0.012247 5 C -0.012247 6 C -0.032268 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4559 Y= 0.0000 Z= 0.0000 Tot= 0.4559 N-N= 1.315820332458D+02 E-N=-2.211798232193D+02 KE=-2.018486640186D+01 1|1| IMPERIAL COLLEGE-CHWS-270|FOpt|RAM1|ZDO|C6H8|LT611|02-Dec-2013|0| |# opt am1 geom=connectivity||Title Card Required||0,1|C,-1.7462492766 ,0.438310357,0.000033749|C,-0.2246000935,0.4382499504,0.0000345463|C,0 .4233271181,1.7708068298,-0.0001924439|C,-0.2614716016,2.9249644496,-0 .0009955927|C,-1.7091917539,2.9250190489,-0.0015203861|C,-2.3940741705 ,1.7709176402,-0.0009968318|H,-2.1128843486,-0.1288452209,-0.900383284 1|H,0.1420230377,-0.1281430118,0.9009296548|H,1.5243546307,1.757891635 5,0.0002930811|H,0.2461525619,3.9007960013,-0.0012298325|H,-2.21674367 14,3.9008873565,-0.0023109699|H,-3.4951019056,1.7580867493,-0.00126692 33|H,0.1420150841,-0.1283635919,-0.9007355777|H,-2.1129396309,-0.12747 99137,0.9012832009||Version=EM64W-G09RevD.01|State=1-A|HF=0.0279582|RM SD=4.970e-009|RMSF=5.296e-005|Dipole=-0.0000068,-0.1793769,0.0000963|P G=C01 [X(C6H8)]||@ LIFE IS A CONTINUAL STRUGGLE AGAINST THE TENDENCY TO PRODUCE ENTROPY. Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 16:09:52 2013.