Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7056. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd att empt\DA_cyclohexene_semie_am1.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt 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; ------------------------ DA_cyclohexene_semie_am1 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.60079 -0.11767 -0.0293 H -2.66024 -0.26316 0.00662 C -1.06861 1.07458 0.15197 H -1.66473 1.91155 0.45034 C -0.6495 -1.28718 -0.27429 H -1.09853 -2.17238 0.12532 H -0.49065 -1.405 -1.32586 C 0.4292 1.20697 -0.06767 H 0.28516 1.08423 -1.1208 H 0.76625 2.21813 -0.16171 C 0.73457 -1.06154 0.42699 H 1.31308 -1.94842 0.27316 H 0.58525 -0.89837 1.47388 C 1.54444 0.13975 -0.17329 H 2.28053 -0.62908 -0.28274 H 1.71402 0.45826 -1.18061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3181 estimate D2E/DX2 ! ! R3 R(1,5) 1.5273 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,8) 1.5196 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,11) 1.5679 estimate D2E/DX2 ! ! R9 R(8,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,14) 1.5472 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.5682 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 121.2067 estimate D2E/DX2 ! ! A2 A(2,1,5) 121.1961 estimate D2E/DX2 ! ! A3 A(3,1,5) 117.5925 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.3938 estimate D2E/DX2 ! ! A5 A(1,3,8) 117.185 estimate D2E/DX2 ! ! A6 A(4,3,8) 121.4186 estimate D2E/DX2 ! ! A7 A(1,5,6) 108.1911 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.5377 estimate D2E/DX2 ! ! A9 A(1,5,11) 111.5843 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.7694 estimate D2E/DX2 ! ! A11 A(6,5,11) 108.8119 estimate D2E/DX2 ! ! A12 A(7,5,11) 108.9272 estimate D2E/DX2 ! ! A13 A(3,8,9) 89.9751 estimate D2E/DX2 ! ! A14 A(3,8,10) 113.923 estimate D2E/DX2 ! ! A15 A(3,8,14) 131.3183 estimate D2E/DX2 ! ! A16 A(9,8,10) 93.687 estimate D2E/DX2 ! ! A17 A(9,8,14) 87.1755 estimate D2E/DX2 ! ! A18 A(10,8,14) 114.7583 estimate D2E/DX2 ! ! A19 A(5,11,12) 107.0788 estimate D2E/DX2 ! ! A20 A(5,11,13) 109.6562 estimate D2E/DX2 ! ! A21 A(5,11,14) 113.26 estimate D2E/DX2 ! ! A22 A(12,11,13) 110.0293 estimate D2E/DX2 ! ! A23 A(12,11,14) 107.4983 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.2546 estimate D2E/DX2 ! ! A25 A(8,14,11) 97.4696 estimate D2E/DX2 ! ! A26 A(8,14,16) 88.4634 estimate D2E/DX2 ! ! A27 A(11,14,15) 81.0258 estimate D2E/DX2 ! ! A28 A(11,14,16) 132.0844 estimate D2E/DX2 ! ! A29 A(15,14,16) 90.4905 estimate D2E/DX2 ! ! A30 L(8,14,15,11,-1) 178.4954 estimate D2E/DX2 ! ! A31 L(8,14,15,11,-2) 177.1776 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 7.0802 estimate D2E/DX2 ! ! D2 D(2,1,3,8) -173.4952 estimate D2E/DX2 ! ! D3 D(5,1,3,4) -172.1382 estimate D2E/DX2 ! ! D4 D(5,1,3,8) 7.2864 estimate D2E/DX2 ! ! D5 D(2,1,5,6) -30.2137 estimate D2E/DX2 ! ! D6 D(2,1,5,7) 89.416 estimate D2E/DX2 ! ! D7 D(2,1,5,11) -149.8852 estimate D2E/DX2 ! ! D8 D(3,1,5,6) 149.0047 estimate D2E/DX2 ! ! D9 D(3,1,5,7) -91.3656 estimate D2E/DX2 ! ! D10 D(3,1,5,11) 29.3333 estimate D2E/DX2 ! ! D11 D(1,3,8,9) 70.7514 estimate D2E/DX2 ! ! D12 D(1,3,8,10) 164.7744 estimate D2E/DX2 ! ! D13 D(1,3,8,14) -15.4648 estimate D2E/DX2 ! ! D14 D(4,3,8,9) -109.8241 estimate D2E/DX2 ! ! D15 D(4,3,8,10) -15.8011 estimate D2E/DX2 ! ! D16 D(4,3,8,14) 163.9596 estimate D2E/DX2 ! ! D17 D(1,5,11,12) 175.7728 estimate D2E/DX2 ! ! D18 D(1,5,11,13) 56.4183 estimate D2E/DX2 ! ! D19 D(1,5,11,14) -65.9044 estimate D2E/DX2 ! ! D20 D(6,5,11,12) 56.4687 estimate D2E/DX2 ! ! D21 D(6,5,11,13) -62.8859 estimate D2E/DX2 ! ! D22 D(6,5,11,14) 174.7914 estimate D2E/DX2 ! ! D23 D(7,5,11,12) -63.1721 estimate D2E/DX2 ! ! D24 D(7,5,11,13) 177.4733 estimate D2E/DX2 ! ! D25 D(7,5,11,14) 55.1506 estimate D2E/DX2 ! ! D26 D(3,8,14,11) -15.6963 estimate D2E/DX2 ! ! D27 D(3,8,14,16) 116.5785 estimate D2E/DX2 ! ! D28 D(9,8,14,11) -103.1774 estimate D2E/DX2 ! ! D29 D(9,8,14,16) 29.0974 estimate D2E/DX2 ! ! D30 D(10,8,14,11) 164.0629 estimate D2E/DX2 ! ! D31 D(10,8,14,16) -63.6623 estimate D2E/DX2 ! ! D32 D(5,11,14,8) 52.2389 estimate D2E/DX2 ! ! D33 D(5,11,14,15) -124.9387 estimate D2E/DX2 ! ! D34 D(5,11,14,16) -42.4625 estimate D2E/DX2 ! ! D35 D(12,11,14,8) 170.3182 estimate D2E/DX2 ! ! D36 D(12,11,14,15) -6.8595 estimate D2E/DX2 ! ! D37 D(12,11,14,16) 75.6167 estimate D2E/DX2 ! ! D38 D(13,11,14,8) -70.307 estimate D2E/DX2 ! ! D39 D(13,11,14,15) 112.5154 estimate D2E/DX2 ! ! D40 D(13,11,14,16) -165.0084 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 97 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.600789 -0.117666 -0.029295 2 1 0 -2.660241 -0.263163 0.006621 3 6 0 -1.068609 1.074579 0.151966 4 1 0 -1.664727 1.911547 0.450342 5 6 0 -0.649499 -1.287176 -0.274293 6 1 0 -1.098531 -2.172378 0.125318 7 1 0 -0.490653 -1.404999 -1.325856 8 6 0 0.429204 1.206967 -0.067666 9 1 0 0.285156 1.084228 -1.120797 10 1 0 0.766248 2.218133 -0.161706 11 6 0 0.734566 -1.061536 0.426992 12 1 0 1.313080 -1.948417 0.273164 13 1 0 0.585253 -0.898372 1.473884 14 6 0 1.544440 0.139752 -0.173291 15 1 0 2.280525 -0.629078 -0.282740 16 1 0 1.714023 0.458260 -1.180611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.318149 2.084220 0.000000 4 H 2.086107 2.432550 1.070000 0.000000 5 C 1.527327 2.273895 2.436234 3.433309 0.000000 6 H 2.120851 2.469439 3.247204 4.135778 1.070000 7 H 2.137919 2.790412 2.943858 3.941168 1.070000 8 C 2.424251 3.422203 1.519608 2.269210 2.725260 9 H 2.488516 3.429562 1.858144 2.637229 2.685834 10 H 3.328115 4.233910 2.184676 2.525518 3.782091 11 C 2.559877 3.512667 2.808926 3.820520 1.567913 12 H 3.454528 4.324166 3.850408 4.878325 2.142117 13 H 2.765471 3.617953 2.894005 3.742418 2.175294 14 C 3.159028 4.227772 2.794230 3.718458 2.619102 15 H 3.923057 4.962741 3.782607 4.749442 3.003033 16 H 3.556008 4.589571 3.146212 4.023432 3.074768 6 7 8 9 10 6 H 0.000000 7 H 1.750512 0.000000 8 C 3.713648 3.041635 0.000000 9 H 3.751383 2.615374 1.070000 0.000000 10 H 4.778741 4.007759 1.070000 1.561104 0.000000 11 C 2.164537 2.166012 2.341802 2.683640 3.332236 12 H 2.426496 2.470956 3.294518 3.492377 4.224723 13 H 2.505364 3.041840 2.614035 3.279197 3.524276 14 C 3.524259 2.802903 1.547209 1.837281 2.219321 15 H 3.737152 3.060976 2.616239 2.760300 3.227119 16 H 4.066468 2.890230 1.857409 1.561114 2.243569 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.753299 0.000000 14 C 1.568224 2.147859 2.170467 0.000000 15 H 1.755200 1.727899 2.456053 1.070000 0.000000 16 H 2.419401 2.840125 3.187619 1.070000 1.519672 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.501947 -0.360627 0.048795 2 1 0 2.516297 -0.701184 0.052738 3 6 0 1.205900 0.900611 -0.194416 4 1 0 1.954750 1.599096 -0.504646 5 6 0 0.343622 -1.322126 0.306735 6 1 0 0.629640 -2.291531 -0.044473 7 1 0 0.139537 -1.363120 1.356291 8 6 0 -0.246002 1.317372 -0.028581 9 1 0 -0.153547 1.215537 1.032541 10 1 0 -0.390969 2.376555 0.016316 11 6 0 -0.956312 -0.874520 -0.447038 12 1 0 -1.693581 -1.631491 -0.278725 13 1 0 -0.753257 -0.787047 -1.493946 14 6 0 -1.542829 0.480659 0.080990 15 1 0 -2.411763 -0.133148 0.195423 16 1 0 -1.675062 0.868124 1.069568 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1958430 4.2135780 2.5820742 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1866625771 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.214900487302 A.U. after 14 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.0099 ********************************************************************** 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) (A) Virtual (A) (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 -- -1.43748 -1.18896 -1.14397 -0.90184 -0.84990 Alpha occ. eigenvalues -- -0.68347 -0.62430 -0.56327 -0.55303 -0.52576 Alpha occ. eigenvalues -- -0.48302 -0.47418 -0.46944 -0.42524 -0.41853 Alpha occ. eigenvalues -- -0.35627 -0.33504 Alpha virt. eigenvalues -- 0.04165 0.06837 0.12582 0.14768 0.14972 Alpha virt. eigenvalues -- 0.15460 0.16411 0.17334 0.17681 0.17926 Alpha virt. eigenvalues -- 0.18554 0.18699 0.19237 0.20246 0.20654 Alpha virt. eigenvalues -- 0.21252 0.21952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.185431 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872190 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141196 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864486 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138184 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.919048 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913739 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.077189 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.955120 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912871 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.161612 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.940178 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.895694 0.000000 0.000000 0.000000 14 C 0.000000 4.265123 0.000000 0.000000 15 H 0.000000 0.000000 0.814329 0.000000 16 H 0.000000 0.000000 0.000000 0.943609 Mulliken charges: 1 1 C -0.185431 2 H 0.127810 3 C -0.141196 4 H 0.135514 5 C -0.138184 6 H 0.080952 7 H 0.086261 8 C -0.077189 9 H 0.044880 10 H 0.087129 11 C -0.161612 12 H 0.059822 13 H 0.104306 14 C -0.265123 15 H 0.185671 16 H 0.056391 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.057621 3 C -0.005682 5 C 0.029029 8 C 0.054820 11 C 0.002516 14 C -0.023061 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0147 Y= -0.4857 Z= 0.6896 Tot= 0.8436 N-N= 1.461866625771D+02 E-N=-2.474361145675D+02 KE=-2.164001447791D+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 0.026370144 -0.040610867 -0.004243794 2 1 -0.017748792 -0.010834258 -0.001138229 3 6 0.051290602 -0.004857969 0.036205037 4 1 -0.002660583 0.021624930 0.001366523 5 6 0.005880886 0.047257814 0.037155644 6 1 -0.013903545 -0.030151005 0.012635686 7 1 0.005090211 -0.002904308 -0.034336148 8 6 -0.001073555 0.021562800 0.000070429 9 1 -0.024559056 0.005581150 -0.068691460 10 1 0.015306972 0.038239375 0.032773982 11 6 -0.052307749 0.006169085 -0.062707805 12 1 0.013467424 -0.038619802 -0.000069415 13 1 -0.002402706 0.009243578 0.030686129 14 6 -0.100743763 -0.024832890 0.038540068 15 1 0.084126508 0.018779480 0.039767870 16 1 0.013867002 -0.015647110 -0.058014517 ------------------------------------------------------------------- Cartesian Forces: Max 0.100743763 RMS 0.034287130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070274572 RMS 0.021508830 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00351 0.00519 0.00852 0.01232 0.01584 Eigenvalues --- 0.01688 0.02008 0.03363 0.03908 0.04688 Eigenvalues --- 0.05109 0.05686 0.05913 0.06337 0.08219 Eigenvalues --- 0.08717 0.09039 0.09353 0.11714 0.12177 Eigenvalues --- 0.15998 0.15999 0.16000 0.18079 0.19395 Eigenvalues --- 0.21940 0.25068 0.25389 0.27097 0.29077 Eigenvalues --- 0.29884 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.59687 RFO step: Lambda=-1.40751570D-01 EMin= 3.51121117D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.508 Iteration 1 RMS(Cart)= 0.05478921 RMS(Int)= 0.00379902 Iteration 2 RMS(Cart)= 0.00375588 RMS(Int)= 0.00078941 Iteration 3 RMS(Cart)= 0.00001980 RMS(Int)= 0.00078915 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01901 0.00000 0.01882 0.01882 2.04083 R2 2.49094 0.04470 0.00000 0.03286 0.03286 2.52380 R3 2.88623 -0.02295 0.00000 -0.02267 -0.02278 2.86345 R4 2.02201 0.01878 0.00000 0.01859 0.01859 2.04060 R5 2.87164 -0.02598 0.00000 -0.02895 -0.02876 2.84288 R6 2.02201 0.03550 0.00000 0.03514 0.03514 2.05715 R7 2.02201 0.03482 0.00000 0.03447 0.03447 2.05648 R8 2.96293 -0.02901 0.00000 -0.04047 -0.04026 2.92267 R9 2.02201 0.07027 0.00000 0.06957 0.06957 2.09158 R10 2.02201 0.03808 0.00000 0.03770 0.03770 2.05971 R11 2.92380 0.01213 0.00000 0.01146 0.01151 2.93531 R12 2.02201 0.03930 0.00000 0.03891 0.03891 2.06092 R13 2.02201 0.03177 0.00000 0.03145 0.03145 2.05346 R14 2.96351 0.02080 0.00000 0.02340 0.02308 2.98660 R15 2.02201 0.04031 0.00000 0.03991 0.03991 2.06192 R16 2.02201 0.05216 0.00000 0.05164 0.05164 2.07364 A1 2.11546 0.00236 0.00000 0.00317 0.00327 2.11873 A2 2.11527 -0.01496 0.00000 -0.02604 -0.02597 2.08930 A3 2.05238 0.01256 0.00000 0.02272 0.02248 2.07486 A4 2.11872 0.00554 0.00000 0.01026 0.01016 2.12888 A5 2.04526 0.00984 0.00000 0.01497 0.01503 2.06030 A6 2.11915 -0.01534 0.00000 -0.02507 -0.02518 2.09397 A7 1.88829 0.00266 0.00000 -0.00057 -0.00063 1.88766 A8 1.91179 0.01104 0.00000 0.02344 0.02370 1.93550 A9 1.94751 -0.02251 0.00000 -0.04056 -0.04107 1.90644 A10 1.91584 -0.00284 0.00000 -0.00140 -0.00158 1.91426 A11 1.89913 0.00432 0.00000 0.00503 0.00455 1.90368 A12 1.90114 0.00730 0.00000 0.01404 0.01470 1.91583 A13 1.57036 -0.00846 0.00000 -0.00868 -0.00651 1.56385 A14 1.98833 0.01455 0.00000 0.02503 0.02377 2.01210 A15 2.29194 -0.03277 0.00000 -0.05614 -0.05679 2.23514 A16 1.63515 0.00655 0.00000 0.02033 0.01934 1.65448 A17 1.52150 0.02362 0.00000 0.05651 0.05702 1.57852 A18 2.00291 0.01813 0.00000 0.03082 0.02954 2.03245 A19 1.86888 0.00013 0.00000 0.01421 0.01402 1.88289 A20 1.91386 -0.00979 0.00000 -0.02511 -0.02509 1.88877 A21 1.97676 0.01251 0.00000 0.01069 0.01056 1.98732 A22 1.92037 0.00082 0.00000 -0.00192 -0.00180 1.91858 A23 1.87620 0.00100 0.00000 0.00973 0.00950 1.88570 A24 1.90685 -0.00443 0.00000 -0.00663 -0.00668 1.90017 A25 1.70116 0.01220 0.00000 0.02398 0.02404 1.72520 A26 1.54398 0.01274 0.00000 0.03472 0.03691 1.58089 A27 1.41417 0.03998 0.00000 0.10250 0.10386 1.51802 A28 2.30531 -0.01801 0.00000 -0.03662 -0.03802 2.26729 A29 1.57936 -0.01171 0.00000 -0.00776 -0.00344 1.57592 A30 3.11533 0.05218 0.00000 0.12648 0.12790 3.24323 A31 3.09233 0.05101 0.00000 0.15680 0.15574 3.24807 D1 0.12357 0.00181 0.00000 0.00078 0.00116 0.12473 D2 -3.02806 0.00642 0.00000 0.01874 0.01946 -3.00860 D3 -3.00438 0.00561 0.00000 0.01291 0.01366 -2.99072 D4 0.12717 0.01022 0.00000 0.03087 0.03197 0.15914 D5 -0.52733 -0.00115 0.00000 -0.00302 -0.00275 -0.53008 D6 1.56060 0.00339 0.00000 0.00854 0.00895 1.56956 D7 -2.61599 0.00539 0.00000 0.01563 0.01606 -2.59993 D8 2.60062 -0.00481 0.00000 -0.01491 -0.01480 2.58582 D9 -1.59463 -0.00026 0.00000 -0.00335 -0.00310 -1.59773 D10 0.51196 0.00173 0.00000 0.00374 0.00400 0.51596 D11 1.23485 0.00740 0.00000 0.01252 0.01278 1.24763 D12 2.87586 0.01124 0.00000 0.03167 0.03186 2.90771 D13 -0.26991 -0.01855 0.00000 -0.05844 -0.05763 -0.32754 D14 -1.91679 0.01214 0.00000 0.03070 0.03092 -1.88587 D15 -0.27578 0.01599 0.00000 0.04985 0.05000 -0.22578 D16 2.86164 -0.01380 0.00000 -0.04026 -0.03949 2.82215 D17 3.06781 -0.01240 0.00000 -0.03975 -0.03985 3.02797 D18 0.98468 -0.00804 0.00000 -0.03183 -0.03182 0.95286 D19 -1.15025 -0.00381 0.00000 -0.01225 -0.01217 -1.16242 D20 0.98556 -0.00469 0.00000 -0.01743 -0.01743 0.96813 D21 -1.09757 -0.00032 0.00000 -0.00952 -0.00941 -1.10698 D22 3.05069 0.00390 0.00000 0.01007 0.01024 3.06093 D23 -1.10256 -0.00808 0.00000 -0.02694 -0.02704 -1.12960 D24 3.09749 -0.00372 0.00000 -0.01903 -0.01902 3.07847 D25 0.96256 0.00050 0.00000 0.00056 0.00063 0.96319 D26 -0.27395 0.02078 0.00000 0.04787 0.04698 -0.22697 D27 2.03468 0.00552 0.00000 0.01811 0.01787 2.05255 D28 -1.80078 0.00835 0.00000 0.00466 0.00579 -1.79499 D29 0.50785 -0.00691 0.00000 -0.02510 -0.02332 0.48452 D30 2.86344 -0.00922 0.00000 -0.04285 -0.04341 2.82003 D31 -1.11112 -0.02448 0.00000 -0.07261 -0.07252 -1.18364 D32 0.91174 0.01327 0.00000 0.02000 0.01962 0.93137 D33 -2.18059 -0.03774 0.00000 -0.13680 -0.13611 -2.31671 D34 -0.74111 -0.01157 0.00000 -0.04176 -0.04230 -0.78341 D35 2.97261 0.02143 0.00000 0.05022 0.04997 3.02258 D36 -0.11972 -0.02958 0.00000 -0.10658 -0.10577 -0.22549 D37 1.31976 -0.00342 0.00000 -0.01155 -0.01196 1.30780 D38 -1.22709 0.02051 0.00000 0.04985 0.04954 -1.17755 D39 1.96376 -0.03050 0.00000 -0.10696 -0.10620 1.85756 D40 -2.87994 -0.00433 0.00000 -0.01192 -0.01238 -2.89232 Item Value Threshold Converged? Maximum Force 0.070275 0.000450 NO RMS Force 0.021509 0.000300 NO Maximum Displacement 0.198728 0.001800 NO RMS Displacement 0.055553 0.001200 NO Predicted change in Energy=-6.483289D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.575874 -0.135122 -0.021354 2 1 0 -2.643405 -0.288467 0.034977 3 6 0 -1.035011 1.070505 0.172518 4 1 0 -1.622268 1.914270 0.503033 5 6 0 -0.661350 -1.312549 -0.292219 6 1 0 -1.125298 -2.205133 0.123820 7 1 0 -0.505243 -1.444936 -1.361039 8 6 0 0.436200 1.236913 -0.093990 9 1 0 0.241262 1.151389 -1.180142 10 1 0 0.786359 2.267815 -0.145166 11 6 0 0.696386 -1.074940 0.409273 12 1 0 1.293218 -1.981083 0.299340 13 1 0 0.505957 -0.882313 1.461615 14 6 0 1.523160 0.131436 -0.189801 15 1 0 2.385688 -0.536827 -0.193308 16 1 0 1.719663 0.399724 -1.235521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079959 0.000000 3 C 1.335536 2.110131 0.000000 4 H 2.115926 2.472619 1.079838 0.000000 5 C 1.515274 2.254849 2.456532 3.459502 0.000000 6 H 2.123450 2.446662 3.277244 4.166565 1.088597 7 H 2.157919 2.803216 2.993308 4.000846 1.088242 8 C 2.436431 3.439096 1.504387 2.247786 2.782745 9 H 2.509957 3.445432 1.861479 2.624464 2.770217 10 H 3.371881 4.281391 2.202695 2.519254 3.864776 11 C 2.496370 3.451499 2.767079 3.784221 1.546608 12 H 3.426675 4.293232 3.840432 4.869838 2.148771 13 H 2.662989 3.508052 2.801758 3.642677 2.150266 14 C 3.115034 4.193699 2.749067 3.681336 2.620623 15 H 3.985587 5.040394 3.797174 4.749366 3.145785 16 H 3.552580 4.596100 3.165557 4.060163 3.080733 6 7 8 9 10 6 H 0.000000 7 H 1.779656 0.000000 8 C 3.785948 3.111919 0.000000 9 H 3.851499 2.707562 1.106817 0.000000 10 H 4.871761 4.114742 1.089949 1.617008 0.000000 11 C 2.162719 2.171362 2.380260 2.773070 3.389618 12 H 2.435205 2.505749 3.353309 3.620477 4.302048 13 H 2.490089 3.050647 2.629808 3.344381 3.547348 14 C 3.545736 2.823325 1.553301 1.914247 2.260306 15 H 3.900107 3.247420 2.637522 2.902150 3.228961 16 H 4.089852 2.892876 1.910826 1.659438 2.355778 11 12 13 14 15 11 C 0.000000 12 H 1.090590 0.000000 13 H 1.086643 1.782683 0.000000 14 C 1.580439 2.180566 2.188508 0.000000 15 H 1.872541 1.876717 2.528146 1.091119 0.000000 16 H 2.434559 2.864593 3.223545 1.097325 1.551427 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.498502 -0.254113 0.049662 2 1 0 2.544078 -0.524380 0.043505 3 6 0 1.101341 0.995213 -0.205489 4 1 0 1.790105 1.757619 -0.537744 5 6 0 0.450319 -1.314640 0.319200 6 1 0 0.829023 -2.266898 -0.047994 7 1 0 0.239507 -1.390196 1.384151 8 6 0 -0.351834 1.329947 -0.006957 9 1 0 -0.209509 1.263474 1.088656 10 1 0 -0.588248 2.393943 -0.003730 11 6 0 -0.844999 -0.956825 -0.446382 12 1 0 -1.541624 -1.788210 -0.332804 13 1 0 -0.594110 -0.824548 -1.495358 14 6 0 -1.556619 0.353224 0.078171 15 1 0 -2.486875 -0.216891 0.066600 16 1 0 -1.762613 0.679248 1.105495 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0233991 4.3096222 2.5850737 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6626294463 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999196 -0.001303 0.002755 -0.039964 Ang= -4.59 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.151945757021 A.U. after 11 cycles NFock= 10 Conv=0.71D-08 -V/T= 1.0070 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 0.020010958 -0.015720716 -0.002342705 2 1 -0.010816116 -0.006670236 -0.000351732 3 6 0.032383516 -0.018958842 0.029995777 4 1 -0.001685781 0.013452428 -0.000323653 5 6 0.003399705 0.037030436 0.026098146 6 1 -0.008373875 -0.019168101 0.006580468 7 1 0.001939395 -0.001427927 -0.020439976 8 6 0.009090452 0.014437802 -0.021594138 9 1 -0.012347482 0.008612086 -0.040930750 10 1 0.010748264 0.018680088 0.030696039 11 6 -0.021376181 0.006630673 -0.053921958 12 1 0.008007673 -0.020443602 0.000826441 13 1 0.000994936 0.006908768 0.019610568 14 6 -0.089757581 -0.034626577 0.018465909 15 1 0.053811440 0.033367861 0.043472479 16 1 0.003970677 -0.022104142 -0.035840916 ------------------------------------------------------------------- Cartesian Forces: Max 0.089757581 RMS 0.025799587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045742114 RMS 0.015273748 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.30D-02 DEPred=-6.48D-02 R= 9.71D-01 TightC=F SS= 1.41D+00 RLast= 4.05D-01 DXNew= 5.0454D-01 1.2164D+00 Trust test= 9.71D-01 RLast= 4.05D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10274441 RMS(Int)= 0.01941317 Iteration 2 RMS(Cart)= 0.02142571 RMS(Int)= 0.00470168 Iteration 3 RMS(Cart)= 0.00098917 RMS(Int)= 0.00459393 Iteration 4 RMS(Cart)= 0.00000443 RMS(Int)= 0.00459393 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00459393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04083 0.01162 0.03764 0.00000 0.03764 2.07846 R2 2.52380 0.01638 0.06571 0.00000 0.06520 2.58900 R3 2.86345 -0.01602 -0.04555 0.00000 -0.04640 2.81706 R4 2.04060 0.01133 0.03718 0.00000 0.03718 2.07778 R5 2.84288 -0.01664 -0.05753 0.00000 -0.05641 2.78647 R6 2.05715 0.02180 0.07029 0.00000 0.07029 2.12744 R7 2.05648 0.02053 0.06895 0.00000 0.06895 2.12542 R8 2.92267 -0.02068 -0.08052 0.00000 -0.07868 2.84399 R9 2.09158 0.04168 0.13915 0.00000 0.13915 2.23073 R10 2.05971 0.01968 0.07540 0.00000 0.07540 2.13510 R11 2.93531 -0.00604 0.02302 0.00000 0.02318 2.95849 R12 2.06092 0.02128 0.07782 0.00000 0.07782 2.13874 R13 2.05346 0.02004 0.06290 0.00000 0.06290 2.11636 R14 2.98660 -0.00762 0.04616 0.00000 0.04447 3.03107 R15 2.06192 0.02196 0.07982 0.00000 0.07982 2.14174 R16 2.07364 0.02946 0.10327 0.00000 0.10327 2.17691 A1 2.11873 0.00169 0.00655 0.00000 0.00753 2.12626 A2 2.08930 -0.00902 -0.05194 0.00000 -0.05131 2.03800 A3 2.07486 0.00728 0.04496 0.00000 0.04291 2.11777 A4 2.12888 0.00254 0.02032 0.00000 0.01989 2.14877 A5 2.06030 0.00802 0.03007 0.00000 0.03041 2.09071 A6 2.09397 -0.01059 -0.05036 0.00000 -0.05115 2.04283 A7 1.88766 0.00214 -0.00126 0.00000 -0.00185 1.88581 A8 1.93550 0.00808 0.04741 0.00000 0.04849 1.98399 A9 1.90644 -0.01746 -0.08215 0.00000 -0.08417 1.82227 A10 1.91426 -0.00278 -0.00316 0.00000 -0.00412 1.91014 A11 1.90368 0.00301 0.00910 0.00000 0.00600 1.90968 A12 1.91583 0.00681 0.02939 0.00000 0.03297 1.94880 A13 1.56385 -0.00076 -0.01302 0.00000 0.00017 1.56403 A14 2.01210 0.01267 0.04754 0.00000 0.03866 2.05076 A15 2.23514 -0.02694 -0.11359 0.00000 -0.11642 2.11872 A16 1.65448 0.00424 0.03868 0.00000 0.03247 1.68695 A17 1.57852 0.01665 0.11404 0.00000 0.11584 1.69436 A18 2.03245 0.01230 0.05909 0.00000 0.04992 2.08237 A19 1.88289 0.00449 0.02803 0.00000 0.02661 1.90951 A20 1.88877 -0.00719 -0.05019 0.00000 -0.04964 1.83913 A21 1.98732 0.00665 0.02113 0.00000 0.02004 2.00737 A22 1.91858 0.00019 -0.00360 0.00000 -0.00294 1.91564 A23 1.88570 -0.00138 0.01900 0.00000 0.01788 1.90358 A24 1.90017 -0.00274 -0.01336 0.00000 -0.01364 1.88653 A25 1.72520 0.01469 0.04808 0.00000 0.04757 1.77277 A26 1.58089 0.00958 0.07382 0.00000 0.08622 1.66711 A27 1.51802 0.03105 0.20771 0.00000 0.21509 1.73311 A28 2.26729 -0.01861 -0.07603 0.00000 -0.08195 2.18534 A29 1.57592 -0.00356 -0.00688 0.00000 0.01732 1.59324 A30 3.24323 0.04574 0.25579 0.00000 0.26265 3.50588 A31 3.24807 0.04330 0.31148 0.00000 0.30525 3.55332 D1 0.12473 0.00050 0.00231 0.00000 0.00449 0.12922 D2 -3.00860 0.00572 0.03893 0.00000 0.04268 -2.96592 D3 -2.99072 0.00291 0.02732 0.00000 0.03165 -2.95906 D4 0.15914 0.00812 0.06394 0.00000 0.06985 0.22899 D5 -0.53008 -0.00051 -0.00549 0.00000 -0.00381 -0.53389 D6 1.56956 0.00230 0.01791 0.00000 0.02022 1.58977 D7 -2.59993 0.00448 0.03212 0.00000 0.03439 -2.56554 D8 2.58582 -0.00271 -0.02961 0.00000 -0.02885 2.55697 D9 -1.59773 0.00010 -0.00620 0.00000 -0.00482 -1.60255 D10 0.51596 0.00228 0.00800 0.00000 0.00936 0.52532 D11 1.24763 0.00365 0.02557 0.00000 0.02705 1.27467 D12 2.90771 0.00843 0.06372 0.00000 0.06524 2.97295 D13 -0.32754 -0.01700 -0.11526 0.00000 -0.10931 -0.43685 D14 -1.88587 0.00869 0.06185 0.00000 0.06264 -1.82323 D15 -0.22578 0.01348 0.10000 0.00000 0.10083 -0.12495 D16 2.82215 -0.01196 -0.07898 0.00000 -0.07371 2.74844 D17 3.02797 -0.00870 -0.07969 0.00000 -0.07981 2.94816 D18 0.95286 -0.00746 -0.06364 0.00000 -0.06319 0.88968 D19 -1.16242 -0.00315 -0.02434 0.00000 -0.02354 -1.18596 D20 0.96813 -0.00296 -0.03487 0.00000 -0.03497 0.93316 D21 -1.10698 -0.00171 -0.01882 0.00000 -0.01834 -1.12532 D22 3.06093 0.00260 0.02048 0.00000 0.02131 3.08223 D23 -1.12960 -0.00556 -0.05408 0.00000 -0.05455 -1.18416 D24 3.07847 -0.00431 -0.03804 0.00000 -0.03793 3.04055 D25 0.96319 0.00000 0.00127 0.00000 0.00172 0.96492 D26 -0.22697 0.01594 0.09397 0.00000 0.08756 -0.13941 D27 2.05255 0.00112 0.03574 0.00000 0.03625 2.08880 D28 -1.79499 0.00401 0.01158 0.00000 0.01693 -1.77806 D29 0.48452 -0.01081 -0.04665 0.00000 -0.03437 0.45015 D30 2.82003 -0.00976 -0.08681 0.00000 -0.09080 2.72923 D31 -1.18364 -0.02459 -0.14504 0.00000 -0.14210 -1.32574 D32 0.93137 0.00849 0.03925 0.00000 0.03725 0.96862 D33 -2.31671 -0.03481 -0.27223 0.00000 -0.26800 -2.58471 D34 -0.78341 -0.01185 -0.08460 0.00000 -0.08661 -0.87002 D35 3.02258 0.01738 0.09993 0.00000 0.09827 3.12085 D36 -0.22549 -0.02592 -0.21155 0.00000 -0.20699 -0.43248 D37 1.30780 -0.00296 -0.02391 0.00000 -0.02559 1.28221 D38 -1.17755 0.01526 0.09908 0.00000 0.09716 -1.08039 D39 1.85756 -0.02804 -0.21240 0.00000 -0.20810 1.64947 D40 -2.89232 -0.00508 -0.02477 0.00000 -0.02670 -2.91903 Item Value Threshold Converged? Maximum Force 0.045742 0.000450 NO RMS Force 0.015274 0.000300 NO Maximum Displacement 0.483061 0.001800 NO RMS Displacement 0.114954 0.001200 NO Predicted change in Energy=-7.449359D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520169 -0.172265 -0.007515 2 1 0 -2.602525 -0.339183 0.094320 3 6 0 -0.954941 1.056480 0.210899 4 1 0 -1.516015 1.913216 0.611061 5 6 0 -0.684477 -1.363853 -0.329991 6 1 0 -1.178780 -2.269033 0.121362 7 1 0 -0.538523 -1.527959 -1.433067 8 6 0 0.455758 1.288518 -0.150137 9 1 0 0.154693 1.292150 -1.291544 10 1 0 0.836040 2.351748 -0.111640 11 6 0 0.622106 -1.105673 0.370819 12 1 0 1.250263 -2.046970 0.354041 13 1 0 0.347734 -0.852388 1.426665 14 6 0 1.482917 0.109409 -0.225259 15 1 0 2.524783 -0.281202 -0.009767 16 1 0 1.740580 0.257687 -1.338213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099876 0.000000 3 C 1.370037 2.162406 0.000000 4 H 2.175290 2.553591 1.099514 0.000000 5 C 1.490723 2.215604 2.494740 3.509447 0.000000 6 H 2.128283 2.398354 3.334240 4.224303 1.125791 7 H 2.198575 2.829523 3.091173 4.120150 1.124726 8 C 2.461405 3.473077 1.474537 2.203987 2.892673 9 H 2.568736 3.490576 1.882594 2.607086 2.946717 10 H 3.454447 4.371185 2.233688 2.499354 4.020614 11 C 2.367219 3.325989 2.680962 3.707151 1.504975 12 H 3.364600 4.222318 3.809832 4.837503 2.162814 13 H 2.451225 3.277584 2.611289 3.433270 2.100690 14 C 3.024116 4.122403 2.651476 3.598158 2.622797 15 H 4.046419 5.128692 3.734510 4.639930 3.402062 16 H 3.547971 4.612046 3.209930 4.140756 3.086552 6 7 8 9 10 6 H 0.000000 7 H 1.837217 0.000000 8 C 3.924486 3.250700 0.000000 9 H 4.056658 2.907506 1.180450 0.000000 10 H 5.046326 4.322930 1.129847 1.726023 0.000000 11 C 2.158431 2.186182 2.455853 2.954908 3.497469 12 H 2.450246 2.581256 3.465677 3.880457 4.442652 13 H 2.457834 3.069188 2.661100 3.467704 3.587661 14 C 3.586330 2.868100 1.565566 2.073648 2.336544 15 H 4.205359 3.600560 2.600883 3.120211 3.129641 16 H 4.127631 2.896868 2.030986 1.894024 2.589935 11 12 13 14 15 11 C 0.000000 12 H 1.131770 0.000000 13 H 1.119930 1.841767 0.000000 14 C 1.603973 2.244925 2.223184 0.000000 15 H 2.108264 2.207871 2.670043 1.133358 0.000000 16 H 2.455713 2.900962 3.288896 1.151974 1.634058 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.353084 0.570877 0.048308 2 1 0 2.395231 0.921064 0.016273 3 6 0 0.301799 1.405103 -0.227135 4 1 0 0.430815 2.428495 -0.607866 5 6 0 1.139384 -0.875156 0.340840 6 1 0 2.021494 -1.446683 -0.062452 7 1 0 1.015833 -1.100977 1.435714 8 6 0 -1.077544 0.958854 0.042188 9 1 0 -0.884430 1.086916 1.199672 10 1 0 -1.900295 1.728917 -0.039282 11 6 0 -0.092730 -1.237822 -0.443581 12 1 0 -0.218179 -2.362610 -0.448001 13 1 0 0.100685 -0.874359 -1.485084 14 6 0 -1.451032 -0.561135 0.075882 15 1 0 -2.181281 -1.384145 -0.195945 16 1 0 -1.817632 -0.560948 1.167966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8084880 4.4359691 2.5965094 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.8233911810 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956270 -0.005061 0.003528 -0.292421 Ang= -34.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.790819642432E-01 A.U. after 12 cycles NFock= 11 Conv=0.30D-08 -V/T= 1.0037 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 0.000443091 0.032786354 0.001767741 2 1 0.001802100 0.001543766 0.000846144 3 6 -0.007340613 -0.040517809 0.019435965 4 1 -0.001038806 -0.001627279 -0.003993152 5 6 -0.004649831 0.013252405 0.002013251 6 1 0.001660475 -0.000554234 -0.004709650 7 1 -0.003008202 0.002171620 0.004381993 8 6 0.022465718 0.003525640 -0.053591731 9 1 0.010591114 0.007338184 0.002975552 10 1 0.002085624 -0.014675041 0.023364008 11 6 0.040996005 0.005161612 -0.026588749 12 1 -0.003016186 0.008602199 0.000674260 13 1 0.010732566 0.001069820 0.002616841 14 6 -0.054645581 -0.030559720 -0.004963934 15 1 -0.005306380 0.037645426 0.030865593 16 1 -0.011771093 -0.025162943 0.004905868 ------------------------------------------------------------------- Cartesian Forces: Max 0.054645581 RMS 0.019108411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050344170 RMS 0.011289420 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00348 0.00567 0.01016 0.01296 0.01815 Eigenvalues --- 0.01986 0.02329 0.03389 0.04593 0.04731 Eigenvalues --- 0.05144 0.05961 0.06259 0.06908 0.07955 Eigenvalues --- 0.08162 0.08491 0.09160 0.11031 0.11651 Eigenvalues --- 0.15372 0.15985 0.16040 0.18193 0.18989 Eigenvalues --- 0.21582 0.24904 0.26396 0.27542 0.29019 Eigenvalues --- 0.30311 0.35242 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.38229 0.60797 RFO step: Lambda=-7.48630180D-02 EMin= 3.48412444D-03 Quartic linear search produced a step of 0.49489. Iteration 1 RMS(Cart)= 0.08854731 RMS(Int)= 0.03148482 Iteration 2 RMS(Cart)= 0.03183673 RMS(Int)= 0.00550853 Iteration 3 RMS(Cart)= 0.00228820 RMS(Int)= 0.00495858 Iteration 4 RMS(Cart)= 0.00000683 RMS(Int)= 0.00495857 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00495857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07846 -0.00193 0.01863 -0.01979 -0.00116 2.07730 R2 2.58900 -0.03277 0.03227 -0.07855 -0.04914 2.53986 R3 2.81706 0.00508 -0.02296 0.03748 0.01151 2.82857 R4 2.07778 -0.00219 0.01840 -0.02023 -0.00183 2.07596 R5 2.78647 0.00544 -0.02792 0.03729 0.01038 2.79685 R6 2.12744 -0.00217 0.03478 -0.03328 0.00151 2.12894 R7 2.12542 -0.00500 0.03412 -0.03975 -0.00563 2.11980 R8 2.84399 0.00535 -0.03894 0.05945 0.02287 2.86686 R9 2.23073 -0.00556 0.06886 -0.06850 0.00036 2.23109 R10 2.13510 -0.01231 0.03731 -0.06005 -0.02274 2.11236 R11 2.95849 -0.03331 0.01147 -0.11602 -0.10253 2.85596 R12 2.13874 -0.00884 0.03851 -0.05234 -0.01383 2.12491 R13 2.11636 0.00008 0.03113 -0.02475 0.00638 2.12274 R14 3.03107 -0.05034 0.02201 -0.18305 -0.16089 2.87018 R15 2.14174 -0.01198 0.03950 -0.06133 -0.02183 2.11990 R16 2.17691 -0.01061 0.05111 -0.06708 -0.01597 2.16094 A1 2.12626 0.00072 0.00373 0.00180 0.00755 2.13382 A2 2.03800 0.00360 -0.02539 0.03686 0.01329 2.05129 A3 2.11777 -0.00434 0.02124 -0.03931 -0.02246 2.09531 A4 2.14877 -0.00265 0.00984 -0.01504 -0.00589 2.14288 A5 2.09071 0.00195 0.01505 -0.01115 0.00463 2.09534 A6 2.04283 0.00050 -0.02531 0.02509 -0.00137 2.04145 A7 1.88581 0.00040 -0.00092 -0.00050 -0.00135 1.88445 A8 1.98399 0.00040 0.02400 -0.02023 0.00348 1.98747 A9 1.82227 -0.00241 -0.04165 0.03062 -0.01103 1.81124 A10 1.91014 -0.00178 -0.00204 -0.00817 -0.01045 1.89969 A11 1.90968 0.00041 0.00297 -0.00192 0.00012 1.90979 A12 1.94880 0.00295 0.01632 0.00183 0.01887 1.96767 A13 1.56403 0.00777 0.00009 0.08985 0.09911 1.66314 A14 2.05076 0.00783 0.01913 0.01027 0.01294 2.06370 A15 2.11872 -0.01056 -0.05761 -0.01786 -0.07946 2.03927 A16 1.68695 0.00213 0.01607 0.02846 0.04062 1.72757 A17 1.69436 0.00492 0.05733 0.00953 0.07085 1.76521 A18 2.08237 -0.00123 0.02470 -0.02606 -0.01410 2.06827 A19 1.90951 0.01271 0.01317 0.07656 0.08816 1.99767 A20 1.83913 0.00003 -0.02457 0.01473 -0.00967 1.82945 A21 2.00737 -0.00795 0.00992 -0.05872 -0.05063 1.95674 A22 1.91564 -0.00251 -0.00145 -0.01402 -0.01570 1.89994 A23 1.90358 -0.00174 0.00885 -0.00107 0.00896 1.91254 A24 1.88653 -0.00066 -0.00675 -0.01810 -0.02657 1.85996 A25 1.77277 0.01779 0.02354 0.07717 0.10253 1.87530 A26 1.66711 0.00179 0.04267 0.03694 0.09442 1.76153 A27 1.73311 0.01083 0.10644 0.06854 0.18084 1.91395 A28 2.18534 -0.01391 -0.04056 -0.07594 -0.12426 2.06108 A29 1.59324 0.00752 0.00857 0.08694 0.11981 1.71305 A30 3.50588 0.02861 0.12999 0.14571 0.28336 3.78925 A31 3.55332 0.02435 0.15107 0.21670 0.36188 3.91521 D1 0.12922 -0.00190 0.00222 -0.00869 -0.00499 0.12422 D2 -2.96592 0.00331 0.02112 0.01958 0.04134 -2.92457 D3 -2.95906 -0.00162 0.01567 0.00513 0.02363 -2.93543 D4 0.22899 0.00359 0.03457 0.03341 0.06996 0.29895 D5 -0.53389 0.00137 -0.00189 0.02668 0.02570 -0.50819 D6 1.58977 -0.00034 0.01001 0.00272 0.01372 1.60349 D7 -2.56554 0.00190 0.01702 0.01405 0.03153 -2.53401 D8 2.55697 0.00103 -0.01428 0.01264 -0.00169 2.55528 D9 -1.60255 -0.00068 -0.00238 -0.01132 -0.01368 -1.61623 D10 0.52532 0.00157 0.00463 0.00000 0.00413 0.52946 D11 1.27467 -0.00314 0.01338 -0.00616 0.00698 1.28166 D12 2.97295 0.00381 0.03229 0.07367 0.10925 3.08220 D13 -0.43685 -0.01285 -0.05410 -0.07121 -0.11978 -0.55663 D14 -1.82323 0.00185 0.03100 0.02142 0.05082 -1.77241 D15 -0.12495 0.00879 0.04990 0.10125 0.15308 0.02813 D16 2.74844 -0.00786 -0.03648 -0.04364 -0.07595 2.67249 D17 2.94816 -0.00203 -0.03950 -0.00807 -0.04617 2.90199 D18 0.88968 -0.00543 -0.03127 -0.03780 -0.06789 0.82178 D19 -1.18596 -0.00009 -0.01165 0.00819 -0.00300 -1.18896 D20 0.93316 -0.00143 -0.01731 -0.02233 -0.03906 0.89410 D21 -1.12532 -0.00484 -0.00908 -0.05206 -0.06078 -1.18610 D22 3.08223 0.00051 0.01054 -0.00607 0.00411 3.08634 D23 -1.18416 -0.00141 -0.02700 -0.01194 -0.03838 -1.22253 D24 3.04055 -0.00481 -0.01877 -0.04167 -0.06010 2.98045 D25 0.96492 0.00053 0.00085 0.00432 0.00479 0.96971 D26 -0.13941 0.00384 0.04333 0.02096 0.05737 -0.08204 D27 2.08880 -0.00531 0.01794 -0.02549 -0.00158 2.08722 D28 -1.77806 -0.00665 0.00838 -0.08829 -0.08121 -1.85928 D29 0.45015 -0.01580 -0.01701 -0.13474 -0.14016 0.30999 D30 2.72923 -0.01179 -0.04494 -0.12102 -0.16826 2.56097 D31 -1.32574 -0.02094 -0.07033 -0.16748 -0.22720 -1.55294 D32 0.96862 -0.00192 0.01843 -0.03099 -0.01252 0.95609 D33 -2.58471 -0.02627 -0.13263 -0.24769 -0.37441 -2.95912 D34 -0.87002 -0.01260 -0.04286 -0.10859 -0.14858 -1.01860 D35 3.12085 0.00774 0.04863 0.02676 0.07333 -3.08901 D36 -0.43248 -0.01661 -0.10244 -0.18994 -0.28855 -0.72103 D37 1.28221 -0.00294 -0.01267 -0.05085 -0.06272 1.21949 D38 -1.08039 0.00335 0.04808 -0.00117 0.04441 -1.03599 D39 1.64947 -0.02100 -0.10299 -0.21788 -0.31748 1.33199 D40 -2.91903 -0.00733 -0.01322 -0.07878 -0.09164 -3.01067 Item Value Threshold Converged? Maximum Force 0.050344 0.000450 NO RMS Force 0.011289 0.000300 NO Maximum Displacement 0.676525 0.001800 NO RMS Displacement 0.113782 0.001200 NO Predicted change in Energy=-6.386049D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513837 -0.165066 0.000733 2 1 0 -2.593589 -0.315573 0.141649 3 6 0 -0.917509 1.016291 0.235718 4 1 0 -1.443052 1.868172 0.688389 5 6 0 -0.691053 -1.359878 -0.367911 6 1 0 -1.188751 -2.272234 0.066951 7 1 0 -0.571253 -1.504926 -1.473772 8 6 0 0.469556 1.250893 -0.224177 9 1 0 0.189891 1.351293 -1.366816 10 1 0 0.915796 2.263197 -0.064119 11 6 0 0.629967 -1.120773 0.338670 12 1 0 1.302546 -2.020693 0.385329 13 1 0 0.346878 -0.824442 1.384551 14 6 0 1.390658 0.053071 -0.253183 15 1 0 2.431905 0.076799 0.163572 16 1 0 1.661290 0.014551 -1.363551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099260 0.000000 3 C 1.344035 2.142885 0.000000 4 H 2.147542 2.528122 1.098548 0.000000 5 C 1.496812 2.229319 2.462078 3.478732 0.000000 6 H 2.133125 2.409910 3.304005 4.194498 1.126589 7 H 2.204055 2.848507 3.065744 4.100338 1.121749 8 C 2.447319 3.459841 1.480030 2.207234 2.860733 9 H 2.659365 3.577942 1.976531 2.675357 3.020648 10 H 3.435663 4.359837 2.237338 2.507284 3.975038 11 C 2.371386 3.328434 2.640516 3.654245 1.517076 12 H 3.394596 4.259892 3.764877 4.770055 2.231252 13 H 2.410807 3.232661 2.511333 3.307365 2.105972 14 C 2.923721 4.020698 2.548421 3.494433 2.518552 15 H 3.956500 5.040836 3.479429 4.301133 3.478417 16 H 3.460486 4.525328 3.195519 4.157319 2.900667 6 7 8 9 10 6 H 0.000000 7 H 1.828632 0.000000 8 C 3.904762 3.199893 0.000000 9 H 4.133556 2.957831 1.180643 0.000000 10 H 5.001643 4.289195 1.117814 1.748007 0.000000 11 C 2.169661 2.208042 2.442812 3.035368 3.419824 12 H 2.524123 2.689497 3.430546 3.959584 4.324731 13 H 2.488037 3.078317 2.628702 3.511195 3.457720 14 C 3.487532 2.786805 1.511307 2.089832 2.268458 15 H 4.316995 3.768516 2.319409 2.998841 2.670350 16 H 3.924086 2.702814 2.060811 1.987939 2.701980 11 12 13 14 15 11 C 0.000000 12 H 1.124453 0.000000 13 H 1.123307 1.828322 0.000000 14 C 1.518832 2.171626 2.131121 0.000000 15 H 2.170673 2.392510 2.578830 1.121804 0.000000 16 H 2.291319 2.707305 3.159692 1.143522 1.711674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.265175 0.725518 0.030333 2 1 0 2.254853 1.199137 -0.037458 3 6 0 0.131171 1.389890 -0.250869 4 1 0 0.125131 2.404248 -0.672591 5 6 0 1.218024 -0.735901 0.350458 6 1 0 2.160982 -1.208933 -0.044856 7 1 0 1.133309 -0.958018 1.446728 8 6 0 -1.179348 0.807017 0.114218 9 1 0 -1.069266 1.008455 1.272329 10 1 0 -2.099629 1.410667 -0.081223 11 6 0 0.028591 -1.241559 -0.443947 12 1 0 -0.031829 -2.361090 -0.529946 13 1 0 0.162183 -0.805238 -1.470396 14 6 0 -1.286659 -0.700263 0.088935 15 1 0 -2.141560 -1.240689 -0.396379 16 1 0 -1.555898 -0.916743 1.179022 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9280455 4.5639762 2.7004038 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8872026337 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998384 -0.003257 -0.004970 -0.056519 Ang= -6.52 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.205417493669E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0010 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 -0.006619114 0.001582115 -0.002306784 2 1 0.001478993 -0.000556114 0.001135997 3 6 0.000093601 -0.000446515 0.009481898 4 1 -0.001298456 0.000573328 -0.002722650 5 6 -0.004698111 0.003694669 0.007265139 6 1 0.002235243 0.000322180 -0.004373400 7 1 -0.000855505 0.002672692 0.003826161 8 6 -0.008998258 0.014111356 -0.048376296 9 1 0.007639031 0.005593390 0.010801644 10 1 0.001079534 -0.008536201 0.018448367 11 6 0.020356775 -0.008250069 -0.005847314 12 1 -0.006805114 0.001430091 -0.003271648 13 1 0.007288126 -0.004865403 0.006677036 14 6 0.002835020 -0.001447300 -0.011107103 15 1 -0.008800991 0.012321691 0.013165585 16 1 -0.004930774 -0.018199911 0.007203368 ------------------------------------------------------------------- Cartesian Forces: Max 0.048376296 RMS 0.010380173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013597054 RMS 0.004866981 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -5.85D-02 DEPred=-6.39D-02 R= 9.17D-01 TightC=F SS= 1.41D+00 RLast= 9.65D-01 DXNew= 8.4853D-01 2.8937D+00 Trust test= 9.17D-01 RLast= 9.65D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00343 0.00607 0.01090 0.01292 0.01835 Eigenvalues --- 0.02067 0.02693 0.03374 0.04655 0.05237 Eigenvalues --- 0.05274 0.06030 0.06461 0.06928 0.07738 Eigenvalues --- 0.08058 0.08482 0.09485 0.10426 0.11463 Eigenvalues --- 0.13972 0.15953 0.15960 0.18067 0.19180 Eigenvalues --- 0.21655 0.24766 0.26284 0.28757 0.29250 Eigenvalues --- 0.30165 0.34737 0.37209 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37254 Eigenvalues --- 0.38134 0.61048 RFO step: Lambda=-2.15771357D-02 EMin= 3.43133054D-03 Quartic linear search produced a step of 0.44845. Iteration 1 RMS(Cart)= 0.07922490 RMS(Int)= 0.01705639 Iteration 2 RMS(Cart)= 0.01381012 RMS(Int)= 0.00532844 Iteration 3 RMS(Cart)= 0.00030869 RMS(Int)= 0.00531846 Iteration 4 RMS(Cart)= 0.00000183 RMS(Int)= 0.00531846 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00531846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07730 -0.00123 -0.00052 -0.00319 -0.00371 2.07359 R2 2.53986 0.00285 -0.02204 0.01904 -0.00601 2.53385 R3 2.82857 0.00513 0.00516 0.00983 0.01064 2.83920 R4 2.07596 -0.00006 -0.00082 0.00101 0.00019 2.07615 R5 2.79685 0.00515 0.00466 0.01573 0.02249 2.81934 R6 2.12894 -0.00294 0.00068 -0.00946 -0.00879 2.12016 R7 2.11980 -0.00421 -0.00252 -0.01108 -0.01360 2.10620 R8 2.86686 0.00373 0.01026 0.01341 0.02508 2.89194 R9 2.23109 -0.01179 0.00016 -0.03775 -0.03759 2.19350 R10 2.11236 -0.00466 -0.01020 -0.00599 -0.01618 2.09618 R11 2.85596 0.00730 -0.04598 0.07883 0.03600 2.89195 R12 2.12491 -0.00535 -0.00620 -0.01162 -0.01782 2.10709 R13 2.12274 0.00310 0.00286 0.00890 0.01177 2.13451 R14 2.87018 -0.00594 -0.07215 0.04223 -0.02961 2.84057 R15 2.11990 -0.00302 -0.00979 -0.00082 -0.01061 2.10930 R16 2.16094 -0.00755 -0.00716 -0.01790 -0.02507 2.13588 A1 2.13382 0.00128 0.00339 0.00614 0.01091 2.14473 A2 2.05129 0.00001 0.00596 -0.00671 0.00057 2.05186 A3 2.09531 -0.00130 -0.01007 0.00171 -0.01132 2.08399 A4 2.14288 0.00072 -0.00264 0.00293 -0.00234 2.14054 A5 2.09534 -0.00204 0.00208 -0.00195 0.00523 2.10056 A6 2.04145 0.00121 -0.00062 0.00216 -0.00138 2.04007 A7 1.88445 0.00103 -0.00061 0.02875 0.02781 1.91226 A8 1.98747 -0.00380 0.00156 -0.04741 -0.04632 1.94115 A9 1.81124 0.00499 -0.00495 0.05782 0.05339 1.86463 A10 1.89969 0.00000 -0.00469 -0.00835 -0.01285 1.88684 A11 1.90979 -0.00233 0.00005 -0.00368 -0.00478 1.90501 A12 1.96767 0.00025 0.00846 -0.02228 -0.01402 1.95365 A13 1.66314 0.00441 0.04445 0.06835 0.11764 1.78078 A14 2.06370 0.00143 0.00580 -0.04355 -0.06527 1.99843 A15 2.03927 -0.00491 -0.03563 -0.00446 -0.04736 1.99191 A16 1.72757 0.00192 0.01822 0.04551 0.06724 1.79481 A17 1.76521 0.00419 0.03177 0.06789 0.10045 1.86567 A18 2.06827 -0.00169 -0.00632 -0.04182 -0.06870 1.99957 A19 1.99767 0.00366 0.03954 -0.03296 0.00508 2.00276 A20 1.82945 0.00017 -0.00434 0.01748 0.01589 1.84535 A21 1.95674 -0.00694 -0.02270 -0.02232 -0.04703 1.90971 A22 1.89994 -0.00299 -0.00704 -0.02549 -0.03342 1.86652 A23 1.91254 0.00356 0.00402 0.03196 0.03763 1.95018 A24 1.85996 0.00235 -0.01191 0.03476 0.02221 1.88217 A25 1.87530 0.00909 0.04598 0.04210 0.09170 1.96700 A26 1.76153 0.00346 0.04234 0.04569 0.10101 1.86254 A27 1.91395 -0.00156 0.08109 -0.05373 0.02896 1.94291 A28 2.06108 -0.01016 -0.05572 -0.07847 -0.14393 1.91715 A29 1.71305 0.00667 0.05373 0.02050 0.08886 1.80192 A30 3.78925 0.00753 0.12707 -0.01164 0.12066 3.90991 A31 3.91521 0.00651 0.16229 -0.01496 0.14382 4.05903 D1 0.12422 0.00092 -0.00224 0.02105 0.02001 0.14423 D2 -2.92457 0.00233 0.01854 -0.02039 -0.00245 -2.92702 D3 -2.93543 0.00121 0.01060 0.00449 0.01755 -2.91789 D4 0.29895 0.00262 0.03138 -0.03696 -0.00491 0.29404 D5 -0.50819 0.00268 0.01153 0.05612 0.06885 -0.43934 D6 1.60349 0.00096 0.00615 0.03542 0.04215 1.64564 D7 -2.53401 0.00249 0.01414 0.02008 0.03316 -2.50085 D8 2.55528 0.00247 -0.00076 0.07249 0.07170 2.62697 D9 -1.61623 0.00074 -0.00613 0.05179 0.04501 -1.57123 D10 0.52946 0.00227 0.00185 0.03645 0.03601 0.56547 D11 1.28166 0.00165 0.00313 0.12267 0.12856 1.41022 D12 3.08220 0.00671 0.04899 0.20487 0.25292 -2.94807 D13 -0.55663 -0.00443 -0.05372 0.00838 -0.03854 -0.59517 D14 -1.77241 0.00299 0.02279 0.08352 0.10744 -1.66497 D15 0.02813 0.00805 0.06865 0.16572 0.23179 0.25992 D16 2.67249 -0.00309 -0.03406 -0.03077 -0.05967 2.61282 D17 2.90199 -0.00011 -0.02071 0.05947 0.04052 2.94251 D18 0.82178 0.00143 -0.03045 0.09754 0.06828 0.89007 D19 -1.18896 0.00191 -0.00135 0.05720 0.05622 -1.13274 D20 0.89410 -0.00278 -0.01752 -0.00101 -0.01784 0.87626 D21 -1.18610 -0.00125 -0.02726 0.03706 0.00992 -1.17618 D22 3.08634 -0.00077 0.00184 -0.00328 -0.00214 3.08420 D23 -1.22253 -0.00131 -0.01721 0.02708 0.01069 -1.21184 D24 2.98045 0.00023 -0.02695 0.06515 0.03846 3.01891 D25 0.96971 0.00071 0.00215 0.02481 0.02639 0.99610 D26 -0.08204 0.00240 0.02573 0.04223 0.06396 -0.01809 D27 2.08722 -0.00334 -0.00071 -0.00497 0.00049 2.08771 D28 -1.85928 -0.00356 -0.03642 -0.07373 -0.11372 -1.97300 D29 0.30999 -0.00930 -0.06285 -0.12093 -0.17719 0.13280 D30 2.56097 -0.00786 -0.07545 -0.15527 -0.22669 2.33429 D31 -1.55294 -0.01360 -0.10189 -0.20247 -0.29016 -1.84310 D32 0.95609 -0.00419 -0.00562 -0.09946 -0.10354 0.85255 D33 -2.95912 -0.01071 -0.16790 -0.08450 -0.24736 3.07671 D34 -1.01860 -0.00929 -0.06663 -0.14280 -0.20308 -1.22167 D35 -3.08901 -0.00186 0.03289 -0.13498 -0.10409 3.09009 D36 -0.72103 -0.00837 -0.12940 -0.12002 -0.24791 -0.96894 D37 1.21949 -0.00695 -0.02813 -0.17832 -0.20363 1.01586 D38 -1.03599 -0.00223 0.01992 -0.12908 -0.11068 -1.14667 D39 1.33199 -0.00874 -0.14237 -0.11412 -0.25450 1.07749 D40 -3.01067 -0.00732 -0.04110 -0.17242 -0.21022 3.06229 Item Value Threshold Converged? Maximum Force 0.013597 0.000450 NO RMS Force 0.004867 0.000300 NO Maximum Displacement 0.375866 0.001800 NO RMS Displacement 0.088207 0.001200 NO Predicted change in Energy=-2.582628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.528527 -0.153479 0.016811 2 1 0 -2.598502 -0.316900 0.197104 3 6 0 -0.934731 1.036397 0.188547 4 1 0 -1.447092 1.893892 0.645953 5 6 0 -0.693334 -1.349713 -0.342083 6 1 0 -1.174863 -2.279012 0.061997 7 1 0 -0.600642 -1.460080 -1.447277 8 6 0 0.445774 1.271328 -0.326104 9 1 0 0.251126 1.491803 -1.448979 10 1 0 0.916442 2.210018 0.031343 11 6 0 0.668277 -1.157207 0.329420 12 1 0 1.326048 -2.057469 0.317585 13 1 0 0.445693 -0.926372 1.412480 14 6 0 1.353859 0.041013 -0.265343 15 1 0 2.322457 0.250811 0.248160 16 1 0 1.667461 -0.184349 -1.327579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097295 0.000000 3 C 1.340855 2.144672 0.000000 4 H 2.143404 2.532748 1.098650 0.000000 5 C 1.502441 2.233180 2.456291 3.473520 0.000000 6 H 2.155228 2.427938 3.326502 4.222350 1.121939 7 H 2.170653 2.828833 3.003321 4.043169 1.114552 8 C 2.458767 3.473303 1.491930 2.217075 2.857916 9 H 2.832430 3.755179 2.072473 2.726601 3.192403 10 H 3.400618 4.332161 2.197485 2.462513 3.924603 11 C 2.435394 3.375718 2.720548 3.726149 1.530346 12 H 3.444451 4.294902 3.834029 4.838531 2.239192 13 H 2.538267 3.334024 2.693704 3.481966 2.134266 14 C 2.902687 3.995387 2.536622 3.479791 2.476087 15 H 3.879053 4.953861 3.351116 4.131278 3.464832 16 H 3.467374 4.532182 3.249656 4.232535 2.811162 6 7 8 9 10 6 H 0.000000 7 H 1.810604 0.000000 8 C 3.921990 3.132508 0.000000 9 H 4.305292 3.072316 1.160751 0.000000 10 H 4.952361 4.237626 1.109249 1.774776 0.000000 11 C 2.174196 2.204209 2.525273 3.217759 3.389490 12 H 2.523680 2.680250 3.502872 4.107741 4.296645 13 H 2.505921 3.091580 2.802242 3.751449 3.459203 14 C 3.447333 2.733189 1.530355 2.172972 2.232473 15 H 4.320406 3.787633 2.212052 2.951399 2.421235 16 H 3.794384 2.605016 2.148131 2.197778 2.853715 11 12 13 14 15 11 C 0.000000 12 H 1.115022 0.000000 13 H 1.129534 1.803663 0.000000 14 C 1.503163 2.178120 2.139086 0.000000 15 H 2.173806 2.515116 2.502727 1.116192 0.000000 16 H 2.165749 2.516289 3.090508 1.130257 1.761062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.140767 0.924502 0.005559 2 1 0 2.052379 1.526832 -0.095529 3 6 0 -0.083568 1.408639 -0.248425 4 1 0 -0.248265 2.396519 -0.700089 5 6 0 1.302527 -0.529170 0.349069 6 1 0 2.311819 -0.884808 0.012025 7 1 0 1.226280 -0.694764 1.448610 8 6 0 -1.296888 0.643801 0.162345 9 1 0 -1.385038 0.915866 1.287314 10 1 0 -2.247909 1.028578 -0.259483 11 6 0 0.219763 -1.289495 -0.420015 12 1 0 0.339157 -2.398105 -0.420984 13 1 0 0.309125 -0.947852 -1.492927 14 6 0 -1.134758 -0.875907 0.083688 15 1 0 -1.951290 -1.362179 -0.501715 16 1 0 -1.293317 -1.274315 1.129446 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7703648 4.6184074 2.6697441 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5039549243 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997048 0.007533 0.002590 -0.076360 Ang= 8.81 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.244124041080E-02 A.U. after 11 cycles NFock= 10 Conv=0.81D-08 -V/T= 0.9999 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 0.006510117 -0.006288392 0.001008259 2 1 0.000788930 -0.000861969 0.001786404 3 6 0.006086492 0.000905804 -0.001793757 4 1 -0.001085478 0.000927584 -0.003566624 5 6 -0.002889855 0.003389719 0.009974183 6 1 -0.000171976 0.000453381 -0.001461974 7 1 0.001401490 0.000460500 -0.002164506 8 6 -0.010620424 -0.006639853 -0.023690649 9 1 0.005556219 -0.002254400 0.012647429 10 1 0.002691732 -0.001867521 0.010695257 11 6 -0.009919656 0.004092137 0.006232354 12 1 -0.002718996 -0.001377007 -0.005798511 13 1 0.003779058 -0.003302653 0.000333527 14 6 0.004572208 0.011800235 -0.013086544 15 1 -0.001855753 0.003136808 0.007043949 16 1 -0.002124109 -0.002574373 0.001841202 ------------------------------------------------------------------- Cartesian Forces: Max 0.023690649 RMS 0.006360849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013594661 RMS 0.002926165 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.30D-02 DEPred=-2.58D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 9.24D-01 DXNew= 1.4270D+00 2.7715D+00 Trust test= 8.90D-01 RLast= 9.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00635 0.01118 0.01317 0.01841 Eigenvalues --- 0.02073 0.02906 0.03526 0.04709 0.05168 Eigenvalues --- 0.05444 0.06072 0.06415 0.07219 0.07642 Eigenvalues --- 0.08412 0.08439 0.09432 0.10497 0.11280 Eigenvalues --- 0.12260 0.15959 0.15981 0.17938 0.19523 Eigenvalues --- 0.21602 0.24787 0.26952 0.28577 0.29708 Eigenvalues --- 0.31479 0.34096 0.37079 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37442 Eigenvalues --- 0.38876 0.61124 RFO step: Lambda=-8.90931640D-03 EMin= 3.33777870D-03 Quartic linear search produced a step of 0.36845. Iteration 1 RMS(Cart)= 0.06740110 RMS(Int)= 0.00612501 Iteration 2 RMS(Cart)= 0.00536638 RMS(Int)= 0.00226922 Iteration 3 RMS(Cart)= 0.00004751 RMS(Int)= 0.00226860 Iteration 4 RMS(Cart)= 0.00000023 RMS(Int)= 0.00226860 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07359 -0.00035 -0.00137 -0.00248 -0.00385 2.06974 R2 2.53385 0.00043 -0.00221 -0.00165 -0.00480 2.52905 R3 2.83920 -0.00877 0.00392 -0.04133 -0.03913 2.80007 R4 2.07615 -0.00025 0.00007 -0.00305 -0.00297 2.07317 R5 2.81934 -0.00529 0.00829 -0.02360 -0.01443 2.80491 R6 2.12016 -0.00083 -0.00324 -0.00499 -0.00823 2.11193 R7 2.10620 0.00222 -0.00501 0.00673 0.00172 2.10791 R8 2.89194 -0.00608 0.00924 -0.03099 -0.02164 2.87029 R9 2.19350 -0.01359 -0.01385 -0.04454 -0.05839 2.13511 R10 2.09618 0.00301 -0.00596 0.01050 0.00454 2.10072 R11 2.89195 -0.01029 0.01326 -0.04505 -0.03044 2.86151 R12 2.10709 -0.00043 -0.00657 -0.00114 -0.00771 2.09938 R13 2.13451 -0.00110 0.00434 -0.01063 -0.00629 2.12822 R14 2.84057 0.00514 -0.01091 0.04081 0.03008 2.87064 R15 2.10930 0.00222 -0.00391 0.00625 0.00234 2.11164 R16 2.13588 -0.00181 -0.00924 -0.00539 -0.01462 2.12125 A1 2.14473 0.00043 0.00402 -0.00277 0.00169 2.14642 A2 2.05186 -0.00068 0.00021 -0.00536 -0.00471 2.04715 A3 2.08399 0.00028 -0.00417 0.01044 0.00483 2.08882 A4 2.14054 -0.00060 -0.00086 -0.00876 -0.01076 2.12978 A5 2.10056 0.00173 0.00193 0.01962 0.02302 2.12358 A6 2.04007 -0.00109 -0.00051 -0.00885 -0.01053 2.02954 A7 1.91226 0.00134 0.01025 0.00841 0.01840 1.93066 A8 1.94115 -0.00015 -0.01707 -0.00630 -0.02323 1.91792 A9 1.86463 -0.00159 0.01967 -0.00328 0.01550 1.88013 A10 1.88684 -0.00025 -0.00473 0.00547 0.00089 1.88773 A11 1.90501 0.00082 -0.00176 0.01370 0.01143 1.91644 A12 1.95365 -0.00012 -0.00517 -0.01724 -0.02234 1.93131 A13 1.78078 0.00346 0.04334 0.03500 0.07873 1.85950 A14 1.99843 -0.00156 -0.02405 -0.03112 -0.06710 1.93133 A15 1.99191 0.00053 -0.01745 0.03115 0.00857 2.00048 A16 1.79481 0.00288 0.02478 0.03749 0.06646 1.86127 A17 1.86567 -0.00179 0.03701 -0.02110 0.01380 1.87946 A18 1.99957 -0.00243 -0.02531 -0.03949 -0.07490 1.92466 A19 2.00276 -0.00299 0.00187 -0.06060 -0.05907 1.94369 A20 1.84535 0.00014 0.00586 0.02613 0.03260 1.87795 A21 1.90971 0.00269 -0.01733 0.03359 0.01449 1.92419 A22 1.86652 0.00051 -0.01231 0.01261 0.00057 1.86709 A23 1.95018 -0.00011 0.01387 -0.02344 -0.00953 1.94064 A24 1.88217 -0.00017 0.00818 0.01855 0.02589 1.90806 A25 1.96700 -0.00191 0.03379 -0.02491 0.01033 1.97733 A26 1.86254 0.00047 0.03722 -0.01306 0.02714 1.88968 A27 1.94291 -0.00071 0.01067 -0.03690 -0.02614 1.91677 A28 1.91715 -0.00012 -0.05303 0.04999 -0.00620 1.91095 A29 1.80192 0.00227 0.03274 0.02654 0.06267 1.86459 A30 3.90991 -0.00262 0.04446 -0.06181 -0.01581 3.89410 A31 4.05903 0.00156 0.05299 0.04192 0.09428 4.15330 D1 0.14423 -0.00046 0.00737 -0.02416 -0.01648 0.12775 D2 -2.92702 -0.00109 -0.00090 -0.05889 -0.06009 -2.98711 D3 -2.91789 -0.00083 0.00647 -0.05914 -0.05200 -2.96988 D4 0.29404 -0.00145 -0.00181 -0.09388 -0.09561 0.19844 D5 -0.43934 0.00081 0.02537 0.01341 0.03927 -0.40008 D6 1.64564 0.00128 0.01553 0.02169 0.03742 1.68307 D7 -2.50085 0.00001 0.01222 -0.00549 0.00606 -2.49479 D8 2.62697 0.00121 0.02642 0.04662 0.07305 2.70002 D9 -1.57123 0.00168 0.01658 0.05490 0.07120 -1.50002 D10 0.56547 0.00041 0.01327 0.02772 0.03985 0.60531 D11 1.41022 0.00098 0.04737 0.10466 0.15483 1.56505 D12 -2.94807 0.00568 0.09319 0.15589 0.24664 -2.70143 D13 -0.59517 0.00081 -0.01420 0.09506 0.08342 -0.51176 D14 -1.66497 0.00038 0.03959 0.07195 0.11370 -1.55127 D15 0.25992 0.00508 0.08540 0.12319 0.20551 0.46543 D16 2.61282 0.00021 -0.02199 0.06235 0.04229 2.65511 D17 2.94251 0.00116 0.01493 0.07065 0.08595 3.02846 D18 0.89007 0.00211 0.02516 0.07150 0.09747 0.98754 D19 -1.13274 0.00093 0.02071 0.01980 0.04080 -1.09194 D20 0.87626 0.00002 -0.00657 0.05524 0.04852 0.92478 D21 -1.17618 0.00096 0.00366 0.05609 0.06004 -1.11614 D22 3.08420 -0.00022 -0.00079 0.00439 0.00337 3.08757 D23 -1.21184 -0.00015 0.00394 0.05019 0.05401 -1.15783 D24 3.01891 0.00080 0.01417 0.05105 0.06553 3.08443 D25 0.99610 -0.00038 0.00972 -0.00065 0.00886 1.00496 D26 -0.01809 0.00145 0.02357 -0.02863 -0.00666 -0.02475 D27 2.08771 0.00047 0.00018 0.00968 0.01065 2.09836 D28 -1.97300 -0.00191 -0.04190 -0.07397 -0.11732 -2.09031 D29 0.13280 -0.00289 -0.06529 -0.03566 -0.10001 0.03279 D30 2.33429 -0.00302 -0.08352 -0.08563 -0.16587 2.16841 D31 -1.84310 -0.00400 -0.10691 -0.04732 -0.14857 -1.99167 D32 0.85255 -0.00097 -0.03815 -0.01429 -0.05150 0.80106 D33 3.07671 -0.00253 -0.09114 -0.05620 -0.14578 2.93094 D34 -1.22167 -0.00025 -0.07482 -0.01564 -0.08841 -1.31009 D35 3.09009 -0.00288 -0.03835 -0.08573 -0.12448 2.96561 D36 -0.96894 -0.00444 -0.09134 -0.12765 -0.21876 -1.18770 D37 1.01586 -0.00216 -0.07503 -0.08708 -0.16139 0.85447 D38 -1.14667 -0.00242 -0.04078 -0.07229 -0.11333 -1.26000 D39 1.07749 -0.00398 -0.09377 -0.11421 -0.20761 0.86988 D40 3.06229 -0.00170 -0.07746 -0.07364 -0.15024 2.91205 Item Value Threshold Converged? Maximum Force 0.013595 0.000450 NO RMS Force 0.002926 0.000300 NO Maximum Displacement 0.251504 0.001800 NO RMS Displacement 0.069804 0.001200 NO Predicted change in Energy=-7.728881D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.525885 -0.162693 0.043623 2 1 0 -2.585882 -0.327002 0.264977 3 6 0 -0.944905 1.040860 0.114415 4 1 0 -1.469992 1.917842 0.512862 5 6 0 -0.710116 -1.352430 -0.294883 6 1 0 -1.178844 -2.280550 0.114852 7 1 0 -0.637134 -1.459774 -1.402765 8 6 0 0.437906 1.268708 -0.374504 9 1 0 0.350685 1.556788 -1.463524 10 1 0 0.900881 2.134031 0.147644 11 6 0 0.666685 -1.158217 0.316458 12 1 0 1.293857 -2.067571 0.198452 13 1 0 0.528374 -0.995387 1.422211 14 6 0 1.344286 0.058640 -0.289940 15 1 0 2.249855 0.325361 0.307933 16 1 0 1.699673 -0.187926 -1.325775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.095258 0.000000 3 C 1.338315 2.141616 0.000000 4 H 2.133526 2.519123 1.097075 0.000000 5 C 1.481736 2.209852 2.439362 3.453194 0.000000 6 H 2.147284 2.412186 3.329638 4.227253 1.117584 7 H 2.136430 2.803954 2.941042 3.971344 1.115460 8 C 2.465808 3.478293 1.484292 2.202014 2.862631 9 H 2.957976 3.893560 2.105856 2.711333 3.309769 10 H 3.342896 4.269423 2.145473 2.408560 3.866078 11 C 2.423401 3.357494 2.733859 3.750480 1.518894 12 H 3.406387 4.252809 3.831639 4.860167 2.184196 13 H 2.610338 3.388882 2.833228 3.647915 2.147033 14 C 2.897953 3.987841 2.523620 3.467173 2.492330 15 H 3.816316 4.879732 3.279616 4.051575 3.455402 16 H 3.504299 4.573382 3.252362 4.226301 2.868081 6 7 8 9 10 6 H 0.000000 7 H 1.808392 0.000000 8 C 3.930722 3.107675 0.000000 9 H 4.422204 3.174764 1.129850 0.000000 10 H 4.880047 4.205317 1.111652 1.797717 0.000000 11 C 2.169390 2.178671 2.533719 3.261816 3.304882 12 H 2.483264 2.581092 3.491659 4.097281 4.220245 13 H 2.505080 3.091044 2.891798 3.856506 3.399491 14 C 3.464368 2.733127 1.514246 2.146856 2.166873 15 H 4.310920 3.801040 2.153784 2.874251 2.262015 16 H 3.839315 2.661615 2.149129 2.209699 2.863654 11 12 13 14 15 11 C 0.000000 12 H 1.110943 0.000000 13 H 1.126203 1.798091 0.000000 14 C 1.519079 2.182164 2.169827 0.000000 15 H 2.169679 2.579155 2.439158 1.117430 0.000000 16 H 2.169207 2.453776 3.094408 1.122518 1.798656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 1.064922 1.005165 -0.017255 2 1 0 1.923133 1.673086 -0.147421 3 6 0 -0.200093 1.399195 -0.205840 4 1 0 -0.446977 2.385936 -0.616894 5 6 0 1.349421 -0.406559 0.331512 6 1 0 2.383780 -0.689035 0.016387 7 1 0 1.271471 -0.547881 1.435234 8 6 0 -1.348854 0.534372 0.162334 9 1 0 -1.605422 0.779715 1.234967 10 1 0 -2.243470 0.790800 -0.445675 11 6 0 0.335540 -1.275150 -0.392804 12 1 0 0.564111 -2.354971 -0.266560 13 1 0 0.416943 -1.048236 -1.492902 14 6 0 -1.069929 -0.951925 0.084463 15 1 0 -1.819385 -1.426057 -0.595363 16 1 0 -1.230229 -1.393942 1.103763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8235310 4.6169772 2.6622915 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6967303692 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999126 0.003462 0.004967 -0.041352 Ang= 4.79 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.965202839072E-02 A.U. after 11 cycles NFock= 10 Conv=0.70D-08 -V/T= 0.9996 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 -0.002055359 0.002849165 0.001484953 2 1 -0.001692039 0.000122000 0.002341776 3 6 -0.000390121 0.000916240 -0.001167718 4 1 -0.002038463 0.002325347 -0.002676008 5 6 0.000673206 -0.002253611 0.002124911 6 1 -0.001178059 -0.001871940 0.000165025 7 1 0.000862381 -0.001712238 -0.004192018 8 6 -0.005828439 0.000024782 -0.004559171 9 1 -0.000214988 0.002039734 0.001181029 10 1 0.002010910 0.004240671 0.004286603 11 6 0.000418572 0.005924001 0.002093613 12 1 0.002814855 -0.002974366 -0.003373076 13 1 0.002261684 -0.000251524 -0.001073134 14 6 0.001697495 -0.005784366 0.000791046 15 1 0.002165458 -0.001407382 0.002161643 16 1 0.000492907 -0.002186513 0.000410526 ------------------------------------------------------------------- Cartesian Forces: Max 0.005924001 RMS 0.002527330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009332086 RMS 0.001963278 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -7.21D-03 DEPred=-7.73D-03 R= 9.33D-01 TightC=F SS= 1.41D+00 RLast= 7.32D-01 DXNew= 2.4000D+00 2.1963D+00 Trust test= 9.33D-01 RLast= 7.32D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00328 0.00590 0.01050 0.01307 0.01795 Eigenvalues --- 0.02034 0.03119 0.03671 0.04698 0.05185 Eigenvalues --- 0.05378 0.06005 0.06164 0.07389 0.07819 Eigenvalues --- 0.08290 0.08561 0.09424 0.10568 0.11213 Eigenvalues --- 0.11968 0.16003 0.16025 0.17949 0.19625 Eigenvalues --- 0.21534 0.24843 0.27314 0.28760 0.29805 Eigenvalues --- 0.32656 0.36555 0.37009 0.37228 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37308 0.37970 Eigenvalues --- 0.40197 0.61253 RFO step: Lambda=-3.56960718D-03 EMin= 3.27760651D-03 Quartic linear search produced a step of 0.22073. Iteration 1 RMS(Cart)= 0.06278601 RMS(Int)= 0.00222683 Iteration 2 RMS(Cart)= 0.00258782 RMS(Int)= 0.00053555 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00053554 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00053554 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06974 0.00209 -0.00085 0.00766 0.00681 2.07655 R2 2.52905 0.00230 -0.00106 0.00406 0.00279 2.53184 R3 2.80007 0.00705 -0.00864 0.02164 0.01293 2.81301 R4 2.07317 0.00186 -0.00066 0.00659 0.00593 2.07911 R5 2.80491 0.00156 -0.00319 0.00100 -0.00236 2.80255 R6 2.11193 0.00211 -0.00182 0.00906 0.00724 2.11917 R7 2.10791 0.00438 0.00038 0.01660 0.01698 2.12489 R8 2.87029 0.00323 -0.00478 0.00991 0.00511 2.87540 R9 2.13511 -0.00060 -0.01289 0.00355 -0.00934 2.12577 R10 2.10072 0.00615 0.00100 0.02203 0.02303 2.12375 R11 2.86151 0.00933 -0.00672 0.03217 0.02560 2.88711 R12 2.09938 0.00438 -0.00170 0.01663 0.01493 2.11430 R13 2.12822 -0.00137 -0.00139 -0.00351 -0.00490 2.12332 R14 2.87064 -0.00397 0.00664 -0.01500 -0.00806 2.86259 R15 2.11164 0.00258 0.00052 0.01069 0.01121 2.12285 R16 2.12125 0.00026 -0.00323 0.00519 0.00196 2.12321 A1 2.14642 -0.00060 0.00037 -0.01063 -0.00956 2.13686 A2 2.04715 0.00096 -0.00104 -0.00006 -0.00039 2.04675 A3 2.08882 -0.00037 0.00107 0.01138 0.01063 2.09945 A4 2.12978 0.00020 -0.00238 -0.00441 -0.00601 2.12377 A5 2.12358 -0.00008 0.00508 0.01256 0.01584 2.13942 A6 2.02954 -0.00011 -0.00232 -0.00806 -0.00961 2.01993 A7 1.93066 0.00028 0.00406 0.00083 0.00505 1.93572 A8 1.91792 0.00003 -0.00513 0.00246 -0.00223 1.91568 A9 1.88013 0.00057 0.00342 0.01711 0.01916 1.89930 A10 1.88773 -0.00037 0.00020 -0.01135 -0.01129 1.87644 A11 1.91644 0.00026 0.00252 0.00233 0.00515 1.92159 A12 1.93131 -0.00077 -0.00493 -0.01138 -0.01622 1.91509 A13 1.85950 -0.00058 0.01738 -0.00519 0.01219 1.87170 A14 1.93133 -0.00079 -0.01481 -0.01454 -0.02964 1.90169 A15 2.00048 0.00032 0.00189 0.01317 0.01242 2.01289 A16 1.86127 -0.00017 0.01467 -0.00446 0.01070 1.87197 A17 1.87946 0.00044 0.00305 0.00984 0.01277 1.89223 A18 1.92466 0.00072 -0.01653 0.00055 -0.01646 1.90820 A19 1.94369 -0.00031 -0.01304 -0.01108 -0.02350 1.92019 A20 1.87795 0.00058 0.00720 0.01850 0.02563 1.90358 A21 1.92419 0.00143 0.00320 0.02294 0.02483 1.94903 A22 1.86709 0.00067 0.00013 0.00911 0.00926 1.87634 A23 1.94064 -0.00099 -0.00210 -0.02495 -0.02681 1.91383 A24 1.90806 -0.00140 0.00571 -0.01380 -0.00877 1.89928 A25 1.97733 0.00019 0.00228 0.01079 0.01227 1.98960 A26 1.88968 0.00052 0.00599 0.00591 0.01202 1.90170 A27 1.91677 -0.00214 -0.00577 -0.01893 -0.02440 1.89236 A28 1.91095 -0.00108 -0.00137 -0.01203 -0.01334 1.89761 A29 1.86459 0.00034 0.01383 -0.00548 0.00790 1.87249 A30 3.89410 -0.00195 -0.00349 -0.00814 -0.01214 3.88196 A31 4.15330 -0.00144 0.02081 -0.01847 0.00227 4.15557 D1 0.12775 -0.00129 -0.00364 -0.05217 -0.05607 0.07168 D2 -2.98711 -0.00166 -0.01326 -0.05602 -0.06974 -3.05685 D3 -2.96988 -0.00132 -0.01148 -0.07132 -0.08295 -3.05283 D4 0.19844 -0.00169 -0.02110 -0.07517 -0.09662 0.10182 D5 -0.40008 0.00047 0.00867 -0.00875 -0.00025 -0.40033 D6 1.68307 0.00020 0.00826 -0.02072 -0.01250 1.67057 D7 -2.49479 -0.00037 0.00134 -0.02267 -0.02186 -2.51665 D8 2.70002 0.00046 0.01612 0.00904 0.02502 2.72504 D9 -1.50002 0.00019 0.01572 -0.00293 0.01278 -1.48725 D10 0.60531 -0.00038 0.00880 -0.00488 0.00341 0.60872 D11 1.56505 0.00211 0.03417 0.11669 0.15116 1.71621 D12 -2.70143 0.00118 0.05444 0.10109 0.15532 -2.54612 D13 -0.51176 0.00177 0.01841 0.10015 0.11864 -0.39311 D14 -1.55127 0.00175 0.02510 0.11302 0.13823 -1.41305 D15 0.46543 0.00083 0.04536 0.09743 0.14238 0.60781 D16 2.65511 0.00141 0.00934 0.09648 0.10571 2.76082 D17 3.02846 0.00138 0.01897 0.08043 0.09960 3.12806 D18 0.98754 0.00039 0.02151 0.06447 0.08646 1.07400 D19 -1.09194 0.00092 0.00901 0.05701 0.06618 -1.02576 D20 0.92478 0.00055 0.01071 0.06769 0.07834 1.00312 D21 -1.11614 -0.00044 0.01325 0.05173 0.06521 -1.05094 D22 3.08757 0.00008 0.00074 0.04426 0.04492 3.13249 D23 -1.15783 0.00132 0.01192 0.08737 0.09904 -1.05879 D24 3.08443 0.00033 0.01446 0.07141 0.08590 -3.11285 D25 1.00496 0.00086 0.00196 0.06394 0.06562 1.07058 D26 -0.02475 -0.00008 -0.00147 -0.04007 -0.04182 -0.06657 D27 2.09836 -0.00095 0.00235 -0.04411 -0.04204 2.05632 D28 -2.09031 0.00015 -0.02589 -0.04839 -0.07438 -2.16469 D29 0.03279 -0.00073 -0.02207 -0.05243 -0.07459 -0.04180 D30 2.16841 -0.00029 -0.03661 -0.04893 -0.08542 2.08299 D31 -1.99167 -0.00116 -0.03279 -0.05297 -0.08563 -2.07730 D32 0.80106 -0.00103 -0.01137 -0.02955 -0.04124 0.75981 D33 2.93094 0.00041 -0.03218 -0.01108 -0.04351 2.88743 D34 -1.31009 -0.00105 -0.01952 -0.03575 -0.05525 -1.36534 D35 2.96561 -0.00110 -0.02748 -0.04498 -0.07277 2.89284 D36 -1.18770 0.00034 -0.04829 -0.02651 -0.07504 -1.26274 D37 0.85447 -0.00112 -0.03562 -0.05118 -0.08678 0.76768 D38 -1.26000 -0.00175 -0.02502 -0.05742 -0.08246 -1.34246 D39 0.86988 -0.00031 -0.04582 -0.03895 -0.08473 0.78515 D40 2.91205 -0.00177 -0.03316 -0.06362 -0.09647 2.81557 Item Value Threshold Converged? Maximum Force 0.009332 0.000450 NO RMS Force 0.001963 0.000300 NO Maximum Displacement 0.288277 0.001800 NO RMS Displacement 0.062491 0.001200 NO Predicted change in Energy=-2.398848D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535512 -0.156066 0.054873 2 1 0 -2.596818 -0.310542 0.294182 3 6 0 -0.968239 1.057709 0.054713 4 1 0 -1.525267 1.955931 0.360313 5 6 0 -0.723393 -1.364414 -0.255337 6 1 0 -1.187368 -2.283420 0.189328 7 1 0 -0.675224 -1.514550 -1.368669 8 6 0 0.435039 1.283302 -0.368772 9 1 0 0.408273 1.638638 -1.435750 10 1 0 0.873621 2.113882 0.248315 11 6 0 0.680463 -1.167593 0.297571 12 1 0 1.305112 -2.071732 0.087447 13 1 0 0.622199 -1.048901 1.413376 14 6 0 1.346258 0.059508 -0.290309 15 1 0 2.246897 0.307959 0.333442 16 1 0 1.713404 -0.189030 -1.322689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098864 0.000000 3 C 1.339794 2.140496 0.000000 4 H 2.133994 2.507886 1.100216 0.000000 5 C 1.488580 2.218634 2.454130 3.470838 0.000000 6 H 2.159841 2.426889 3.351011 4.256231 1.121415 7 H 2.147567 2.811980 2.954384 3.969407 1.124442 8 C 2.476758 3.488840 1.483045 2.196997 2.892271 9 H 3.036646 3.977755 2.110389 2.658024 3.419410 10 H 3.315721 4.233660 2.132002 2.406690 3.860396 11 C 2.447985 3.387494 2.780137 3.824340 1.521596 12 H 3.426365 4.285976 3.868151 4.930271 2.175461 13 H 2.701556 3.487097 2.968714 3.840517 2.166742 14 C 2.910364 4.003301 2.544080 3.502197 2.512416 15 H 3.820934 4.883202 3.313143 4.116522 3.459207 16 H 3.529053 4.605111 3.262330 4.233478 2.908392 6 7 8 9 10 6 H 0.000000 7 H 1.811300 0.000000 8 C 3.957927 3.171822 0.000000 9 H 4.535359 3.334825 1.124909 0.000000 10 H 4.856688 4.263693 1.123839 1.810658 0.000000 11 C 2.178435 2.175919 2.551692 3.309595 3.287524 12 H 2.503527 2.520408 3.495914 4.109902 4.210870 13 H 2.509355 3.104821 2.941131 3.922518 3.379908 14 C 3.484053 2.779733 1.527791 2.164602 2.175765 15 H 4.304670 3.841551 2.174219 2.877722 2.270351 16 H 3.884217 2.732153 2.170698 2.248671 2.911476 11 12 13 14 15 11 C 0.000000 12 H 1.118842 0.000000 13 H 1.123612 1.808491 0.000000 14 C 1.514815 2.164851 2.157631 0.000000 15 H 2.152268 2.571070 2.376335 1.123362 0.000000 16 H 2.156338 2.387416 3.068575 1.123555 1.809525 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.989160 1.088772 -0.036650 2 1 0 1.791377 1.824251 -0.188377 3 6 0 -0.307005 1.402344 -0.165787 4 1 0 -0.629813 2.400804 -0.496467 5 6 0 1.394767 -0.302532 0.303390 6 1 0 2.442642 -0.508820 -0.038626 7 1 0 1.368736 -0.444313 1.418554 8 6 0 -1.395190 0.442182 0.139769 9 1 0 -1.763453 0.674652 1.176958 10 1 0 -2.250728 0.623182 -0.566141 11 6 0 0.427735 -1.271883 -0.360285 12 1 0 0.722934 -2.325988 -0.128927 13 1 0 0.484744 -1.141799 -1.474884 14 6 0 -0.999520 -1.032551 0.087294 15 1 0 -1.687689 -1.575700 -0.615098 16 1 0 -1.138427 -1.484264 1.106625 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7460114 4.6046182 2.6069055 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2012006427 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999311 0.003601 0.000444 -0.036926 Ang= 4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.120191050018E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 0.9994 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 0.002383607 0.000225203 -0.001224885 2 1 0.000666096 -0.000081590 0.000814147 3 6 -0.000956294 -0.004328962 -0.000108562 4 1 -0.000708167 0.000378790 -0.001964840 5 6 0.000949550 0.002676605 0.001414919 6 1 0.000282968 0.001202148 0.000129450 7 1 -0.000364587 -0.000110607 0.001094706 8 6 0.003009941 -0.002580732 0.002532872 9 1 0.000613480 0.001404038 0.000018804 10 1 0.000199802 -0.000606521 -0.000623863 11 6 -0.001628959 0.000514815 0.000197452 12 1 0.000203204 -0.000649073 -0.000597711 13 1 -0.000489627 -0.001155571 -0.000792294 14 6 -0.003314348 0.002124867 -0.000388595 15 1 -0.000654544 0.000207381 -0.001440028 16 1 -0.000192120 0.000779209 0.000938426 ------------------------------------------------------------------- Cartesian Forces: Max 0.004328962 RMS 0.001417542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004238863 RMS 0.000934663 Search for a local minimum. Step number 7 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 DE= -2.37D-03 DEPred=-2.40D-03 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 5.29D-01 DXNew= 3.6937D+00 1.5875D+00 Trust test= 9.87D-01 RLast= 5.29D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00295 0.00498 0.01007 0.01295 0.01746 Eigenvalues --- 0.02029 0.03126 0.03668 0.04581 0.05050 Eigenvalues --- 0.05388 0.05914 0.06048 0.07520 0.08118 Eigenvalues --- 0.08462 0.08730 0.09674 0.10627 0.11332 Eigenvalues --- 0.12061 0.16007 0.16043 0.18035 0.20017 Eigenvalues --- 0.21425 0.24939 0.27397 0.28884 0.30036 Eigenvalues --- 0.33047 0.36419 0.37107 0.37192 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37379 0.38151 Eigenvalues --- 0.45925 0.63464 RFO step: Lambda=-1.38847201D-03 EMin= 2.95023795D-03 Quartic linear search produced a step of 0.30833. Iteration 1 RMS(Cart)= 0.06460552 RMS(Int)= 0.00228979 Iteration 2 RMS(Cart)= 0.00276642 RMS(Int)= 0.00071027 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00071027 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07655 -0.00045 0.00210 -0.00016 0.00194 2.07850 R2 2.53184 -0.00325 0.00086 -0.00412 -0.00338 2.52847 R3 2.81301 -0.00361 0.00399 -0.01377 -0.00948 2.80353 R4 2.07911 0.00012 0.00183 0.00175 0.00358 2.08269 R5 2.80255 0.00023 -0.00073 -0.00190 -0.00307 2.79948 R6 2.11917 -0.00105 0.00223 -0.00124 0.00099 2.12016 R7 2.12489 -0.00108 0.00523 -0.00099 0.00424 2.12913 R8 2.87540 -0.00306 0.00157 -0.01646 -0.01483 2.86057 R9 2.12577 0.00041 -0.00288 0.00454 0.00166 2.12743 R10 2.12375 -0.00071 0.00710 0.00071 0.00781 2.13156 R11 2.88711 -0.00424 0.00789 -0.01811 -0.01040 2.87671 R12 2.11430 0.00075 0.00460 0.00523 0.00983 2.12414 R13 2.12332 -0.00088 -0.00151 -0.00122 -0.00273 2.12059 R14 2.86259 0.00001 -0.00248 0.00119 -0.00092 2.86166 R15 2.12285 -0.00128 0.00346 -0.00148 0.00197 2.12482 R16 2.12321 -0.00110 0.00060 -0.00079 -0.00019 2.12302 A1 2.13686 0.00010 -0.00295 -0.00551 -0.00759 2.12927 A2 2.04675 0.00001 -0.00012 -0.00779 -0.00701 2.03974 A3 2.09945 -0.00011 0.00328 0.01320 0.01461 2.11406 A4 2.12377 -0.00035 -0.00185 -0.00533 -0.00592 2.11784 A5 2.13942 0.00068 0.00488 0.01285 0.01518 2.15459 A6 2.01993 -0.00034 -0.00296 -0.00759 -0.00927 2.01066 A7 1.93572 -0.00009 0.00156 -0.00698 -0.00520 1.93052 A8 1.91568 -0.00067 -0.00069 -0.00331 -0.00369 1.91199 A9 1.89930 0.00080 0.00591 0.01572 0.02055 1.91985 A10 1.87644 0.00017 -0.00348 -0.00200 -0.00566 1.87078 A11 1.92159 -0.00040 0.00159 -0.00404 -0.00180 1.91980 A12 1.91509 0.00018 -0.00500 0.00031 -0.00487 1.91022 A13 1.87170 0.00033 0.00376 0.00120 0.00559 1.87728 A14 1.90169 0.00077 -0.00914 0.00731 -0.00080 1.90089 A15 2.01289 -0.00074 0.00383 -0.00452 -0.00382 2.00908 A16 1.87197 -0.00067 0.00330 -0.00883 -0.00576 1.86621 A17 1.89223 -0.00008 0.00394 0.00268 0.00763 1.89986 A18 1.90820 0.00037 -0.00507 0.00155 -0.00293 1.90527 A19 1.92019 -0.00005 -0.00725 -0.00620 -0.01277 1.90742 A20 1.90358 -0.00043 0.00790 -0.00606 0.00195 1.90553 A21 1.94903 -0.00043 0.00766 0.00233 0.00847 1.95750 A22 1.87634 -0.00009 0.00285 -0.00080 0.00187 1.87821 A23 1.91383 0.00042 -0.00827 -0.00019 -0.00798 1.90585 A24 1.89928 0.00060 -0.00271 0.01096 0.00838 1.90766 A25 1.98960 0.00049 0.00378 0.01532 0.01737 2.00697 A26 1.90170 -0.00070 0.00371 -0.00252 0.00140 1.90310 A27 1.89236 0.00057 -0.00752 0.01480 0.00803 1.90039 A28 1.89761 0.00058 -0.00411 0.00244 -0.00119 1.89642 A29 1.87249 -0.00055 0.00244 -0.00845 -0.00653 1.86596 A30 3.88196 0.00106 -0.00374 0.03012 0.02539 3.90736 A31 4.15557 -0.00018 0.00070 0.00822 0.00880 4.16437 D1 0.07168 -0.00071 -0.01729 -0.04263 -0.06047 0.01121 D2 -3.05685 -0.00059 -0.02150 -0.03612 -0.05844 -3.11530 D3 -3.05283 -0.00051 -0.02557 -0.03490 -0.06109 -3.11392 D4 0.10182 -0.00039 -0.02979 -0.02839 -0.05906 0.04276 D5 -0.40033 0.00021 -0.00008 -0.03121 -0.03168 -0.43201 D6 1.67057 -0.00006 -0.00385 -0.04008 -0.04412 1.62645 D7 -2.51665 0.00025 -0.00674 -0.03207 -0.03966 -2.55631 D8 2.72504 0.00002 0.00771 -0.03854 -0.03111 2.69393 D9 -1.48725 -0.00025 0.00394 -0.04741 -0.04355 -1.53080 D10 0.60872 0.00006 0.00105 -0.03940 -0.03909 0.56964 D11 1.71621 0.00074 0.04661 0.10289 0.14918 1.86539 D12 -2.54612 0.00052 0.04789 0.09690 0.14497 -2.40115 D13 -0.39311 0.00108 0.03658 0.10148 0.13774 -0.25537 D14 -1.41305 0.00085 0.04262 0.10904 0.15109 -1.26196 D15 0.60781 0.00063 0.04390 0.10305 0.14688 0.75469 D16 2.76082 0.00119 0.03259 0.10763 0.13965 2.90047 D17 3.12806 0.00034 0.03071 0.05152 0.08253 -3.07259 D18 1.07400 0.00074 0.02666 0.05969 0.08652 1.16052 D19 -1.02576 0.00055 0.02040 0.04854 0.06923 -0.95653 D20 1.00312 0.00020 0.02416 0.05260 0.07680 1.07992 D21 -1.05094 0.00059 0.02010 0.06077 0.08078 -0.97016 D22 3.13249 0.00041 0.01385 0.04962 0.06349 -3.08720 D23 -1.05879 0.00013 0.03054 0.05729 0.08770 -0.97109 D24 -3.11285 0.00052 0.02649 0.06545 0.09168 -3.02117 D25 1.07058 0.00033 0.02023 0.05431 0.07439 1.14497 D26 -0.06657 -0.00087 -0.01289 -0.09196 -0.10495 -0.17152 D27 2.05632 -0.00031 -0.01296 -0.08029 -0.09346 1.96287 D28 -2.16469 -0.00074 -0.02293 -0.09251 -0.11531 -2.28000 D29 -0.04180 -0.00019 -0.02300 -0.08084 -0.10381 -0.14561 D30 2.08299 -0.00010 -0.02634 -0.08433 -0.11107 1.97192 D31 -2.07730 0.00046 -0.02640 -0.07266 -0.09958 -2.17688 D32 0.75981 -0.00028 -0.01272 0.02457 0.01141 0.77123 D33 2.88743 -0.00010 -0.01342 0.01635 0.00261 2.89004 D34 -1.36534 -0.00013 -0.01704 0.01569 -0.00142 -1.36676 D35 2.89284 -0.00034 -0.02244 0.01814 -0.00465 2.88819 D36 -1.26274 -0.00016 -0.02314 0.00992 -0.01345 -1.27618 D37 0.76768 -0.00019 -0.02676 0.00926 -0.01748 0.75021 D38 -1.34246 0.00013 -0.02543 0.02340 -0.00213 -1.34460 D39 0.78515 0.00031 -0.02613 0.01519 -0.01094 0.77422 D40 2.81557 0.00028 -0.02975 0.01453 -0.01497 2.80061 Item Value Threshold Converged? Maximum Force 0.004239 0.000450 NO RMS Force 0.000935 0.000300 NO Maximum Displacement 0.273319 0.001800 NO RMS Displacement 0.064403 0.001200 NO Predicted change in Energy=-8.821998D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532792 -0.156387 0.038228 2 1 0 -2.598057 -0.303941 0.268883 3 6 0 -0.976850 1.060149 0.003137 4 1 0 -1.566868 1.966435 0.215679 5 6 0 -0.726337 -1.375696 -0.214508 6 1 0 -1.188195 -2.265943 0.288382 7 1 0 -0.705529 -1.591466 -1.320147 8 6 0 0.445602 1.298434 -0.335186 9 1 0 0.478847 1.745358 -1.367925 10 1 0 0.864781 2.071736 0.370940 11 6 0 0.687848 -1.174085 0.286353 12 1 0 1.306496 -2.075285 0.024449 13 1 0 0.673644 -1.085387 1.404919 14 6 0 1.332643 0.061645 -0.305590 15 1 0 2.256237 0.309100 0.286045 16 1 0 1.667974 -0.173984 -1.351623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099893 0.000000 3 C 1.338007 2.135340 0.000000 4 H 2.130497 2.494151 1.102111 0.000000 5 C 1.483564 2.210354 2.458347 3.472951 0.000000 6 H 2.152104 2.416101 3.344984 4.249906 1.121940 7 H 2.142195 2.786467 2.975863 3.969802 1.126689 8 C 2.483945 3.492330 1.481422 2.190824 2.922152 9 H 3.104930 4.043032 2.113853 2.596464 3.538901 10 H 3.289921 4.200655 2.133118 2.438874 3.841769 11 C 2.455304 3.399211 2.800578 3.866730 1.513746 12 H 3.426940 4.294525 3.878797 4.962689 2.163084 13 H 2.756673 3.550389 3.048352 3.968350 2.160271 14 C 2.894213 3.989246 2.534972 3.508149 2.512697 15 H 3.825550 4.892882 3.331211 4.167474 3.461912 16 H 3.489541 4.565299 3.217693 4.183542 2.910303 6 7 8 9 10 6 H 0.000000 7 H 1.809765 0.000000 8 C 3.970253 3.262940 0.000000 9 H 4.648970 3.541106 1.125787 0.000000 10 H 4.799686 4.329515 1.127972 1.810834 0.000000 11 C 2.170644 2.167152 2.560927 3.362063 3.251740 12 H 2.515848 2.467846 3.500350 4.149821 4.184847 13 H 2.471196 3.095839 2.960164 3.967333 3.327622 14 C 3.482110 2.813583 1.522290 2.166198 2.171878 15 H 4.300577 3.868341 2.154788 2.820916 2.247275 16 H 3.901744 2.764736 2.166876 2.257911 2.942040 11 12 13 14 15 11 C 0.000000 12 H 1.124046 0.000000 13 H 1.122168 1.812760 0.000000 14 C 1.514327 2.162424 2.162361 0.000000 15 H 2.158629 2.579870 2.387693 1.124407 0.000000 16 H 2.154951 2.374696 3.068856 1.123456 1.805929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.830845 1.208526 -0.032324 2 1 0 1.522345 2.050631 -0.182164 3 6 0 -0.495499 1.353870 -0.132074 4 1 0 -0.948475 2.327484 -0.380140 5 6 0 1.437252 -0.111810 0.267583 6 1 0 2.484818 -0.164889 -0.130585 7 1 0 1.497651 -0.254180 1.383607 8 6 0 -1.457243 0.250156 0.094802 9 1 0 -1.962242 0.437504 1.083374 10 1 0 -2.259029 0.295252 -0.697301 11 6 0 0.597202 -1.216610 -0.336703 12 1 0 1.026205 -2.212828 -0.041770 13 1 0 0.643410 -1.144842 -1.455620 14 6 0 -0.847890 -1.144770 0.110212 15 1 0 -1.468355 -1.803652 -0.557013 16 1 0 -0.924326 -1.566650 1.148638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7592631 4.5959016 2.5836203 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1233696558 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997721 0.003403 0.000462 -0.067383 Ang= 7.74 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.131090039829E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9994 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 0.000301058 0.001412134 -0.000054793 2 1 0.000347168 0.000102615 -0.000440484 3 6 -0.001727757 -0.000983413 0.000065623 4 1 0.000008789 -0.000437782 -0.000647124 5 6 -0.001443881 -0.000550750 -0.001811856 6 1 0.000263945 0.000662719 0.000185299 7 1 -0.000805245 0.000364581 0.001561024 8 6 0.000895651 -0.000668636 0.002132585 9 1 0.000796243 0.000692187 0.000615011 10 1 -0.001329679 -0.001713655 -0.001606372 11 6 0.003252600 -0.000572726 0.000539916 12 1 -0.000464365 0.001426216 0.000947416 13 1 -0.000041026 -0.000412937 -0.000207005 14 6 0.000855424 0.002075406 -0.000720111 15 1 -0.000292574 -0.001685246 -0.000999355 16 1 -0.000616351 0.000289288 0.000440227 ------------------------------------------------------------------- Cartesian Forces: Max 0.003252600 RMS 0.001077096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002674577 RMS 0.000657866 Search for a local minimum. Step number 8 out of a maximum of 97 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 7 8 DE= -1.09D-03 DEPred=-8.82D-04 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 5.26D-01 DXNew= 3.6937D+00 1.5792D+00 Trust test= 1.24D+00 RLast= 5.26D-01 DXMaxT set to 2.20D+00 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00144 0.00508 0.01065 0.01318 0.01746 Eigenvalues --- 0.02044 0.03045 0.03659 0.04440 0.05027 Eigenvalues --- 0.05347 0.05875 0.05993 0.07660 0.08391 Eigenvalues --- 0.08597 0.08904 0.10008 0.10599 0.11408 Eigenvalues --- 0.12138 0.16011 0.16046 0.18174 0.20007 Eigenvalues --- 0.21570 0.25972 0.27553 0.28889 0.30186 Eigenvalues --- 0.33577 0.36949 0.37184 0.37198 0.37230 Eigenvalues --- 0.37230 0.37230 0.37357 0.37786 0.39172 Eigenvalues --- 0.46578 0.62398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.34322514D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.70806 -0.70806 Iteration 1 RMS(Cart)= 0.10782412 RMS(Int)= 0.02732253 Iteration 2 RMS(Cart)= 0.02975956 RMS(Int)= 0.00284273 Iteration 3 RMS(Cart)= 0.00071317 RMS(Int)= 0.00276480 Iteration 4 RMS(Cart)= 0.00000034 RMS(Int)= 0.00276480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07850 -0.00044 0.00138 0.00037 0.00175 2.08024 R2 2.52847 -0.00205 -0.00239 -0.00162 -0.00361 2.52486 R3 2.80353 -0.00032 -0.00671 -0.00225 -0.00695 2.79658 R4 2.08269 -0.00049 0.00254 0.00032 0.00286 2.08555 R5 2.79948 0.00068 -0.00217 -0.00008 -0.00377 2.79571 R6 2.12016 -0.00055 0.00070 0.00047 0.00117 2.12134 R7 2.12913 -0.00162 0.00301 -0.00202 0.00099 2.13012 R8 2.86057 0.00214 -0.01050 0.00830 -0.00116 2.85941 R9 2.12743 -0.00027 0.00117 0.00133 0.00250 2.12993 R10 2.13156 -0.00267 0.00553 -0.00444 0.00109 2.13265 R11 2.87671 -0.00067 -0.00736 -0.00163 -0.01101 2.86570 R12 2.12414 -0.00162 0.00696 -0.00074 0.00622 2.13036 R13 2.12059 -0.00024 -0.00193 -0.00116 -0.00310 2.11749 R14 2.86166 -0.00041 -0.00065 0.00129 0.00078 2.86244 R15 2.12482 -0.00114 0.00140 -0.00007 0.00133 2.12615 R16 2.12302 -0.00065 -0.00013 0.00079 0.00066 2.12369 A1 2.12927 0.00006 -0.00537 -0.00694 -0.00940 2.11987 A2 2.03974 0.00011 -0.00496 -0.00806 -0.01009 2.02966 A3 2.11406 -0.00017 0.01034 0.01504 0.01953 2.13360 A4 2.11784 -0.00010 -0.00419 -0.00472 -0.00422 2.11362 A5 2.15459 -0.00009 0.01075 0.01133 0.01265 2.16725 A6 2.01066 0.00019 -0.00657 -0.00656 -0.00840 2.00226 A7 1.93052 -0.00016 -0.00368 -0.00593 -0.00831 1.92221 A8 1.91199 -0.00072 -0.00262 -0.01067 -0.01252 1.89946 A9 1.91985 0.00065 0.01455 0.01774 0.02843 1.94828 A10 1.87078 0.00011 -0.00401 -0.00185 -0.00651 1.86427 A11 1.91980 -0.00018 -0.00127 -0.00349 -0.00295 1.91685 A12 1.91022 0.00028 -0.00345 0.00363 0.00052 1.91075 A13 1.87728 -0.00002 0.00396 0.00689 0.01454 1.89182 A14 1.90089 -0.00038 -0.00057 -0.01267 -0.00941 1.89148 A15 2.00908 0.00101 -0.00270 0.00694 -0.00876 2.00032 A16 1.86621 -0.00029 -0.00408 -0.00854 -0.01387 1.85234 A17 1.89986 -0.00052 0.00540 0.00431 0.01387 1.91374 A18 1.90527 0.00011 -0.00207 0.00200 0.00301 1.90828 A19 1.90742 0.00047 -0.00904 -0.00091 -0.00748 1.89994 A20 1.90553 0.00004 0.00138 0.00206 0.00428 1.90980 A21 1.95750 -0.00053 0.00600 0.00263 0.00279 1.96029 A22 1.87821 -0.00033 0.00132 -0.00488 -0.00440 1.87380 A23 1.90585 0.00010 -0.00565 -0.00002 -0.00372 1.90213 A24 1.90766 0.00025 0.00593 0.00079 0.00813 1.91579 A25 2.00697 -0.00052 0.01230 -0.01265 -0.00905 1.99791 A26 1.90310 -0.00040 0.00099 0.00246 0.00515 1.90825 A27 1.90039 -0.00066 0.00568 -0.00807 0.00153 1.90192 A28 1.89642 0.00069 -0.00084 0.01038 0.01190 1.90832 A29 1.86596 -0.00041 -0.00462 -0.00413 -0.01062 1.85535 A30 3.90736 -0.00119 0.01798 -0.02072 -0.00752 3.89983 A31 4.16437 -0.00083 0.00623 -0.00126 0.00423 4.16860 D1 0.01121 -0.00017 -0.04282 -0.01711 -0.06092 -0.04971 D2 -3.11530 -0.00022 -0.04138 -0.02081 -0.06352 3.10437 D3 -3.11392 -0.00021 -0.04326 -0.02031 -0.06477 3.10449 D4 0.04276 -0.00026 -0.04182 -0.02401 -0.06737 -0.02461 D5 -0.43201 -0.00019 -0.02243 -0.08637 -0.10970 -0.54171 D6 1.62645 -0.00059 -0.03124 -0.09875 -0.12996 1.49648 D7 -2.55631 -0.00030 -0.02808 -0.08991 -0.11952 -2.67583 D8 2.69393 -0.00016 -0.02203 -0.08333 -0.10605 2.58789 D9 -1.53080 -0.00056 -0.03084 -0.09572 -0.12631 -1.65710 D10 0.56964 -0.00026 -0.02767 -0.08687 -0.11586 0.45377 D11 1.86539 0.00047 0.10563 0.18329 0.28757 2.15297 D12 -2.40115 -0.00009 0.10265 0.17039 0.27404 -2.12711 D13 -0.25537 0.00049 0.09753 0.16807 0.26463 0.00926 D14 -1.26196 0.00042 0.10698 0.17980 0.28510 -0.97685 D15 0.75469 -0.00013 0.10400 0.16689 0.27157 1.02626 D16 2.90047 0.00044 0.09888 0.16457 0.26216 -3.12056 D17 -3.07259 0.00019 0.05844 0.05028 0.10962 -2.96297 D18 1.16052 0.00029 0.06126 0.05550 0.11676 1.27728 D19 -0.95653 0.00030 0.04902 0.05135 0.10162 -0.85491 D20 1.07992 0.00008 0.05438 0.04832 0.10311 1.18303 D21 -0.97016 0.00019 0.05720 0.05354 0.11025 -0.85991 D22 -3.08720 0.00019 0.04496 0.04939 0.09510 -2.99210 D23 -0.97109 -0.00012 0.06210 0.05047 0.11241 -0.85868 D24 -3.02117 -0.00001 0.06491 0.05568 0.11955 -2.90161 D25 1.14497 -0.00001 0.05267 0.05154 0.10441 1.24938 D26 -0.17152 -0.00066 -0.07431 -0.18964 -0.26293 -0.43445 D27 1.96287 -0.00044 -0.06617 -0.18306 -0.24979 1.71307 D28 -2.28000 -0.00093 -0.08164 -0.20649 -0.28629 -2.56629 D29 -0.14561 -0.00071 -0.07350 -0.19990 -0.27315 -0.41876 D30 1.97192 -0.00035 -0.07865 -0.19979 -0.27913 1.69279 D31 -2.17688 -0.00013 -0.07051 -0.19320 -0.26600 -2.44288 D32 0.77123 -0.00042 0.00808 0.08824 0.09409 0.86532 D33 2.89004 0.00041 0.00185 0.08950 0.08987 2.97990 D34 -1.36676 -0.00006 -0.00100 0.08587 0.08459 -1.28217 D35 2.88819 -0.00010 -0.00329 0.08879 0.08392 2.97211 D36 -1.27618 0.00073 -0.00952 0.09005 0.07970 -1.19649 D37 0.75021 0.00026 -0.01238 0.08642 0.07442 0.82463 D38 -1.34460 -0.00030 -0.00151 0.08336 0.08112 -1.26348 D39 0.77422 0.00053 -0.00774 0.08462 0.07689 0.85111 D40 2.80061 0.00006 -0.01060 0.08099 0.07162 2.87222 Item Value Threshold Converged? Maximum Force 0.002675 0.000450 NO RMS Force 0.000658 0.000300 NO Maximum Displacement 0.473037 0.001800 NO RMS Displacement 0.132744 0.001200 NO Predicted change in Energy=-8.362605D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.532138 -0.157936 -0.018889 2 1 0 -2.612296 -0.295357 0.142885 3 6 0 -0.986000 1.059764 -0.082900 4 1 0 -1.609669 1.968212 -0.021693 5 6 0 -0.725852 -1.392527 -0.144395 6 1 0 -1.179878 -2.214728 0.470415 7 1 0 -0.751038 -1.736001 -1.217708 8 6 0 0.461615 1.313399 -0.252561 9 1 0 0.605494 1.953727 -1.168888 10 1 0 0.819270 1.931572 0.621261 11 6 0 0.709041 -1.167066 0.279660 12 1 0 1.320249 -2.069432 -0.008520 13 1 0 0.757510 -1.072767 1.395162 14 6 0 1.312807 0.063420 -0.365171 15 1 0 2.309340 0.274977 0.112365 16 1 0 1.520989 -0.148576 -1.448987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100817 0.000000 3 C 1.336098 2.128889 0.000000 4 H 2.127563 2.481147 1.103624 0.000000 5 C 1.479886 2.201133 2.466818 3.477177 0.000000 6 H 2.143338 2.417247 3.326566 4.233660 1.122562 7 H 2.130158 2.718630 3.026433 3.986088 1.127213 8 C 2.488871 3.491905 1.479427 2.184559 2.956994 9 H 3.217311 4.139239 2.124004 2.494637 3.744260 10 H 3.210133 4.118701 2.124828 2.512862 3.744765 11 C 2.475956 3.436548 2.821948 3.911163 1.513133 12 H 3.433662 4.316848 3.887954 4.988704 2.159442 13 H 2.842348 3.678064 3.126050 4.105918 2.161677 14 C 2.874477 3.974075 2.521288 3.505292 2.514886 15 H 3.868022 4.954666 3.393124 4.271258 3.472590 16 H 3.371476 4.431664 3.100206 4.039676 2.880567 6 7 8 9 10 6 H 0.000000 7 H 1.806334 0.000000 8 C 3.957887 3.420654 0.000000 9 H 4.821917 3.931495 1.127110 0.000000 10 H 4.605556 4.393036 1.128548 1.803004 0.000000 11 C 2.168409 2.167401 2.548958 3.442145 3.119359 12 H 2.549731 2.421475 3.498621 4.247721 4.081131 13 H 2.431606 3.089124 2.914847 3.969524 3.103028 14 C 3.478741 2.867785 1.516461 2.172444 2.169474 15 H 4.301334 3.896029 2.150716 2.713467 2.285517 16 H 3.904839 2.781279 2.165890 2.310036 3.017507 11 12 13 14 15 11 C 0.000000 12 H 1.127336 0.000000 13 H 1.120529 1.811171 0.000000 14 C 1.514740 2.162478 2.167497 0.000000 15 H 2.160656 2.547384 2.422840 1.125111 0.000000 16 H 2.164440 2.409341 3.086456 1.123806 1.799643 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.741670 1.261857 -0.005774 2 1 0 1.363785 2.164670 -0.104256 3 6 0 -0.591029 1.321894 -0.079717 4 1 0 -1.112628 2.287528 -0.195783 5 6 0 1.464636 -0.013560 0.195961 6 1 0 2.461629 0.021816 -0.318723 7 1 0 1.670256 -0.145118 1.296425 8 6 0 -1.481621 0.143182 -0.001044 9 1 0 -2.209386 0.303117 0.844625 10 1 0 -2.100622 0.101465 -0.943762 11 6 0 0.666035 -1.193834 -0.312724 12 1 0 1.164383 -2.145508 0.029116 13 1 0 0.675697 -1.195177 -1.433211 14 6 0 -0.763749 -1.179267 0.187217 15 1 0 -1.348324 -1.974317 -0.353195 16 1 0 -0.780435 -1.460101 1.275240 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7782799 4.5812631 2.5624843 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0473210647 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999397 0.006734 -0.000750 -0.034067 Ang= 3.98 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.146235289409E-01 A.U. after 11 cycles NFock= 10 Conv=0.93D-08 -V/T= 0.9993 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 -0.000709666 0.001758243 0.001528877 2 1 -0.000022553 -0.000039888 -0.001640425 3 6 -0.002722551 0.001663094 -0.001381883 4 1 0.000307289 -0.000952669 0.001110877 5 6 -0.000887466 -0.002658935 -0.001940961 6 1 0.000533600 0.000227074 0.000407955 7 1 -0.000258768 0.000574444 0.001163688 8 6 0.000603461 0.001968685 0.001629427 9 1 0.000803254 -0.001571995 0.000849962 10 1 -0.001084806 -0.001500273 -0.000954755 11 6 0.003621961 -0.001614649 -0.001675904 12 1 -0.001079390 0.002722467 0.001496771 13 1 -0.000045385 0.000689381 0.000315386 14 6 0.003481020 0.000777047 -0.001083203 15 1 -0.000655230 -0.001476871 -0.000535051 16 1 -0.001884770 -0.000565156 0.000709240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003621961 RMS 0.001464835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003147004 RMS 0.000767900 Search for a local minimum. Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -1.51D-03 DEPred=-8.36D-04 R= 1.81D+00 TightC=F SS= 1.41D+00 RLast= 1.08D+00 DXNew= 3.6937D+00 3.2290D+00 Trust test= 1.81D+00 RLast= 1.08D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00041 0.00558 0.01161 0.01337 0.01880 Eigenvalues --- 0.02109 0.03174 0.03668 0.04234 0.04994 Eigenvalues --- 0.05382 0.05808 0.05981 0.07707 0.08345 Eigenvalues --- 0.08669 0.09251 0.10123 0.10669 0.11439 Eigenvalues --- 0.12142 0.16032 0.16045 0.17715 0.20041 Eigenvalues --- 0.21675 0.26270 0.27824 0.28800 0.30348 Eigenvalues --- 0.33859 0.36947 0.37183 0.37227 0.37230 Eigenvalues --- 0.37230 0.37340 0.37482 0.37884 0.38686 Eigenvalues --- 0.47160 0.62969 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.87162538D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.18432 -0.93975 -0.24457 Iteration 1 RMS(Cart)= 0.14529546 RMS(Int)= 0.22543293 Iteration 2 RMS(Cart)= 0.12802363 RMS(Int)= 0.13278011 Iteration 3 RMS(Cart)= 0.09280010 RMS(Int)= 0.05941847 Iteration 4 RMS(Cart)= 0.05841200 RMS(Int)= 0.02539640 Iteration 5 RMS(Cart)= 0.00356946 RMS(Int)= 0.02517369 Iteration 6 RMS(Cart)= 0.00003464 RMS(Int)= 0.02517368 Iteration 7 RMS(Cart)= 0.00000122 RMS(Int)= 0.02517368 Iteration 8 RMS(Cart)= 0.00000004 RMS(Int)= 0.02517368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08024 -0.00021 0.00254 0.00359 0.00613 2.08637 R2 2.52486 -0.00029 -0.00510 0.00330 0.00572 2.53058 R3 2.79658 0.00200 -0.01055 0.00439 0.01699 2.81357 R4 2.08555 -0.00090 0.00426 0.00166 0.00592 2.09147 R5 2.79571 0.00173 -0.00521 0.00257 -0.01606 2.77966 R6 2.12134 -0.00016 0.00163 0.00515 0.00678 2.12811 R7 2.13012 -0.00128 0.00221 0.00059 0.00280 2.13292 R8 2.85941 0.00180 -0.00500 -0.00410 0.00411 2.86351 R9 2.12993 -0.00148 0.00337 0.00389 0.00726 2.13719 R10 2.13265 -0.00190 0.00320 0.00044 0.00364 2.13628 R11 2.86570 0.00076 -0.01559 -0.01355 -0.05502 2.81068 R12 2.13036 -0.00315 0.00977 -0.00251 0.00726 2.13762 R13 2.11749 0.00037 -0.00433 0.00407 -0.00027 2.11723 R14 2.86244 -0.00159 0.00070 -0.01310 -0.01659 2.84586 R15 2.12615 -0.00109 0.00206 0.00195 0.00401 2.13017 R16 2.12369 -0.00093 0.00074 0.00252 0.00326 2.12694 A1 2.11987 0.00012 -0.01299 -0.00714 0.00292 2.12279 A2 2.02966 -0.00004 -0.01366 -0.01759 -0.00840 2.02125 A3 2.13360 -0.00008 0.02671 0.02498 0.00529 2.13888 A4 2.11362 0.00013 -0.00645 0.00030 0.03198 2.14561 A5 2.16725 -0.00108 0.01870 0.00167 -0.05580 2.11145 A6 2.00226 0.00096 -0.01222 -0.00148 0.02349 2.02574 A7 1.92221 -0.00003 -0.01112 -0.00375 -0.00148 1.92072 A8 1.89946 -0.00015 -0.01573 -0.01136 -0.01906 1.88041 A9 1.94828 0.00029 0.03870 0.02186 0.02468 1.97296 A10 1.86427 0.00023 -0.00909 0.00000 -0.01410 1.85017 A11 1.91685 -0.00016 -0.00393 -0.00855 -0.00358 1.91327 A12 1.91075 -0.00018 -0.00057 0.00080 0.01135 1.92210 A13 1.89182 0.00011 0.01858 0.02586 0.08613 1.97795 A14 1.89148 -0.00035 -0.01135 -0.00382 0.00778 1.89926 A15 2.00032 0.00125 -0.01131 -0.04089 -0.16231 1.83800 A16 1.85234 0.00054 -0.01783 0.00715 -0.02241 1.82993 A17 1.91374 -0.00134 0.01830 0.00513 0.07314 1.98688 A18 1.90828 -0.00025 0.00285 0.01000 0.02390 1.93218 A19 1.89994 0.00031 -0.01199 0.00783 0.02098 1.92092 A20 1.90980 0.00020 0.00554 0.00146 0.00964 1.91944 A21 1.96029 0.00010 0.00538 -0.01354 -0.05416 1.90613 A22 1.87380 -0.00004 -0.00476 -0.00295 -0.01492 1.85888 A23 1.90213 -0.00023 -0.00636 0.00909 0.01811 1.92024 A24 1.91579 -0.00035 0.01167 -0.00134 0.02216 1.93795 A25 1.99791 -0.00044 -0.00647 -0.04153 -0.13140 1.86652 A26 1.90825 0.00010 0.00644 0.01500 0.03353 1.94178 A27 1.90192 -0.00071 0.00377 0.02616 0.06747 1.96939 A28 1.90832 -0.00016 0.01381 -0.01510 0.01593 1.92425 A29 1.85535 0.00025 -0.01417 0.00833 -0.02241 1.83293 A30 3.89983 -0.00115 -0.00270 -0.01537 -0.06392 3.83591 A31 4.16860 -0.00050 0.00716 -0.00550 -0.01193 4.15667 D1 -0.04971 0.00065 -0.08693 0.02362 -0.07194 -0.12165 D2 3.10437 0.00024 -0.08952 -0.02772 -0.11566 2.98871 D3 3.10449 0.00034 -0.09165 -0.00053 -0.10972 2.99477 D4 -0.02461 -0.00007 -0.09424 -0.05187 -0.15344 -0.17805 D5 -0.54171 -0.00076 -0.13767 -0.22491 -0.36882 -0.91054 D6 1.49648 -0.00059 -0.16471 -0.23365 -0.39733 1.09916 D7 -2.67583 -0.00073 -0.15125 -0.22634 -0.38035 -3.05617 D8 2.58789 -0.00047 -0.13320 -0.20189 -0.33303 2.25486 D9 -1.65710 -0.00030 -0.16024 -0.21063 -0.36153 -2.01863 D10 0.45377 -0.00044 -0.14678 -0.20332 -0.34455 0.10922 D11 2.15297 -0.00041 0.37706 0.38909 0.74273 2.89569 D12 -2.12711 0.00010 0.36001 0.40894 0.76800 -1.35910 D13 0.00926 0.00038 0.34709 0.39105 0.70375 0.71301 D14 -0.97685 -0.00079 0.37460 0.34068 0.70177 -0.27508 D15 1.02626 -0.00028 0.35755 0.36053 0.72705 1.75331 D16 -3.12056 -0.00001 0.34463 0.34264 0.66279 -2.45777 D17 -2.96297 0.00002 0.15001 0.10343 0.25718 -2.70579 D18 1.27728 -0.00023 0.15945 0.10168 0.25743 1.53471 D19 -0.85491 0.00001 0.13728 0.11149 0.25888 -0.59603 D20 1.18303 -0.00003 0.14089 0.09933 0.24460 1.42762 D21 -0.85991 -0.00028 0.15033 0.09758 0.24485 -0.61506 D22 -2.99210 -0.00005 0.12816 0.10739 0.24630 -2.74580 D23 -0.85868 -0.00011 0.15458 0.10381 0.25717 -0.60152 D24 -2.90161 -0.00035 0.16401 0.10207 0.25742 -2.64420 D25 1.24938 -0.00012 0.14185 0.11188 0.25887 1.50825 D26 -0.43445 -0.00055 -0.33706 -0.45386 -0.75998 -1.19442 D27 1.71307 -0.00100 -0.31869 -0.49176 -0.80527 0.90781 D28 -2.56629 -0.00055 -0.36726 -0.46262 -0.80524 2.91166 D29 -0.41876 -0.00101 -0.34889 -0.50052 -0.85052 -1.26929 D30 1.69279 -0.00031 -0.35775 -0.47980 -0.83727 0.85552 D31 -2.44288 -0.00076 -0.33938 -0.51770 -0.88256 2.95775 D32 0.86532 -0.00005 0.11423 0.22796 0.30912 1.17444 D33 2.97990 0.00045 0.10707 0.23346 0.32105 -2.98223 D34 -1.28217 0.00026 0.09983 0.24963 0.34321 -0.93895 D35 2.97211 0.00025 0.09826 0.23529 0.31250 -2.99857 D36 -1.19649 0.00075 0.09110 0.24079 0.32443 -0.87205 D37 0.82463 0.00056 0.08386 0.25696 0.34659 1.17122 D38 -1.26348 -0.00013 0.09555 0.23625 0.31835 -0.94512 D39 0.85111 0.00037 0.08839 0.24175 0.33028 1.18139 D40 2.87222 0.00018 0.08116 0.25791 0.35244 -3.05852 Item Value Threshold Converged? Maximum Force 0.003147 0.000450 NO RMS Force 0.000768 0.000300 NO Maximum Displacement 1.513166 0.001800 NO RMS Displacement 0.389157 0.001200 NO Predicted change in Energy=-2.446801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491937 -0.148738 -0.205304 2 1 0 -2.581637 -0.294921 -0.305974 3 6 0 -0.932539 1.062695 -0.318243 4 1 0 -1.500352 1.961295 -0.626501 5 6 0 -0.691559 -1.381803 0.030707 6 1 0 -1.116257 -1.957131 0.900674 7 1 0 -0.812546 -2.048369 -0.872065 8 6 0 0.486732 1.274342 0.005042 9 1 0 0.888387 2.263507 -0.368155 10 1 0 0.601874 1.320322 1.128695 11 6 0 0.776525 -1.098013 0.276360 12 1 0 1.398113 -2.001360 -0.001409 13 1 0 0.953332 -0.913155 1.367157 14 6 0 1.196376 0.090098 -0.548285 15 1 0 2.311283 0.256169 -0.540357 16 1 0 0.933650 -0.074255 -1.630309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104061 0.000000 3 C 1.339123 2.136070 0.000000 4 H 2.151678 2.522385 1.106759 0.000000 5 C 1.488877 2.206142 2.481009 3.501767 0.000000 6 H 2.152814 2.523149 3.261726 4.223015 1.126150 7 H 2.124792 2.554354 3.162252 4.075633 1.128692 8 C 2.446331 3.460377 1.470931 2.195280 2.905879 9 H 3.392844 4.311668 2.181791 2.421600 3.992944 10 H 2.884742 3.847341 2.124718 2.812635 3.190615 11 C 2.505802 3.501617 2.818353 3.919017 1.515306 12 H 3.438920 4.340865 3.862739 4.949189 2.179819 13 H 3.006044 3.959493 3.209527 4.272902 2.170574 14 C 2.720608 3.805304 2.351839 3.283266 2.462930 15 H 3.839361 4.929432 3.349955 4.176534 3.467870 16 H 2.814189 3.762951 2.548889 3.327981 2.666451 6 7 8 9 10 6 H 0.000000 7 H 1.800880 0.000000 8 C 3.716739 3.673942 0.000000 9 H 4.841725 4.662550 1.130951 0.000000 10 H 3.707515 4.165538 1.130473 1.792274 0.000000 11 C 2.170363 2.178807 2.405340 3.424577 2.570082 12 H 2.671660 2.376398 3.400129 4.310848 3.597874 13 H 2.364464 3.069389 2.618819 3.620318 2.273500 14 C 3.411583 2.951888 1.487346 2.202501 2.163133 15 H 4.327042 3.896054 2.159426 2.466514 2.615384 16 H 3.762076 2.742492 2.166292 2.657106 3.109184 11 12 13 14 15 11 C 0.000000 12 H 1.131178 0.000000 13 H 1.120389 1.804160 0.000000 14 C 1.505962 2.171167 2.175891 0.000000 15 H 2.203705 2.494149 2.617242 1.127235 0.000000 16 H 2.169828 2.565692 3.112706 1.125528 1.787470 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.525149 1.333997 0.064666 2 1 0 0.994429 2.328908 0.158899 3 6 0 -0.805350 1.185046 0.035718 4 1 0 -1.508431 2.020752 0.215130 5 6 0 1.462066 0.178443 0.004379 6 1 0 2.236439 0.350562 -0.794956 7 1 0 2.026079 0.141676 0.981356 8 6 0 -1.414823 -0.115849 -0.280279 9 1 0 -2.515689 -0.168129 -0.026484 10 1 0 -1.367131 -0.279055 -1.397891 11 6 0 0.760451 -1.141728 -0.242680 12 1 0 1.384713 -1.994376 0.160868 13 1 0 0.654136 -1.318463 -1.343922 14 6 0 -0.584759 -1.122295 0.434043 15 1 0 -1.091217 -2.129341 0.429825 16 1 0 -0.469737 -0.858212 1.522089 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9376777 4.6654864 2.7070246 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1726929408 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997120 0.027876 -0.001730 -0.070516 Ang= 8.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.676375258524E-02 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9997 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 -0.002488051 -0.001719538 -0.000969749 2 1 0.003034340 -0.000420614 -0.002696176 3 6 -0.024690704 0.012475676 0.003542468 4 1 -0.000765405 -0.004683933 0.003612829 5 6 -0.008780168 -0.004401036 0.003084914 6 1 0.000476954 0.001871571 -0.000919543 7 1 0.001296947 0.002050019 0.001251075 8 6 0.000996284 0.027446129 0.003693343 9 1 -0.003342490 -0.007757312 -0.002566035 10 1 0.000667601 0.000694345 -0.001751119 11 6 0.005536840 -0.019090819 -0.003772832 12 1 -0.004171958 0.004126665 0.001119092 13 1 0.000471939 0.001037469 0.000019637 14 6 0.035222160 -0.008162894 -0.009073093 15 1 -0.002858650 -0.003602577 0.003956912 16 1 -0.000605640 0.000136848 0.001468275 ------------------------------------------------------------------- Cartesian Forces: Max 0.035222160 RMS 0.008759797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028727245 RMS 0.004989398 Search for a local minimum. Step number 10 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 7.86D-03 DEPred=-2.45D-03 R=-3.21D+00 Trust test=-3.21D+00 RLast= 3.11D+00 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62657. Iteration 1 RMS(Cart)= 0.15075954 RMS(Int)= 0.10367408 Iteration 2 RMS(Cart)= 0.08953782 RMS(Int)= 0.02871012 Iteration 3 RMS(Cart)= 0.02782889 RMS(Int)= 0.00518221 Iteration 4 RMS(Cart)= 0.00086293 RMS(Int)= 0.00510501 Iteration 5 RMS(Cart)= 0.00000092 RMS(Int)= 0.00510501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08637 -0.00269 -0.00384 0.00000 -0.00384 2.08253 R2 2.53058 0.00451 -0.00358 0.00000 -0.00544 2.52514 R3 2.81357 0.00559 -0.01064 0.00000 -0.01511 2.79846 R4 2.09147 -0.00442 -0.00371 0.00000 -0.00371 2.08776 R5 2.77966 0.02041 0.01006 0.00000 0.01232 2.79198 R6 2.12811 -0.00185 -0.00425 0.00000 -0.00425 2.12387 R7 2.13292 -0.00235 -0.00175 0.00000 -0.00175 2.13117 R8 2.86351 0.00822 -0.00257 0.00000 -0.00437 2.85915 R9 2.13719 -0.00713 -0.00455 0.00000 -0.00455 2.13264 R10 2.13628 -0.00164 -0.00228 0.00000 -0.00228 2.13400 R11 2.81068 0.02873 0.03447 0.00000 0.03919 2.84986 R12 2.13762 -0.00586 -0.00455 0.00000 -0.00455 2.13307 R13 2.11723 0.00026 0.00017 0.00000 0.00017 2.11739 R14 2.84586 0.01071 0.01039 0.00000 0.01129 2.85715 R15 2.13017 -0.00333 -0.00251 0.00000 -0.00251 2.12765 R16 2.12694 -0.00129 -0.00204 0.00000 -0.00204 2.12490 A1 2.12279 -0.00205 -0.00183 0.00000 -0.00630 2.11649 A2 2.02125 -0.00284 0.00526 0.00000 0.00079 2.02205 A3 2.13888 0.00489 -0.00331 0.00000 0.00576 2.14464 A4 2.14561 -0.00052 -0.02004 0.00000 -0.02771 2.11790 A5 2.11145 -0.00488 0.03496 0.00000 0.05044 2.16189 A6 2.02574 0.00545 -0.01472 0.00000 -0.02236 2.00338 A7 1.92072 -0.00310 0.00093 0.00000 -0.00212 1.91860 A8 1.88041 -0.00009 0.01194 0.00000 0.01085 1.89125 A9 1.97296 0.00481 -0.01546 0.00000 -0.00864 1.96432 A10 1.85017 0.00133 0.00883 0.00000 0.00974 1.85991 A11 1.91327 -0.00062 0.00225 0.00000 0.00023 1.91350 A12 1.92210 -0.00256 -0.00711 0.00000 -0.00888 1.91321 A13 1.97795 -0.00004 -0.05397 0.00000 -0.06173 1.91622 A14 1.89926 -0.00252 -0.00487 0.00000 -0.01104 1.88822 A15 1.83800 0.00379 0.10170 0.00000 0.12527 1.96327 A16 1.82993 0.00193 0.01404 0.00000 0.01702 1.84695 A17 1.98688 -0.00080 -0.04583 0.00000 -0.05566 1.93122 A18 1.93218 -0.00274 -0.01497 0.00000 -0.01833 1.91385 A19 1.92092 0.00199 -0.01315 0.00000 -0.01779 1.90313 A20 1.91944 -0.00283 -0.00604 0.00000 -0.00723 1.91221 A21 1.90613 0.00115 0.03393 0.00000 0.04344 1.94958 A22 1.85888 0.00050 0.00935 0.00000 0.01093 1.86981 A23 1.92024 -0.00076 -0.01135 0.00000 -0.01508 1.90516 A24 1.93795 -0.00006 -0.01388 0.00000 -0.01584 1.92211 A25 1.86652 -0.00216 0.08233 0.00000 0.10035 1.96687 A26 1.94178 -0.00211 -0.02101 0.00000 -0.02394 1.91785 A27 1.96939 -0.00332 -0.04228 0.00000 -0.05022 1.91917 A28 1.92425 -0.00185 -0.00998 0.00000 -0.01491 1.90934 A29 1.83293 0.00326 0.01404 0.00000 0.01855 1.85149 A30 3.83591 -0.00548 0.04005 0.00000 0.05013 3.88604 A31 4.15667 -0.00419 0.00748 0.00000 0.00907 4.16573 D1 -0.12165 0.00045 0.04508 0.00000 0.04663 -0.07502 D2 2.98871 0.00275 0.07247 0.00000 0.07301 3.06172 D3 2.99477 -0.00012 0.06875 0.00000 0.07188 3.06665 D4 -0.17805 0.00217 0.09614 0.00000 0.09825 -0.07980 D5 -0.91054 -0.00062 0.23109 0.00000 0.23223 -0.67830 D6 1.09916 -0.00072 0.24895 0.00000 0.24877 1.34793 D7 -3.05617 -0.00093 0.23831 0.00000 0.23956 -2.81661 D8 2.25486 -0.00008 0.20866 0.00000 0.20836 2.46322 D9 -2.01863 -0.00018 0.22652 0.00000 0.22489 -1.79374 D10 0.10922 -0.00038 0.21588 0.00000 0.21568 0.32490 D11 2.89569 -0.00339 -0.46537 0.00000 -0.46093 2.43476 D12 -1.35910 -0.00265 -0.48121 0.00000 -0.48151 -1.84061 D13 0.71301 -0.00507 -0.44095 0.00000 -0.43694 0.27607 D14 -0.27508 -0.00133 -0.43971 0.00000 -0.43632 -0.71140 D15 1.75331 -0.00059 -0.45555 0.00000 -0.45690 1.29641 D16 -2.45777 -0.00301 -0.41529 0.00000 -0.41232 -2.87009 D17 -2.70579 -0.00197 -0.16114 0.00000 -0.16273 -2.86852 D18 1.53471 -0.00208 -0.16130 0.00000 -0.16136 1.37335 D19 -0.59603 -0.00093 -0.16221 0.00000 -0.16533 -0.76136 D20 1.42762 -0.00089 -0.15326 0.00000 -0.15414 1.27348 D21 -0.61506 -0.00099 -0.15342 0.00000 -0.15277 -0.76783 D22 -2.74580 0.00015 -0.15432 0.00000 -0.15674 -2.90254 D23 -0.60152 -0.00065 -0.16113 0.00000 -0.16092 -0.76244 D24 -2.64420 -0.00076 -0.16129 0.00000 -0.15956 -2.80375 D25 1.50825 0.00039 -0.16220 0.00000 -0.16352 1.34472 D26 -1.19442 0.00689 0.47618 0.00000 0.47400 -0.72043 D27 0.90781 0.00204 0.50456 0.00000 0.50595 1.41376 D28 2.91166 0.00470 0.50454 0.00000 0.50077 -2.87076 D29 -1.26929 -0.00015 0.53291 0.00000 0.53271 -0.73657 D30 0.85552 0.00468 0.52461 0.00000 0.52603 1.38155 D31 2.95775 -0.00017 0.55299 0.00000 0.55798 -2.76745 D32 1.17444 -0.00743 -0.19369 0.00000 -0.18840 0.98604 D33 -2.98223 -0.00324 -0.20116 0.00000 -0.19747 3.10349 D34 -0.93895 -0.00247 -0.21505 0.00000 -0.21397 -1.15293 D35 -2.99857 -0.00472 -0.19580 0.00000 -0.19260 3.09201 D36 -0.87205 -0.00052 -0.20328 0.00000 -0.20167 -1.07372 D37 1.17122 0.00025 -0.21717 0.00000 -0.21817 0.95305 D38 -0.94512 -0.00462 -0.19947 0.00000 -0.19786 -1.14298 D39 1.18139 -0.00042 -0.20695 0.00000 -0.20693 0.97447 D40 -3.05852 0.00035 -0.22083 0.00000 -0.22343 3.00124 Item Value Threshold Converged? Maximum Force 0.028727 0.000450 NO RMS Force 0.004989 0.000300 NO Maximum Displacement 1.031417 0.001800 NO RMS Displacement 0.249337 0.001200 NO Predicted change in Energy=-7.110364D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523563 -0.155799 -0.085924 2 1 0 -2.615312 -0.290424 -0.019380 3 6 0 -0.978749 1.061405 -0.170456 4 1 0 -1.605876 1.967728 -0.247028 5 6 0 -0.717811 -1.398240 -0.075055 6 1 0 -1.161493 -2.136241 0.647202 7 1 0 -0.780310 -1.871132 -1.096975 8 6 0 0.476909 1.314148 -0.164318 9 1 0 0.728084 2.119482 -0.913957 10 1 0 0.757307 1.735065 0.845360 11 6 0 0.731143 -1.146943 0.280668 12 1 0 1.342440 -2.052344 -0.003389 13 1 0 0.828271 -1.017727 1.389423 14 6 0 1.280081 0.066694 -0.434666 15 1 0 2.345222 0.249771 -0.119042 16 1 0 1.313102 -0.134761 -1.540428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102028 0.000000 3 C 1.336247 2.128052 0.000000 4 H 2.131220 2.483955 1.104795 0.000000 5 C 1.480883 2.197923 2.475286 3.485394 0.000000 6 H 2.142596 2.442327 3.305587 4.223705 1.123902 7 H 2.125327 2.650863 3.081816 4.017563 1.127765 8 C 2.483703 3.486759 1.477450 2.184491 2.965193 9 H 3.306427 4.217370 2.141401 2.432117 3.894706 10 H 3.105645 4.028019 2.121223 2.613824 3.583397 11 C 2.490072 3.467335 2.829142 3.929541 1.512995 12 H 3.437684 4.332253 3.887321 4.991283 2.162781 13 H 2.907008 3.791036 3.165649 4.185210 2.163297 14 C 2.833998 3.933711 2.482251 3.460908 2.503382 15 H 3.890127 4.990855 3.422014 4.310328 3.478512 16 H 3.187899 4.215478 2.925785 3.822797 2.805050 6 7 8 9 10 6 H 0.000000 7 H 1.804920 0.000000 8 C 3.904883 3.549149 0.000000 9 H 4.911100 4.270099 1.128544 0.000000 10 H 4.325283 4.375110 1.129267 1.801062 0.000000 11 C 2.166825 2.169525 2.513884 3.478027 2.936926 12 H 2.588434 2.394752 3.479699 4.314012 3.925204 13 H 2.400235 3.081884 2.824041 3.893286 2.806939 14 C 3.461885 2.905002 1.508082 2.179073 2.166846 15 H 4.310132 3.901735 2.150707 2.596699 2.378581 16 H 3.862029 2.755723 2.166157 2.411706 3.081744 11 12 13 14 15 11 C 0.000000 12 H 1.128771 0.000000 13 H 1.120477 1.809621 0.000000 14 C 1.511936 2.163380 2.169655 0.000000 15 H 2.171596 2.513699 2.486596 1.125905 0.000000 16 H 2.163234 2.457738 3.098180 1.124449 1.798187 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.661916 1.296750 0.024625 2 1 0 1.224965 2.243769 0.000179 3 6 0 -0.673050 1.281942 -0.031966 4 1 0 -1.258624 2.218781 -0.034358 5 6 0 1.476124 0.063690 0.122830 6 1 0 2.401417 0.164449 -0.507119 7 1 0 1.824113 -0.048198 1.189712 8 6 0 -1.480536 0.046622 -0.101319 9 1 0 -2.393716 0.149742 0.553722 10 1 0 -1.868904 -0.061841 -1.156141 11 6 0 0.709557 -1.172422 -0.293772 12 1 0 1.262467 -2.087799 0.067476 13 1 0 0.670357 -1.230415 -1.412060 14 6 0 -0.690449 -1.180935 0.277070 15 1 0 -1.246733 -2.091258 -0.082822 16 1 0 -0.636718 -1.271111 1.396609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8217838 4.5893193 2.5822537 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2412073480 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Lowest energy guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999582 0.008041 -0.001493 -0.027743 Ang= 3.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998876 -0.020004 -0.000866 0.042969 Ang= -5.43 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.155116467656E-01 A.U. after 10 cycles NFock= 9 Conv=0.34D-08 -V/T= 0.9993 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 -0.001105836 0.001246806 0.001130761 2 1 0.000614931 -0.000146708 -0.002127120 3 6 -0.006252519 0.004072314 -0.001362698 4 1 0.000038959 -0.001920284 0.002063398 5 6 -0.002554572 -0.003547192 -0.000729277 6 1 0.000520764 0.000635491 0.000080853 7 1 0.000150544 0.000962528 0.001143398 8 6 0.000614229 0.006585311 0.001815958 9 1 -0.000034458 -0.003972865 0.000780881 10 1 -0.000576894 -0.001295294 -0.001226125 11 6 0.003996354 -0.004608231 -0.001212547 12 1 -0.001826899 0.003284813 0.001460417 13 1 0.000138250 0.001200030 0.000170952 14 6 0.009811997 -0.000741602 -0.003517151 15 1 -0.001680709 -0.001775071 0.000419500 16 1 -0.001854142 0.000019954 0.001108798 ------------------------------------------------------------------- Cartesian Forces: Max 0.009811997 RMS 0.002663137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005117187 RMS 0.001322599 Search for a local minimum. Step number 11 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 11 ITU= 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00527 0.01131 0.01366 0.01870 Eigenvalues --- 0.02237 0.03143 0.03715 0.04101 0.04978 Eigenvalues --- 0.05434 0.05758 0.05886 0.07741 0.08343 Eigenvalues --- 0.08595 0.09401 0.10065 0.10437 0.11327 Eigenvalues --- 0.12102 0.16021 0.16134 0.17174 0.19731 Eigenvalues --- 0.21689 0.26302 0.27819 0.30092 0.30385 Eigenvalues --- 0.33447 0.36963 0.37220 0.37229 0.37230 Eigenvalues --- 0.37256 0.37343 0.37478 0.37951 0.38676 Eigenvalues --- 0.47584 0.62831 RFO step: Lambda=-7.73145374D-04 EMin= 1.09559105D-03 Quartic linear search produced a step of -0.06522. Iteration 1 RMS(Cart)= 0.01920254 RMS(Int)= 0.00026236 Iteration 2 RMS(Cart)= 0.00026085 RMS(Int)= 0.00014791 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00014791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08253 -0.00072 -0.00015 -0.00306 -0.00321 2.07932 R2 2.52514 0.00047 -0.00002 -0.00060 -0.00067 2.52447 R3 2.79846 0.00249 -0.00012 0.00378 0.00351 2.80198 R4 2.08776 -0.00174 -0.00014 -0.00472 -0.00487 2.08289 R5 2.79198 0.00505 0.00024 0.01334 0.01367 2.80564 R6 2.12387 -0.00057 -0.00017 -0.00412 -0.00429 2.11958 R7 2.13117 -0.00145 -0.00007 -0.00620 -0.00627 2.12490 R8 2.85915 0.00301 0.00002 0.00724 0.00719 2.86634 R9 2.13264 -0.00336 -0.00018 -0.00862 -0.00880 2.12384 R10 2.13400 -0.00172 -0.00009 -0.00620 -0.00629 2.12771 R11 2.84986 0.00512 0.00103 0.00993 0.01111 2.86098 R12 2.13307 -0.00399 -0.00018 -0.00944 -0.00962 2.12345 R13 2.11739 0.00032 0.00001 -0.00209 -0.00209 2.11531 R14 2.85715 0.00072 0.00035 0.00748 0.00785 2.86500 R15 2.12765 -0.00176 -0.00010 -0.00639 -0.00648 2.12117 R16 2.12490 -0.00115 -0.00008 -0.00477 -0.00485 2.12005 A1 2.11649 -0.00027 0.00022 -0.00063 -0.00052 2.11598 A2 2.02205 -0.00057 0.00050 -0.00222 -0.00183 2.02022 A3 2.14464 0.00083 -0.00072 0.00285 0.00232 2.14696 A4 2.11790 -0.00013 -0.00028 -0.00077 -0.00125 2.11665 A5 2.16189 -0.00207 0.00035 -0.01094 -0.01018 2.15171 A6 2.00338 0.00220 -0.00007 0.01169 0.01142 2.01480 A7 1.91860 -0.00057 0.00024 -0.00319 -0.00303 1.91557 A8 1.89125 0.00001 0.00054 -0.00351 -0.00294 1.88831 A9 1.96432 0.00088 -0.00105 0.00680 0.00583 1.97016 A10 1.85991 0.00041 0.00028 0.00451 0.00480 1.86471 A11 1.91350 -0.00002 0.00022 -0.00351 -0.00330 1.91020 A12 1.91321 -0.00074 -0.00016 -0.00120 -0.00139 1.91182 A13 1.91622 -0.00008 -0.00159 -0.00065 -0.00244 1.91378 A14 1.88822 -0.00020 0.00021 0.00533 0.00532 1.89353 A15 1.96327 0.00168 0.00242 0.00422 0.00726 1.97053 A16 1.84695 0.00108 0.00035 0.00359 0.00401 1.85097 A17 1.93122 -0.00180 -0.00114 -0.01499 -0.01643 1.91479 A18 1.91385 -0.00068 -0.00036 0.00296 0.00247 1.91632 A19 1.90313 0.00031 -0.00021 0.00289 0.00258 1.90571 A20 1.91221 0.00004 -0.00016 -0.00291 -0.00312 1.90909 A21 1.94958 0.00039 0.00070 -0.00008 0.00079 1.95037 A22 1.86981 0.00016 0.00026 0.00116 0.00147 1.87128 A23 1.90516 -0.00027 -0.00020 0.00644 0.00612 1.91129 A24 1.92211 -0.00063 -0.00041 -0.00730 -0.00773 1.91438 A25 1.96687 -0.00153 0.00202 -0.02412 -0.02153 1.94534 A26 1.91785 -0.00019 -0.00063 -0.00442 -0.00506 1.91279 A27 1.91917 -0.00094 -0.00112 -0.00685 -0.00821 1.91095 A28 1.90934 0.00030 -0.00007 0.01740 0.01710 1.92644 A29 1.85149 0.00062 0.00025 0.00925 0.00969 1.86118 A30 3.88604 -0.00246 0.00090 -0.03097 -0.02974 3.85630 A31 4.16573 -0.00069 0.00019 0.00766 0.00782 4.17356 D1 -0.07502 0.00099 0.00165 0.02975 0.03146 -0.04356 D2 3.06172 0.00069 0.00278 0.02557 0.02837 3.09009 D3 3.06665 0.00075 0.00247 0.02001 0.02262 3.08927 D4 -0.07980 0.00045 0.00360 0.01582 0.01953 -0.06027 D5 -0.67830 -0.00073 0.00891 -0.05296 -0.04403 -0.72233 D6 1.34793 -0.00054 0.00969 -0.05130 -0.04160 1.30633 D7 -2.81661 -0.00090 0.00918 -0.05086 -0.04163 -2.85825 D8 2.46322 -0.00050 0.00813 -0.04370 -0.03563 2.42759 D9 -1.79374 -0.00031 0.00891 -0.04204 -0.03320 -1.82694 D10 0.32490 -0.00067 0.00841 -0.04160 -0.03324 0.29166 D11 2.43476 -0.00109 -0.01838 0.01966 0.00143 2.43619 D12 -1.84061 0.00004 -0.01869 0.02651 0.00783 -1.83279 D13 0.27607 0.00011 -0.01740 0.03654 0.01934 0.29541 D14 -0.71140 -0.00137 -0.01731 0.01569 -0.00153 -0.71292 D15 1.29641 -0.00025 -0.01762 0.02254 0.00488 1.30129 D16 -2.87009 -0.00017 -0.01634 0.03257 0.01639 -2.85370 D17 -2.86852 -0.00029 -0.00616 0.00467 -0.00156 -2.87008 D18 1.37335 -0.00068 -0.00627 0.00326 -0.00304 1.37031 D19 -0.76136 -0.00017 -0.00610 0.01461 0.00837 -0.75299 D20 1.27348 -0.00015 -0.00590 0.00661 0.00070 1.27418 D21 -0.76783 -0.00054 -0.00601 0.00520 -0.00078 -0.76862 D22 -2.90254 -0.00003 -0.00584 0.01655 0.01062 -2.89192 D23 -0.76244 -0.00021 -0.00628 0.00389 -0.00240 -0.76484 D24 -2.80375 -0.00060 -0.00638 0.00248 -0.00388 -2.80763 D25 1.34472 -0.00009 -0.00622 0.01382 0.00753 1.35225 D26 -0.72043 -0.00012 0.01865 -0.05185 -0.03333 -0.75376 D27 1.41376 -0.00093 0.01952 -0.04936 -0.02976 1.38399 D28 -2.87076 0.00012 0.01986 -0.04293 -0.02322 -2.89397 D29 -0.73657 -0.00070 0.02073 -0.04044 -0.01965 -0.75622 D30 1.38155 0.00027 0.02030 -0.04029 -0.01999 1.36156 D31 -2.76745 -0.00055 0.02117 -0.03780 -0.01642 -2.78387 D32 0.98604 -0.00082 -0.00787 0.02350 0.01569 1.00173 D33 3.10349 -0.00013 -0.00806 0.01584 0.00787 3.11136 D34 -1.15293 0.00026 -0.00843 0.03314 0.02477 -1.12815 D35 3.09201 -0.00036 -0.00782 0.03137 0.02357 3.11558 D36 -1.07372 0.00033 -0.00801 0.02371 0.01575 -1.05797 D37 0.95305 0.00072 -0.00838 0.04101 0.03265 0.98570 D38 -1.14298 -0.00069 -0.00786 0.03236 0.02447 -1.11852 D39 0.97447 0.00000 -0.00805 0.02469 0.01664 0.99111 D40 3.00124 0.00038 -0.00841 0.04200 0.03355 3.03478 Item Value Threshold Converged? Maximum Force 0.005117 0.000450 NO RMS Force 0.001323 0.000300 NO Maximum Displacement 0.090892 0.001800 NO RMS Displacement 0.019202 0.001200 NO Predicted change in Energy=-3.996237D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.527055 -0.154997 -0.098710 2 1 0 -2.618059 -0.294506 -0.067478 3 6 0 -0.986345 1.064519 -0.169528 4 1 0 -1.616018 1.966438 -0.239845 5 6 0 -0.717685 -1.396974 -0.068070 6 1 0 -1.157698 -2.118105 0.669776 7 1 0 -0.784143 -1.884348 -1.079223 8 6 0 0.477954 1.308925 -0.150211 9 1 0 0.736061 2.116804 -0.887666 10 1 0 0.759578 1.710841 0.863143 11 6 0 0.737181 -1.144423 0.278721 12 1 0 1.343534 -2.051841 0.011167 13 1 0 0.835090 -0.994521 1.383681 14 6 0 1.286919 0.065180 -0.451471 15 1 0 2.352906 0.235707 -0.144003 16 1 0 1.297224 -0.118015 -1.558248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100331 0.000000 3 C 1.335890 2.125995 0.000000 4 H 2.127985 2.479045 1.102220 0.000000 5 C 1.482742 2.197011 2.478189 3.485548 0.000000 6 H 2.140277 2.449839 3.295890 4.209627 1.121632 7 H 2.122258 2.629539 3.092613 4.028043 1.124447 8 C 2.483099 3.487568 1.484682 2.196606 2.959424 9 H 3.302306 4.211561 2.142361 2.444291 3.889955 10 H 3.104062 4.036819 2.128941 2.631610 3.564825 11 C 2.499636 3.478484 2.837411 3.934960 1.516799 12 H 3.442437 4.334585 3.895214 4.996851 2.164198 13 H 2.912389 3.810527 3.157488 4.172654 2.163483 14 C 2.844532 3.940263 2.499180 3.476580 2.510642 15 H 3.899846 4.999747 3.440666 4.330932 3.478497 16 H 3.179334 4.193206 2.922605 3.817081 2.813578 6 7 8 9 10 6 H 0.000000 7 H 1.803658 0.000000 8 C 3.884878 3.557098 0.000000 9 H 4.893507 4.284499 1.123890 0.000000 10 H 4.286510 4.368208 1.125938 1.797413 0.000000 11 C 2.165998 2.169315 2.504017 3.463534 2.914547 12 H 2.587339 2.396667 3.474193 4.307497 3.901877 13 H 2.396520 3.078897 2.790383 3.853462 2.756019 14 C 3.464113 2.912735 1.513963 2.168611 2.171290 15 H 4.304301 3.900044 2.160389 2.589547 2.393545 16 H 3.871833 2.771549 2.165624 2.399792 3.081706 11 12 13 14 15 11 C 0.000000 12 H 1.123680 0.000000 13 H 1.119373 1.805613 0.000000 14 C 1.516091 2.167721 2.166772 0.000000 15 H 2.166569 2.505151 2.480130 1.122473 0.000000 16 H 2.177525 2.490962 3.104316 1.121883 1.799910 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.714553 1.272438 0.034776 2 1 0 1.316442 2.193502 0.044678 3 6 0 -0.618842 1.316923 -0.033656 4 1 0 -1.159692 2.277293 -0.041341 5 6 0 1.477547 0.003459 0.112580 6 1 0 2.390203 0.069480 -0.536079 7 1 0 1.837989 -0.125194 1.169894 8 6 0 -1.471493 0.104134 -0.113729 9 1 0 -2.382728 0.239581 0.530035 10 1 0 -1.848684 0.001871 -1.169667 11 6 0 0.655559 -1.204815 -0.293734 12 1 0 1.176530 -2.138820 0.051057 13 1 0 0.593131 -1.253226 -1.410315 14 6 0 -0.741051 -1.157630 0.294302 15 1 0 -1.324817 -2.050469 -0.054983 16 1 0 -0.696017 -1.221078 1.413484 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7823032 4.6002835 2.5784816 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1827500801 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999786 0.000489 -0.000439 0.020687 Ang= 2.37 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.159516842750E-01 A.U. after 10 cycles NFock= 9 Conv=0.72D-08 -V/T= 0.9993 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 0.000923906 0.000026764 0.000840560 2 1 -0.000471002 -0.000415209 -0.001237934 3 6 0.001370859 0.001718031 -0.000600989 4 1 0.000408497 -0.000461210 0.001318306 5 6 -0.000161575 -0.000438789 -0.000300436 6 1 -0.000087972 -0.000355738 0.000837945 7 1 0.000144565 -0.000131043 -0.000475868 8 6 -0.001709880 0.003497348 -0.000111314 9 1 -0.000145662 -0.001028258 -0.000717704 10 1 -0.000553417 -0.001184619 0.000145957 11 6 0.000821801 -0.001210878 -0.003435890 12 1 -0.000564145 0.001268316 0.000307555 13 1 0.000244877 0.001085252 0.001018706 14 6 0.001706752 -0.000633494 0.001424570 15 1 -0.000294624 -0.000453386 0.000266006 16 1 -0.001632979 -0.001283087 0.000720529 ------------------------------------------------------------------- Cartesian Forces: Max 0.003497348 RMS 0.001113197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002001590 RMS 0.000588602 Search for a local minimum. Step number 12 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 12 DE= -4.40D-04 DEPred=-4.00D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.5227D+00 4.6937D-01 Trust test= 1.10D+00 RLast= 1.56D-01 DXMaxT set to 1.50D+00 ITU= 1 0 -1 1 1 1 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00112 0.00525 0.00897 0.01316 0.01738 Eigenvalues --- 0.02612 0.03023 0.03707 0.04107 0.04992 Eigenvalues --- 0.05308 0.05586 0.06094 0.07743 0.08329 Eigenvalues --- 0.08636 0.09416 0.09852 0.10295 0.11467 Eigenvalues --- 0.12162 0.15969 0.16206 0.18103 0.19759 Eigenvalues --- 0.21477 0.26384 0.27823 0.29566 0.33137 Eigenvalues --- 0.34513 0.36641 0.37136 0.37221 0.37230 Eigenvalues --- 0.37269 0.37344 0.37553 0.38001 0.38912 Eigenvalues --- 0.47265 0.62305 RFO step: Lambda=-4.81493398D-04 EMin= 1.11721802D-03 Quartic linear search produced a step of 0.14926. Iteration 1 RMS(Cart)= 0.01859282 RMS(Int)= 0.00025475 Iteration 2 RMS(Cart)= 0.00028762 RMS(Int)= 0.00005304 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00005304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07932 0.00048 -0.00048 0.00098 0.00051 2.07983 R2 2.52447 0.00101 -0.00010 0.00175 0.00162 2.52608 R3 2.80198 0.00035 0.00052 -0.00347 -0.00297 2.79901 R4 2.08289 -0.00069 -0.00073 -0.00265 -0.00337 2.07952 R5 2.80564 -0.00176 0.00204 -0.00301 -0.00099 2.80465 R6 2.11958 0.00081 -0.00064 0.00262 0.00198 2.12156 R7 2.12490 0.00048 -0.00094 0.00096 0.00002 2.12492 R8 2.86634 -0.00037 0.00107 -0.00214 -0.00105 2.86529 R9 2.12384 -0.00030 -0.00131 -0.00091 -0.00222 2.12162 R10 2.12771 -0.00043 -0.00094 -0.00231 -0.00325 2.12447 R11 2.86098 0.00142 0.00166 0.00773 0.00941 2.87038 R12 2.12345 -0.00140 -0.00144 -0.00513 -0.00657 2.11688 R13 2.11531 0.00117 -0.00031 0.00552 0.00521 2.12052 R14 2.86500 -0.00200 0.00117 -0.00684 -0.00566 2.85934 R15 2.12117 -0.00028 -0.00097 -0.00124 -0.00221 2.11896 R16 2.12005 -0.00052 -0.00072 -0.00067 -0.00140 2.11866 A1 2.11598 0.00003 -0.00008 0.00073 0.00072 2.11670 A2 2.02022 -0.00060 -0.00027 -0.00664 -0.00684 2.01338 A3 2.14696 0.00057 0.00035 0.00588 0.00607 2.15303 A4 2.11665 0.00019 -0.00019 -0.00133 -0.00144 2.11521 A5 2.15171 -0.00029 -0.00152 0.00139 -0.00028 2.15143 A6 2.01480 0.00009 0.00170 -0.00007 0.00170 2.01651 A7 1.91557 0.00019 -0.00045 -0.00065 -0.00109 1.91448 A8 1.88831 0.00034 -0.00044 0.00196 0.00158 1.88989 A9 1.97016 -0.00062 0.00087 -0.00473 -0.00400 1.96616 A10 1.86471 0.00010 0.00072 0.00524 0.00594 1.87064 A11 1.91020 0.00016 -0.00049 -0.00150 -0.00197 1.90823 A12 1.91182 -0.00013 -0.00021 0.00028 0.00012 1.91195 A13 1.91378 -0.00004 -0.00036 0.00143 0.00108 1.91486 A14 1.89353 0.00006 0.00079 -0.00301 -0.00226 1.89128 A15 1.97053 -0.00036 0.00108 -0.00637 -0.00545 1.96508 A16 1.85097 0.00083 0.00060 0.01956 0.02015 1.87112 A17 1.91479 0.00009 -0.00245 -0.00267 -0.00514 1.90965 A18 1.91632 -0.00051 0.00037 -0.00730 -0.00689 1.90943 A19 1.90571 0.00001 0.00039 0.00439 0.00479 1.91050 A20 1.90909 0.00036 -0.00047 0.00001 -0.00051 1.90859 A21 1.95037 0.00016 0.00012 -0.00133 -0.00128 1.94909 A22 1.87128 0.00021 0.00022 0.00294 0.00317 1.87445 A23 1.91129 -0.00006 0.00091 0.00382 0.00473 1.91601 A24 1.91438 -0.00067 -0.00115 -0.00959 -0.01072 1.90366 A25 1.94534 0.00078 -0.00321 0.00448 0.00125 1.94660 A26 1.91279 0.00032 -0.00075 -0.00153 -0.00250 1.91029 A27 1.91095 -0.00074 -0.00123 0.00246 0.00124 1.91219 A28 1.92644 -0.00133 0.00255 -0.02959 -0.02714 1.89930 A29 1.86118 0.00090 0.00145 0.01424 0.01566 1.87684 A30 3.85630 0.00004 -0.00444 0.00694 0.00249 3.85879 A31 4.17356 -0.00012 0.00117 -0.01805 -0.01687 4.15668 D1 -0.04356 0.00057 0.00470 0.04141 0.04615 0.00259 D2 3.09009 0.00051 0.00423 0.03981 0.04408 3.13417 D3 3.08927 0.00021 0.00338 0.03674 0.04019 3.12945 D4 -0.06027 0.00015 0.00291 0.03514 0.03812 -0.02215 D5 -0.72233 -0.00058 -0.00657 -0.02936 -0.03592 -0.75825 D6 1.30633 -0.00016 -0.00621 -0.02237 -0.02854 1.27779 D7 -2.85825 -0.00049 -0.00621 -0.02368 -0.02986 -2.88811 D8 2.42759 -0.00024 -0.00532 -0.02496 -0.03032 2.39727 D9 -1.82694 0.00017 -0.00496 -0.01797 -0.02293 -1.84987 D10 0.29166 -0.00015 -0.00496 -0.01928 -0.02425 0.26742 D11 2.43619 -0.00085 0.00021 -0.03744 -0.03721 2.39897 D12 -1.83279 0.00014 0.00117 -0.01503 -0.01383 -1.84661 D13 0.29541 -0.00069 0.00289 -0.03061 -0.02764 0.26777 D14 -0.71292 -0.00091 -0.00023 -0.03896 -0.03918 -0.75211 D15 1.30129 0.00009 0.00073 -0.01656 -0.01580 1.28549 D16 -2.85370 -0.00075 0.00245 -0.03213 -0.02961 -2.88331 D17 -2.87008 0.00010 -0.00023 -0.00751 -0.00777 -2.87784 D18 1.37031 -0.00036 -0.00045 -0.01357 -0.01405 1.35626 D19 -0.75299 0.00014 0.00125 -0.00060 0.00062 -0.75237 D20 1.27418 0.00017 0.00010 -0.00233 -0.00222 1.27196 D21 -0.76862 -0.00029 -0.00012 -0.00839 -0.00850 -0.77712 D22 -2.89192 0.00021 0.00159 0.00458 0.00617 -2.88575 D23 -0.76484 0.00003 -0.00036 -0.00795 -0.00832 -0.77316 D24 -2.80763 -0.00043 -0.00058 -0.01401 -0.01461 -2.82224 D25 1.35225 0.00007 0.00112 -0.00104 0.00007 1.35232 D26 -0.75376 0.00026 -0.00497 0.00762 0.00266 -0.75110 D27 1.38399 -0.00069 -0.00444 -0.02793 -0.03240 1.35159 D28 -2.89397 0.00049 -0.00347 0.01216 0.00874 -2.88523 D29 -0.75622 -0.00045 -0.00293 -0.02339 -0.02633 -0.78255 D30 1.36156 -0.00027 -0.00298 -0.00574 -0.00867 1.35290 D31 -2.78387 -0.00121 -0.00245 -0.04129 -0.04373 -2.82760 D32 1.00173 0.00009 0.00234 0.00895 0.01130 1.01303 D33 3.11136 0.00020 0.00117 0.02700 0.02817 3.13953 D34 -1.12815 0.00007 0.00370 0.02843 0.03207 -1.09609 D35 3.11558 0.00016 0.00352 0.01620 0.01974 3.13532 D36 -1.05797 0.00028 0.00235 0.03426 0.03661 -1.02136 D37 0.98570 0.00014 0.00487 0.03568 0.04051 1.02621 D38 -1.11852 -0.00001 0.00365 0.01641 0.02006 -1.09846 D39 0.99111 0.00010 0.00248 0.03446 0.03693 1.02804 D40 3.03478 -0.00003 0.00501 0.03588 0.04082 3.07561 Item Value Threshold Converged? Maximum Force 0.002002 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.087235 0.001800 NO RMS Displacement 0.018603 0.001200 NO Predicted change in Energy=-2.532604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520111 -0.155346 -0.111224 2 1 0 -2.611008 -0.301135 -0.113641 3 6 0 -0.983308 1.068017 -0.157222 4 1 0 -1.616536 1.967149 -0.196495 5 6 0 -0.714212 -1.397476 -0.072364 6 1 0 -1.156546 -2.112280 0.671819 7 1 0 -0.775001 -1.889135 -1.081810 8 6 0 0.479963 1.315931 -0.146911 9 1 0 0.734000 2.114732 -0.893815 10 1 0 0.765871 1.706378 0.867820 11 6 0 0.737941 -1.140637 0.280180 12 1 0 1.348542 -2.045828 0.029875 13 1 0 0.827753 -0.970529 1.385697 14 6 0 1.285878 0.065015 -0.451690 15 1 0 2.358050 0.223428 -0.164158 16 1 0 1.258168 -0.137601 -1.554026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100599 0.000000 3 C 1.336746 2.127413 0.000000 4 H 2.126394 2.478094 1.100435 0.000000 5 C 1.481172 2.191233 2.481586 3.485727 0.000000 6 H 2.138908 2.452071 3.291141 4.196105 1.122681 7 H 2.122087 2.613430 3.105319 4.045107 1.124458 8 C 2.483188 3.488569 1.484159 2.195871 2.965500 9 H 3.293436 4.199306 2.141805 2.456228 3.886863 10 H 3.106486 4.049283 2.125522 2.622334 3.564898 11 C 2.494553 3.474956 2.834108 3.927991 1.516245 12 H 3.438460 4.329272 3.894684 4.994689 2.164664 13 H 2.901338 3.810667 3.133083 4.136161 2.164690 14 C 2.835146 3.928622 2.498386 3.479547 2.506617 15 H 3.896974 4.996925 3.446455 4.340385 3.474845 16 H 3.130628 4.131825 2.903238 3.812714 2.769998 6 7 8 9 10 6 H 0.000000 7 H 1.808475 0.000000 8 C 3.886015 3.566711 0.000000 9 H 4.888047 4.282918 1.122713 0.000000 10 H 4.279749 4.370705 1.124220 1.808626 0.000000 11 C 2.164844 2.168930 2.506728 3.460594 2.907162 12 H 2.586885 2.402048 3.476652 4.305941 3.888535 13 H 2.398054 3.082410 2.774481 3.837161 2.727243 14 C 3.459526 2.909120 1.518942 2.168268 2.169237 15 H 4.301950 3.888576 2.172803 2.597493 2.408143 16 H 3.832047 2.724819 2.167564 2.404919 3.083497 11 12 13 14 15 11 C 0.000000 12 H 1.120205 0.000000 13 H 1.122128 1.807137 0.000000 14 C 1.513098 2.165985 2.158292 0.000000 15 H 2.163993 2.491240 2.483826 1.121304 0.000000 16 H 2.154305 2.481580 3.085612 1.121144 1.808816 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.670751 1.289956 0.042818 2 1 0 1.244419 2.228359 0.083101 3 6 0 -0.663218 1.295155 -0.043143 4 1 0 -1.228367 2.238713 -0.078686 5 6 0 1.477848 0.049746 0.108724 6 1 0 2.380008 0.149944 -0.551942 7 1 0 1.850001 -0.073350 1.162647 8 6 0 -1.479613 0.057478 -0.109351 9 1 0 -2.382228 0.163474 0.549841 10 1 0 -1.850303 -0.066304 -1.163456 11 6 0 0.691553 -1.181031 -0.298619 12 1 0 1.242837 -2.100537 0.026118 13 1 0 0.609470 -1.216519 -1.417178 14 6 0 -0.698389 -1.179399 0.299315 15 1 0 -1.247869 -2.101303 -0.025473 16 1 0 -0.611563 -1.213907 1.416560 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7943918 4.5981456 2.5840994 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2523575486 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 0.000171 -0.001897 -0.016372 Ang= 1.89 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161584175783E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 0.9993 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 -0.000398116 0.001524072 0.000387855 2 1 -0.000580780 0.000161976 -0.000123113 3 6 0.000934556 -0.000585666 -0.000707683 4 1 -0.000143425 0.000495691 0.000252462 5 6 0.000681249 -0.001101616 -0.000520533 6 1 -0.000071379 -0.000139263 0.000030137 7 1 0.000031871 -0.000474640 -0.000150336 8 6 0.000554608 -0.001441822 0.000309857 9 1 -0.000047683 -0.000194865 0.000051105 10 1 0.000156133 0.000343554 0.000130309 11 6 -0.000064661 0.000058090 0.002079961 12 1 0.000311193 -0.000278061 -0.000191148 13 1 -0.000091853 -0.000202033 0.000081475 14 6 -0.000947098 0.000580707 -0.000836816 15 1 -0.000605730 0.000612514 -0.000107732 16 1 0.000281114 0.000641361 -0.000685799 ------------------------------------------------------------------- Cartesian Forces: Max 0.002079961 RMS 0.000616010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706387 RMS 0.000398773 Search for a local minimum. Step number 13 out of a maximum of 97 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 12 13 DE= -2.07D-04 DEPred=-2.53D-04 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 2.5227D+00 5.4296D-01 Trust test= 8.16D-01 RLast= 1.81D-01 DXMaxT set to 1.50D+00 ITU= 1 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00109 0.00528 0.00763 0.01327 0.01663 Eigenvalues --- 0.02648 0.03143 0.03973 0.04214 0.05015 Eigenvalues --- 0.05350 0.05713 0.06129 0.07783 0.08494 Eigenvalues --- 0.08702 0.09355 0.10161 0.10249 0.11409 Eigenvalues --- 0.12116 0.16069 0.16206 0.18130 0.19830 Eigenvalues --- 0.21453 0.27502 0.28554 0.30503 0.32935 Eigenvalues --- 0.34634 0.36405 0.37183 0.37223 0.37261 Eigenvalues --- 0.37325 0.37504 0.37848 0.38175 0.39055 Eigenvalues --- 0.47286 0.62484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-3.08524271D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85725 0.14275 Iteration 1 RMS(Cart)= 0.01126019 RMS(Int)= 0.00006526 Iteration 2 RMS(Cart)= 0.00008440 RMS(Int)= 0.00002780 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07983 0.00055 -0.00007 0.00128 0.00121 2.08104 R2 2.52608 -0.00020 -0.00023 0.00109 0.00089 2.52697 R3 2.79901 0.00171 0.00042 0.00719 0.00764 2.80665 R4 2.07952 0.00048 0.00048 -0.00012 0.00036 2.07988 R5 2.80465 -0.00075 0.00014 -0.00208 -0.00194 2.80271 R6 2.12156 0.00014 -0.00028 0.00061 0.00033 2.12188 R7 2.12492 0.00034 0.00000 0.00022 0.00022 2.12514 R8 2.86529 0.00047 0.00015 0.00303 0.00317 2.86846 R9 2.12162 -0.00018 0.00032 -0.00068 -0.00036 2.12126 R10 2.12447 0.00028 0.00046 -0.00090 -0.00043 2.12404 R11 2.87038 -0.00161 -0.00134 -0.00227 -0.00364 2.86674 R12 2.11688 0.00044 0.00094 -0.00127 -0.00033 2.11655 R13 2.12052 0.00004 -0.00074 0.00124 0.00050 2.12102 R14 2.85934 0.00124 0.00081 0.00284 0.00362 2.86296 R15 2.11896 -0.00052 0.00032 -0.00232 -0.00200 2.11696 R16 2.11866 0.00055 0.00020 0.00070 0.00090 2.11956 A1 2.11670 -0.00012 -0.00010 -0.00124 -0.00134 2.11536 A2 2.01338 0.00039 0.00098 -0.00037 0.00062 2.01399 A3 2.15303 -0.00027 -0.00087 0.00159 0.00071 2.15374 A4 2.11521 0.00004 0.00021 0.00118 0.00139 2.11660 A5 2.15143 0.00026 0.00004 -0.00218 -0.00218 2.14925 A6 2.01651 -0.00030 -0.00024 0.00092 0.00068 2.01719 A7 1.91448 0.00019 0.00016 -0.00107 -0.00089 1.91359 A8 1.88989 0.00025 -0.00023 0.00356 0.00333 1.89322 A9 1.96616 -0.00044 0.00057 -0.00221 -0.00167 1.96449 A10 1.87064 -0.00017 -0.00085 -0.00002 -0.00087 1.86977 A11 1.90823 0.00005 0.00028 -0.00086 -0.00058 1.90765 A12 1.91195 0.00013 -0.00002 0.00075 0.00074 1.91269 A13 1.91486 -0.00019 -0.00015 -0.00268 -0.00282 1.91204 A14 1.89128 0.00003 0.00032 0.00484 0.00521 1.89649 A15 1.96508 0.00035 0.00078 -0.00405 -0.00338 1.96170 A16 1.87112 -0.00003 -0.00288 0.00252 -0.00036 1.87076 A17 1.90965 -0.00023 0.00073 -0.00419 -0.00343 1.90622 A18 1.90943 0.00005 0.00098 0.00399 0.00499 1.91442 A19 1.91050 0.00002 -0.00068 0.00216 0.00150 1.91200 A20 1.90859 0.00018 0.00007 0.00102 0.00110 1.90969 A21 1.94909 -0.00042 0.00018 -0.00550 -0.00536 1.94372 A22 1.87445 -0.00007 -0.00045 0.00131 0.00085 1.87530 A23 1.91601 0.00008 -0.00067 0.00026 -0.00039 1.91562 A24 1.90366 0.00022 0.00153 0.00102 0.00255 1.90622 A25 1.94660 0.00008 -0.00018 -0.00478 -0.00505 1.94154 A26 1.91029 -0.00021 0.00036 -0.00086 -0.00046 1.90983 A27 1.91219 0.00047 -0.00018 0.00373 0.00358 1.91577 A28 1.89930 0.00061 0.00387 0.00618 0.01010 1.90939 A29 1.87684 -0.00021 -0.00224 0.00282 0.00050 1.87734 A30 3.85879 0.00055 -0.00036 -0.00105 -0.00147 3.85732 A31 4.15668 0.00057 0.00241 0.00908 0.01148 4.16816 D1 0.00259 0.00021 -0.00659 0.02025 0.01366 0.01624 D2 3.13417 0.00013 -0.00629 0.01041 0.00412 3.13830 D3 3.12945 0.00014 -0.00574 0.01877 0.01301 -3.14073 D4 -0.02215 0.00006 -0.00544 0.00893 0.00347 -0.01867 D5 -0.75825 0.00000 0.00513 -0.02161 -0.01649 -0.77474 D6 1.27779 0.00005 0.00407 -0.02021 -0.01614 1.26165 D7 -2.88811 0.00010 0.00426 -0.01823 -0.01397 -2.90208 D8 2.39727 0.00007 0.00433 -0.02020 -0.01586 2.38141 D9 -1.84987 0.00012 0.00327 -0.01880 -0.01550 -1.86538 D10 0.26742 0.00017 0.00346 -0.01682 -0.01334 0.25407 D11 2.39897 0.00002 0.00531 0.00401 0.00929 2.40827 D12 -1.84661 -0.00011 0.00197 0.00830 0.01026 -1.83635 D13 0.26777 0.00020 0.00395 0.01406 0.01796 0.28574 D14 -0.75211 -0.00006 0.00559 -0.00532 0.00027 -0.75184 D15 1.28549 -0.00019 0.00225 -0.00102 0.00123 1.28673 D16 -2.88331 0.00012 0.00423 0.00474 0.00894 -2.87437 D17 -2.87784 0.00011 0.00111 0.00566 0.00678 -2.87106 D18 1.35626 0.00008 0.00201 0.00223 0.00424 1.36050 D19 -0.75237 -0.00005 -0.00009 0.00383 0.00377 -0.74860 D20 1.27196 0.00012 0.00032 0.00914 0.00946 1.28142 D21 -0.77712 0.00010 0.00121 0.00571 0.00692 -0.77020 D22 -2.88575 -0.00003 -0.00088 0.00731 0.00645 -2.87930 D23 -0.77316 0.00022 0.00119 0.00923 0.01042 -0.76273 D24 -2.82224 0.00019 0.00209 0.00581 0.00788 -2.81435 D25 1.35232 0.00007 -0.00001 0.00740 0.00741 1.35973 D26 -0.75110 -0.00050 -0.00038 -0.02805 -0.02842 -0.77951 D27 1.35159 0.00018 0.00463 -0.02395 -0.01933 1.33226 D28 -2.88523 -0.00034 -0.00125 -0.01888 -0.02012 -2.90535 D29 -0.78255 0.00034 0.00376 -0.01478 -0.01104 -0.79359 D30 1.35290 -0.00020 0.00124 -0.02181 -0.02058 1.33231 D31 -2.82760 0.00048 0.00624 -0.01771 -0.01150 -2.83910 D32 1.01303 0.00049 -0.00161 0.01978 0.01812 1.03115 D33 3.13953 -0.00007 -0.00402 0.01070 0.00664 -3.13701 D34 -1.09609 0.00029 -0.00458 0.01978 0.01521 -1.08088 D35 3.13532 0.00030 -0.00282 0.01902 0.01618 -3.13168 D36 -1.02136 -0.00026 -0.00523 0.00995 0.00470 -1.01666 D37 1.02621 0.00010 -0.00578 0.01903 0.01327 1.03948 D38 -1.09846 0.00039 -0.00286 0.02135 0.01848 -1.07998 D39 1.02804 -0.00018 -0.00527 0.01228 0.00700 1.03504 D40 3.07561 0.00019 -0.00583 0.02136 0.01557 3.09117 Item Value Threshold Converged? Maximum Force 0.001706 0.000450 NO RMS Force 0.000399 0.000300 NO Maximum Displacement 0.042684 0.001800 NO RMS Displacement 0.011279 0.001200 NO Predicted change in Energy=-4.689038D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519393 -0.154291 -0.120049 2 1 0 -2.611073 -0.298162 -0.136229 3 6 0 -0.981209 1.069139 -0.161554 4 1 0 -1.612415 1.970050 -0.197861 5 6 0 -0.713399 -1.400745 -0.069118 6 1 0 -1.156947 -2.106522 0.683174 7 1 0 -0.773617 -1.905279 -1.072355 8 6 0 0.481589 1.312742 -0.137959 9 1 0 0.740348 2.117586 -0.876423 10 1 0 0.766526 1.692643 0.880787 11 6 0 0.739941 -1.140399 0.283183 12 1 0 1.353232 -2.044420 0.036030 13 1 0 0.830283 -0.964232 1.387977 14 6 0 1.280775 0.064106 -0.459742 15 1 0 2.354046 0.228681 -0.184147 16 1 0 1.240757 -0.130215 -1.563678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101238 0.000000 3 C 1.337216 2.127583 0.000000 4 H 2.127800 2.479093 1.100627 0.000000 5 C 1.485217 2.195760 2.486080 3.490998 0.000000 6 H 2.141901 2.460908 3.290786 4.195488 1.122853 7 H 2.128151 2.614461 3.117662 4.060357 1.124574 8 C 2.481217 3.487058 1.483132 2.195563 2.965763 9 H 3.292409 4.197112 2.138700 2.453101 3.891501 10 H 3.104556 4.050407 2.128335 2.626747 3.558307 11 C 2.497918 3.480598 2.835878 3.929361 1.517924 12 H 3.442226 4.335297 3.896525 4.996573 2.167103 13 H 2.907082 3.822275 3.133233 4.134207 2.167170 14 C 2.829139 3.922038 2.493107 3.474443 2.505016 15 H 3.892853 4.993222 3.439594 4.331901 3.475267 16 H 3.114976 4.111255 2.888172 3.796994 2.768878 6 7 8 9 10 6 H 0.000000 7 H 1.808127 0.000000 8 C 3.879489 3.578310 0.000000 9 H 4.886222 4.302781 1.122524 0.000000 10 H 4.262917 4.373997 1.123991 1.808051 0.000000 11 C 2.166004 2.171033 2.502401 3.458201 2.895507 12 H 2.593000 2.402366 3.472834 4.304706 3.876013 13 H 2.398053 3.084039 2.763093 3.825337 2.705604 14 C 3.458378 2.911065 1.517015 2.163900 2.171083 15 H 4.304938 3.889084 2.164120 2.578998 2.407797 16 H 3.834465 2.729460 2.165904 2.403194 3.085955 11 12 13 14 15 11 C 0.000000 12 H 1.120029 0.000000 13 H 1.122393 1.807773 0.000000 14 C 1.515016 2.167239 2.162057 0.000000 15 H 2.167513 2.493411 2.493285 1.120245 0.000000 16 H 2.163836 2.497178 3.094567 1.121623 1.808681 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.649104 1.300212 0.047478 2 1 0 1.206002 2.248871 0.098805 3 6 0 -0.685025 1.284077 -0.041894 4 1 0 -1.266283 2.217832 -0.082146 5 6 0 1.479687 0.070240 0.103773 6 1 0 2.372742 0.186886 -0.566783 7 1 0 1.866634 -0.050743 1.152725 8 6 0 -1.477567 0.032746 -0.117572 9 1 0 -2.387681 0.124581 0.533056 10 1 0 -1.836792 -0.102099 -1.174043 11 6 0 0.707738 -1.172666 -0.300420 12 1 0 1.271064 -2.085267 0.022517 13 1 0 0.619479 -1.209871 -1.418719 14 6 0 -0.678856 -1.184076 0.309908 15 1 0 -1.222079 -2.113088 -0.001210 16 1 0 -0.593573 -1.200294 1.428166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7962555 4.5940463 2.5871644 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2481299371 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 0.000777 -0.000309 -0.007524 Ang= 0.87 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161800189828E-01 A.U. after 10 cycles NFock= 9 Conv=0.39D-08 -V/T= 0.9993 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 0.000793484 -0.000546781 0.000123348 2 1 0.000039247 -0.000042774 0.000043389 3 6 -0.000211859 -0.001495427 0.000634009 4 1 -0.000169331 0.000238705 -0.000181915 5 6 0.000063019 0.001346170 -0.000121071 6 1 -0.000114684 0.000147936 -0.000100766 7 1 -0.000001926 0.000035317 0.000090780 8 6 0.000018156 0.000144399 -0.000877576 9 1 0.000096967 0.000402701 -0.000006006 10 1 0.000023173 0.000046175 0.000208362 11 6 -0.000656457 0.000721878 0.000031125 12 1 0.000151230 -0.000297566 -0.000144621 13 1 -0.000069940 -0.000076228 -0.000419593 14 6 -0.000374991 -0.000260387 0.000631080 15 1 0.000385659 -0.000227736 -0.000031440 16 1 0.000028254 -0.000136382 0.000120892 ------------------------------------------------------------------- Cartesian Forces: Max 0.001495427 RMS 0.000427196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001544404 RMS 0.000257848 Search for a local minimum. Step number 14 out of a maximum of 97 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 12 13 14 DE= -2.16D-05 DEPred=-4.69D-05 R= 4.61D-01 Trust test= 4.61D-01 RLast= 8.57D-02 DXMaxT set to 1.50D+00 ITU= 0 1 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00123 0.00525 0.00768 0.01321 0.01702 Eigenvalues --- 0.02732 0.03187 0.03927 0.04463 0.05029 Eigenvalues --- 0.05423 0.05728 0.06139 0.07738 0.08444 Eigenvalues --- 0.08640 0.09381 0.10192 0.10374 0.11454 Eigenvalues --- 0.12080 0.16057 0.16198 0.18054 0.19878 Eigenvalues --- 0.21718 0.27526 0.29797 0.31741 0.34114 Eigenvalues --- 0.34650 0.37146 0.37187 0.37232 0.37317 Eigenvalues --- 0.37341 0.37669 0.38050 0.38701 0.39635 Eigenvalues --- 0.47468 0.63484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.02701653D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.61929 0.33154 0.04916 Iteration 1 RMS(Cart)= 0.00846534 RMS(Int)= 0.00003245 Iteration 2 RMS(Cart)= 0.00004423 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08104 -0.00003 -0.00048 0.00053 0.00005 2.08109 R2 2.52697 -0.00081 -0.00042 -0.00061 -0.00102 2.52595 R3 2.80665 -0.00154 -0.00276 -0.00031 -0.00308 2.80358 R4 2.07988 0.00030 0.00003 0.00083 0.00085 2.08074 R5 2.80271 0.00028 0.00079 0.00004 0.00082 2.80354 R6 2.12188 -0.00012 -0.00022 0.00006 -0.00016 2.12173 R7 2.12514 -0.00010 -0.00008 0.00022 0.00013 2.12527 R8 2.86846 -0.00064 -0.00116 -0.00045 -0.00160 2.86686 R9 2.12126 0.00032 0.00025 0.00026 0.00051 2.12177 R10 2.12404 0.00021 0.00032 0.00049 0.00081 2.12485 R11 2.86674 0.00010 0.00092 -0.00049 0.00043 2.86717 R12 2.11655 0.00035 0.00045 0.00066 0.00110 2.11765 R13 2.12102 -0.00043 -0.00045 -0.00035 -0.00080 2.12022 R14 2.86296 -0.00060 -0.00110 -0.00015 -0.00125 2.86172 R15 2.11696 0.00033 0.00087 -0.00005 0.00082 2.11777 R16 2.11956 -0.00010 -0.00028 0.00035 0.00007 2.11963 A1 2.11536 0.00005 0.00047 -0.00003 0.00045 2.11581 A2 2.01399 -0.00005 0.00010 0.00074 0.00085 2.01484 A3 2.15374 0.00000 -0.00057 -0.00073 -0.00130 2.15243 A4 2.11660 -0.00013 -0.00046 -0.00034 -0.00079 2.11581 A5 2.14925 0.00027 0.00085 0.00129 0.00213 2.15138 A6 2.01719 -0.00013 -0.00034 -0.00095 -0.00128 2.01591 A7 1.91359 -0.00026 0.00039 -0.00104 -0.00065 1.91294 A8 1.89322 -0.00001 -0.00135 0.00196 0.00062 1.89384 A9 1.96449 0.00025 0.00083 -0.00120 -0.00037 1.96412 A10 1.86977 0.00002 0.00004 -0.00051 -0.00047 1.86930 A11 1.90765 0.00005 0.00032 0.00035 0.00067 1.90832 A12 1.91269 -0.00006 -0.00029 0.00048 0.00019 1.91288 A13 1.91204 0.00025 0.00102 -0.00007 0.00095 1.91299 A14 1.89649 -0.00002 -0.00187 -0.00037 -0.00223 1.89426 A15 1.96170 -0.00045 0.00156 0.00040 0.00194 1.96365 A16 1.87076 -0.00013 -0.00085 -0.00018 -0.00104 1.86972 A17 1.90622 0.00029 0.00156 0.00046 0.00203 1.90824 A18 1.91442 0.00007 -0.00156 -0.00026 -0.00182 1.91260 A19 1.91200 -0.00005 -0.00080 -0.00025 -0.00105 1.91094 A20 1.90969 -0.00006 -0.00039 0.00071 0.00031 1.91000 A21 1.94372 0.00010 0.00210 -0.00120 0.00091 1.94463 A22 1.87530 0.00004 -0.00048 0.00054 0.00006 1.87536 A23 1.91562 -0.00008 -0.00008 -0.00102 -0.00110 1.91452 A24 1.90622 0.00004 -0.00044 0.00130 0.00086 1.90707 A25 1.94154 -0.00009 0.00186 0.00116 0.00303 1.94457 A26 1.90983 0.00008 0.00030 -0.00024 0.00006 1.90989 A27 1.91577 -0.00011 -0.00142 -0.00014 -0.00156 1.91421 A28 1.90939 -0.00016 -0.00251 0.00025 -0.00225 1.90715 A29 1.87734 0.00000 -0.00096 -0.00025 -0.00120 1.87615 A30 3.85732 -0.00020 0.00044 0.00103 0.00147 3.85878 A31 4.16816 -0.00021 -0.00354 0.00038 -0.00316 4.16500 D1 0.01624 -0.00006 -0.00747 0.00366 -0.00381 0.01243 D2 3.13830 0.00005 -0.00374 0.00419 0.00045 3.13874 D3 -3.14073 -0.00007 -0.00693 0.00224 -0.00469 3.13777 D4 -0.01867 0.00003 -0.00320 0.00277 -0.00043 -0.01910 D5 -0.77474 0.00008 0.00804 0.00386 0.01190 -0.76284 D6 1.26165 -0.00005 0.00755 0.00378 0.01133 1.27298 D7 -2.90208 0.00004 0.00679 0.00497 0.01175 -2.89032 D8 2.38141 0.00009 0.00753 0.00521 0.01274 2.39415 D9 -1.86538 -0.00004 0.00703 0.00514 0.01216 -1.85322 D10 0.25407 0.00005 0.00627 0.00632 0.01259 0.26666 D11 2.40827 0.00005 -0.00171 -0.00907 -0.01078 2.39749 D12 -1.83635 0.00003 -0.00323 -0.00954 -0.01276 -1.84911 D13 0.28574 -0.00020 -0.00548 -0.00986 -0.01534 0.27039 D14 -0.75184 0.00015 0.00183 -0.00856 -0.00674 -0.75858 D15 1.28673 0.00013 0.00031 -0.00903 -0.00872 1.27801 D16 -2.87437 -0.00009 -0.00195 -0.00936 -0.01130 -2.88567 D17 -2.87106 -0.00010 -0.00220 -0.00525 -0.00746 -2.87852 D18 1.36050 -0.00008 -0.00092 -0.00617 -0.00710 1.35340 D19 -0.74860 -0.00016 -0.00146 -0.00749 -0.00896 -0.75757 D20 1.28142 0.00003 -0.00349 -0.00336 -0.00686 1.27457 D21 -0.77020 0.00005 -0.00222 -0.00428 -0.00650 -0.77669 D22 -2.87930 -0.00003 -0.00276 -0.00560 -0.00836 -2.88766 D23 -0.76273 0.00001 -0.00356 -0.00322 -0.00678 -0.76952 D24 -2.81435 0.00003 -0.00228 -0.00414 -0.00642 -2.82078 D25 1.35973 -0.00005 -0.00282 -0.00546 -0.00829 1.35144 D26 -0.77951 0.00033 0.01069 0.00753 0.01821 -0.76130 D27 1.33226 0.00014 0.00895 0.00844 0.01739 1.34964 D28 -2.90535 0.00011 0.00723 0.00704 0.01427 -2.89109 D29 -0.79359 -0.00009 0.00550 0.00794 0.01344 -0.78014 D30 1.33231 0.00005 0.00826 0.00714 0.01540 1.34771 D31 -2.83910 -0.00014 0.00653 0.00805 0.01458 -2.82452 D32 1.03115 -0.00009 -0.00745 0.00111 -0.00635 1.02480 D33 -3.13701 0.00013 -0.00391 0.00073 -0.00319 -3.14020 D34 -1.08088 -0.00003 -0.00737 0.00049 -0.00688 -1.08775 D35 -3.13168 -0.00013 -0.00713 -0.00069 -0.00783 -3.13951 D36 -1.01666 0.00008 -0.00359 -0.00108 -0.00466 -1.02132 D37 1.03948 -0.00007 -0.00704 -0.00131 -0.00835 1.03112 D38 -1.07998 -0.00010 -0.00802 0.00013 -0.00790 -1.08788 D39 1.03504 0.00011 -0.00448 -0.00026 -0.00473 1.03030 D40 3.09117 -0.00004 -0.00793 -0.00049 -0.00842 3.08275 Item Value Threshold Converged? Maximum Force 0.001544 0.000450 NO RMS Force 0.000258 0.000300 YES Maximum Displacement 0.028467 0.001800 NO RMS Displacement 0.008465 0.001200 NO Predicted change in Energy=-1.346088D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.520059 -0.154984 -0.113794 2 1 0 -2.611864 -0.298802 -0.121650 3 6 0 -0.981850 1.067793 -0.156733 4 1 0 -1.613864 1.968824 -0.189568 5 6 0 -0.713547 -1.399545 -0.073263 6 1 0 -1.158182 -2.112471 0.671483 7 1 0 -0.771310 -1.895394 -1.081042 8 6 0 0.481125 1.313830 -0.144837 9 1 0 0.734842 2.113082 -0.891487 10 1 0 0.769607 1.704480 0.869310 11 6 0 0.737923 -1.140426 0.283962 12 1 0 1.351163 -2.045029 0.036165 13 1 0 0.825215 -0.967170 1.389033 14 6 0 1.282903 0.063691 -0.455209 15 1 0 2.354663 0.227319 -0.171529 16 1 0 1.252680 -0.134517 -1.558805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101264 0.000000 3 C 1.336674 2.127383 0.000000 4 H 2.127228 2.478456 1.101079 0.000000 5 C 1.483589 2.194899 2.483286 3.488553 0.000000 6 H 2.139946 2.455941 3.291066 4.195953 1.122769 7 H 2.127258 2.618622 3.111134 4.054233 1.124643 8 C 2.482563 3.488223 1.483568 2.195449 2.965598 9 H 3.291430 4.196459 2.139982 2.455590 3.886627 10 H 3.109128 4.053331 2.127378 2.621457 3.566954 11 C 2.495554 3.477631 2.833383 3.927157 1.517075 12 H 3.440738 4.333566 3.894846 4.995333 2.166022 13 H 2.901456 3.813448 3.129849 4.130514 2.166344 14 C 2.832134 3.925796 2.495279 3.477263 2.504547 15 H 3.893965 4.994565 3.440776 4.333863 3.474227 16 H 3.126749 4.126390 2.899048 3.809977 2.770050 6 7 8 9 10 6 H 0.000000 7 H 1.807799 0.000000 8 C 3.885003 3.569902 0.000000 9 H 4.886892 4.286293 1.122792 0.000000 10 H 4.280727 4.374631 1.124421 1.807919 0.000000 11 C 2.165701 2.170483 2.504633 3.459335 2.904673 12 H 2.589400 2.403213 3.474430 4.304680 3.884734 13 H 2.400095 3.084115 2.770219 3.833652 2.722300 14 C 3.458903 2.906798 1.517243 2.165805 2.170257 15 H 4.304111 3.886494 2.165956 2.588100 2.403696 16 H 3.833894 2.724973 2.166175 2.401076 3.083993 11 12 13 14 15 11 C 0.000000 12 H 1.120614 0.000000 13 H 1.121972 1.807942 0.000000 14 C 1.514356 2.166289 2.161801 0.000000 15 H 2.166113 2.492732 2.490255 1.120678 0.000000 16 H 2.161623 2.490720 3.092861 1.121661 1.808266 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.662887 1.293887 0.044433 2 1 0 1.229661 2.237037 0.089352 3 6 0 -0.670852 1.290455 -0.044021 4 1 0 -1.242551 2.230532 -0.086338 5 6 0 1.478652 0.056395 0.109083 6 1 0 2.379279 0.163917 -0.552673 7 1 0 1.854631 -0.068799 1.161598 8 6 0 -1.478771 0.047965 -0.110798 9 1 0 -2.381931 0.149949 0.548416 10 1 0 -1.850490 -0.080454 -1.164201 11 6 0 0.697333 -1.177218 -0.302323 12 1 0 1.252226 -2.095915 0.019958 13 1 0 0.613096 -1.210011 -1.420647 14 6 0 -0.690500 -1.180409 0.303633 15 1 0 -1.240219 -2.102780 -0.017239 16 1 0 -0.606193 -1.209918 1.421732 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7967340 4.5954683 2.5863208 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2503688160 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.000645 0.000136 0.004814 Ang= -0.56 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161940008326E-01 A.U. after 10 cycles NFock= 9 Conv=0.22D-08 -V/T= 0.9993 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 0.000074719 -0.000087564 -0.000033657 2 1 0.000010082 0.000004470 0.000038915 3 6 0.000199375 -0.000249332 0.000013683 4 1 -0.000004011 0.000088751 -0.000005020 5 6 0.000014770 0.000152789 -0.000055458 6 1 -0.000046419 -0.000038753 0.000005183 7 1 0.000004749 0.000015762 0.000046170 8 6 -0.000056984 -0.000160465 -0.000089902 9 1 0.000002794 0.000050895 0.000024272 10 1 0.000007111 0.000060212 0.000052685 11 6 -0.000143932 0.000163886 0.000176138 12 1 0.000075811 -0.000096279 -0.000005865 13 1 -0.000051391 -0.000012530 -0.000163366 14 6 -0.000197457 0.000089659 0.000052070 15 1 0.000101513 -0.000001757 -0.000053088 16 1 0.000009270 0.000020258 -0.000002760 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249332 RMS 0.000090368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000208222 RMS 0.000050394 Search for a local minimum. Step number 15 out of a maximum of 97 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 12 13 14 15 DE= -1.40D-05 DEPred=-1.35D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 2.5227D+00 1.9294D-01 Trust test= 1.04D+00 RLast= 6.43D-02 DXMaxT set to 1.50D+00 ITU= 1 0 1 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00505 0.00811 0.01349 0.01703 Eigenvalues --- 0.02722 0.03210 0.03925 0.04525 0.05016 Eigenvalues --- 0.05303 0.05650 0.06123 0.07754 0.08432 Eigenvalues --- 0.08631 0.09353 0.10183 0.10395 0.11481 Eigenvalues --- 0.12077 0.16009 0.16208 0.18120 0.19671 Eigenvalues --- 0.21431 0.27479 0.29717 0.31794 0.33931 Eigenvalues --- 0.35080 0.35832 0.37156 0.37208 0.37291 Eigenvalues --- 0.37362 0.37636 0.37951 0.38541 0.39286 Eigenvalues --- 0.46693 0.62339 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-4.65613040D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03521 -0.03704 -0.00442 0.00624 Iteration 1 RMS(Cart)= 0.00147395 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08109 -0.00001 0.00000 0.00002 0.00002 2.08110 R2 2.52595 -0.00008 -0.00005 -0.00007 -0.00012 2.52583 R3 2.80358 -0.00021 -0.00010 -0.00051 -0.00061 2.80296 R4 2.08074 0.00008 0.00005 0.00028 0.00033 2.08107 R5 2.80354 -0.00016 0.00004 -0.00026 -0.00023 2.80331 R6 2.12173 0.00005 -0.00002 0.00019 0.00017 2.12189 R7 2.12527 -0.00005 0.00000 -0.00011 -0.00011 2.12516 R8 2.86686 -0.00007 -0.00006 -0.00014 -0.00019 2.86666 R9 2.12177 0.00002 0.00003 0.00018 0.00022 2.12199 R10 2.12485 0.00007 0.00005 0.00025 0.00030 2.12515 R11 2.86717 -0.00016 -0.00004 -0.00048 -0.00051 2.86666 R12 2.11765 0.00012 0.00008 0.00040 0.00048 2.11813 R13 2.12022 -0.00017 -0.00006 -0.00045 -0.00051 2.11971 R14 2.86172 0.00001 -0.00002 -0.00004 -0.00006 2.86166 R15 2.11777 0.00008 0.00005 0.00024 0.00028 2.11806 R16 2.11963 0.00000 0.00001 0.00009 0.00010 2.11973 A1 2.11581 0.00001 0.00001 0.00008 0.00010 2.11590 A2 2.01484 0.00002 0.00007 0.00011 0.00018 2.01502 A3 2.15243 -0.00003 -0.00009 -0.00018 -0.00026 2.15217 A4 2.11581 0.00000 -0.00002 0.00016 0.00013 2.11594 A5 2.15138 0.00011 0.00008 0.00023 0.00031 2.15169 A6 2.01591 -0.00010 -0.00006 -0.00039 -0.00045 2.01545 A7 1.91294 -0.00001 -0.00001 -0.00007 -0.00008 1.91285 A8 1.89384 0.00002 0.00001 0.00014 0.00015 1.89399 A9 1.96412 -0.00004 0.00001 -0.00035 -0.00034 1.96379 A10 1.86930 -0.00002 -0.00005 -0.00025 -0.00030 1.86900 A11 1.90832 0.00003 0.00004 0.00049 0.00053 1.90885 A12 1.91288 0.00001 0.00000 0.00004 0.00005 1.91292 A13 1.91299 0.00002 0.00003 0.00039 0.00042 1.91341 A14 1.89426 -0.00001 -0.00007 -0.00008 -0.00015 1.89411 A15 1.96365 -0.00005 0.00011 -0.00084 -0.00073 1.96292 A16 1.86972 -0.00003 -0.00016 -0.00050 -0.00066 1.86906 A17 1.90824 0.00003 0.00011 0.00074 0.00085 1.90909 A18 1.91260 0.00004 -0.00003 0.00029 0.00026 1.91286 A19 1.91094 -0.00002 -0.00007 0.00029 0.00022 1.91116 A20 1.91000 -0.00001 0.00001 -0.00011 -0.00009 1.90990 A21 1.94463 0.00003 0.00005 -0.00046 -0.00041 1.94422 A22 1.87536 0.00001 -0.00002 0.00004 0.00002 1.87537 A23 1.91452 -0.00001 -0.00007 0.00015 0.00008 1.91460 A24 1.90707 0.00000 0.00009 0.00011 0.00020 1.90727 A25 1.94457 -0.00003 0.00011 -0.00097 -0.00086 1.94371 A26 1.90989 0.00001 0.00002 -0.00002 0.00000 1.90989 A27 1.91421 0.00004 -0.00007 0.00060 0.00053 1.91475 A28 1.90715 0.00001 0.00007 -0.00009 -0.00002 1.90713 A29 1.87615 -0.00004 -0.00014 -0.00051 -0.00065 1.87550 A30 3.85878 0.00001 0.00004 -0.00037 -0.00033 3.85846 A31 4.16500 -0.00001 -0.00003 -0.00102 -0.00105 4.16395 D1 0.01243 0.00000 -0.00045 -0.00046 -0.00090 0.01153 D2 3.13874 -0.00001 -0.00027 -0.00088 -0.00115 3.13760 D3 3.13777 0.00002 -0.00044 0.00054 0.00010 3.13786 D4 -0.01910 0.00001 -0.00026 0.00011 -0.00015 -0.01925 D5 -0.76284 0.00003 0.00067 0.00058 0.00125 -0.76159 D6 1.27298 0.00001 0.00061 0.00032 0.00092 1.27390 D7 -2.89032 0.00001 0.00063 0.00024 0.00087 -2.88946 D8 2.39415 0.00001 0.00067 -0.00036 0.00030 2.39445 D9 -1.85322 0.00000 0.00060 -0.00062 -0.00002 -1.85324 D10 0.26666 -0.00001 0.00062 -0.00070 -0.00008 0.26658 D11 2.39749 0.00003 -0.00016 0.00252 0.00236 2.39985 D12 -1.84911 0.00000 -0.00038 0.00210 0.00172 -1.84740 D13 0.27039 0.00001 -0.00040 0.00187 0.00147 0.27186 D14 -0.75858 0.00002 0.00001 0.00212 0.00213 -0.75645 D15 1.27801 -0.00001 -0.00021 0.00170 0.00149 1.27949 D16 -2.88567 0.00000 -0.00023 0.00147 0.00124 -2.88443 D17 -2.87852 -0.00001 -0.00023 -0.00085 -0.00107 -2.87960 D18 1.35340 0.00000 -0.00017 -0.00100 -0.00117 1.35224 D19 -0.75757 -0.00001 -0.00033 -0.00077 -0.00109 -0.75866 D20 1.27457 0.00000 -0.00024 -0.00087 -0.00111 1.27345 D21 -0.77669 0.00001 -0.00019 -0.00102 -0.00121 -0.77790 D22 -2.88766 0.00000 -0.00034 -0.00079 -0.00113 -2.88880 D23 -0.76952 0.00000 -0.00021 -0.00087 -0.00108 -0.77060 D24 -2.82078 0.00000 -0.00015 -0.00102 -0.00117 -2.82195 D25 1.35144 -0.00001 -0.00031 -0.00079 -0.00110 1.35034 D26 -0.76130 0.00001 0.00068 -0.00302 -0.00235 -0.76365 D27 1.34964 0.00002 0.00085 -0.00377 -0.00292 1.34672 D28 -2.89109 0.00000 0.00048 -0.00348 -0.00299 -2.89408 D29 -0.78014 0.00001 0.00066 -0.00423 -0.00357 -0.78371 D30 1.34771 0.00000 0.00063 -0.00347 -0.00284 1.34487 D31 -2.82452 0.00000 0.00081 -0.00422 -0.00342 -2.82794 D32 1.02480 0.00003 -0.00033 0.00278 0.00245 1.02725 D33 -3.14020 0.00004 -0.00030 0.00381 0.00350 -3.13670 D34 -1.08775 0.00003 -0.00047 0.00349 0.00302 -1.08473 D35 -3.13951 0.00002 -0.00043 0.00294 0.00251 -3.13700 D36 -1.02132 0.00003 -0.00040 0.00397 0.00356 -1.01776 D37 1.03112 0.00001 -0.00057 0.00365 0.00308 1.03421 D38 -1.08788 0.00002 -0.00044 0.00314 0.00270 -1.08518 D39 1.03030 0.00003 -0.00041 0.00416 0.00375 1.03405 D40 3.08275 0.00002 -0.00058 0.00385 0.00327 3.08602 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.006768 0.001800 NO RMS Displacement 0.001474 0.001200 NO Predicted change in Energy=-8.213574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519766 -0.155345 -0.114401 2 1 0 -2.611592 -0.299081 -0.121917 3 6 0 -0.981391 1.067296 -0.157133 4 1 0 -1.613241 1.968640 -0.190315 5 6 0 -0.713298 -1.399530 -0.073333 6 1 0 -1.158545 -2.112572 0.671071 7 1 0 -0.770359 -1.895577 -1.080989 8 6 0 0.481414 1.313580 -0.144268 9 1 0 0.735674 2.114552 -0.889059 10 1 0 0.769290 1.702762 0.870793 11 6 0 0.737770 -1.139706 0.284578 12 1 0 1.351702 -2.044583 0.038349 13 1 0 0.824106 -0.965039 1.389227 14 6 0 1.282486 0.063648 -0.455964 15 1 0 2.355266 0.226499 -0.175111 16 1 0 1.249928 -0.134860 -1.559494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101273 0.000000 3 C 1.336609 2.127389 0.000000 4 H 2.127396 2.478698 1.101252 0.000000 5 C 1.483264 2.194736 2.482765 3.488287 0.000000 6 H 2.139669 2.455387 3.290724 4.195834 1.122858 7 H 2.127043 2.618924 3.110733 4.054124 1.124585 8 C 2.482610 3.488246 1.483448 2.195177 2.965355 9 H 3.292345 4.197419 2.140274 2.454982 3.887634 10 H 3.108528 4.052557 2.127283 2.621659 3.565621 11 C 2.494918 3.477084 2.832222 3.926142 1.516972 12 H 3.440621 4.333608 3.894268 4.994910 2.166285 13 H 2.900041 3.811965 3.127529 4.128206 2.165981 14 C 2.831473 3.925176 2.494344 3.476320 2.504087 15 H 3.894273 4.994872 3.441009 4.334090 3.474250 16 H 3.124087 4.123704 2.896650 3.807506 2.768090 6 7 8 9 10 6 H 0.000000 7 H 1.807620 0.000000 8 C 3.884940 3.569743 0.000000 9 H 4.887806 4.287902 1.122906 0.000000 10 H 4.279394 4.373559 1.124582 1.807700 0.000000 11 C 2.166069 2.170383 2.503645 3.459425 2.902459 12 H 2.589652 2.403801 3.473903 4.305575 3.882623 13 H 2.400726 3.083859 2.767878 3.831747 2.718261 14 C 3.459013 2.905751 1.516971 2.166283 2.170334 15 H 4.305130 3.885016 2.166569 2.587962 2.405949 16 H 3.832428 2.722251 2.165977 2.402872 3.084504 11 12 13 14 15 11 C 0.000000 12 H 1.120867 0.000000 13 H 1.121701 1.807940 0.000000 14 C 1.514324 2.166511 2.161721 0.000000 15 H 2.166593 2.492091 2.492261 1.120828 0.000000 16 H 2.161625 2.492087 3.092811 1.121715 1.808001 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666107 1.292002 0.044799 2 1 0 1.235088 2.233856 0.089223 3 6 0 -0.667564 1.291514 -0.043782 4 1 0 -1.237417 2.232924 -0.085876 5 6 0 1.478664 0.052767 0.108988 6 1 0 2.379827 0.158588 -0.552463 7 1 0 1.854310 -0.073913 1.161382 8 6 0 -1.478494 0.051173 -0.111347 9 1 0 -2.382977 0.155540 0.545871 10 1 0 -1.848902 -0.076549 -1.165468 11 6 0 0.693985 -1.178403 -0.302966 12 1 0 1.246837 -2.099148 0.017853 13 1 0 0.608670 -1.209684 -1.420980 14 6 0 -0.693154 -1.178261 0.304507 15 1 0 -1.245058 -2.100553 -0.013353 16 1 0 -0.607641 -1.205816 1.422618 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7989580 4.5959557 2.5875195 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2611115846 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000016 -0.000031 0.001199 Ang= 0.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161946900720E-01 A.U. after 8 cycles NFock= 7 Conv=0.71D-08 -V/T= 0.9993 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 -0.000109296 0.000062054 0.000020720 2 1 0.000009108 0.000014490 -0.000003528 3 6 0.000008283 0.000072111 -0.000002782 4 1 0.000017746 -0.000013095 -0.000000314 5 6 0.000013495 -0.000133345 -0.000034775 6 1 0.000016856 -0.000015734 0.000001471 7 1 0.000010351 -0.000007189 -0.000004244 8 6 0.000024894 0.000086575 -0.000005448 9 1 -0.000016756 -0.000058645 0.000027865 10 1 0.000004392 0.000010015 -0.000006345 11 6 0.000045406 -0.000091551 0.000050133 12 1 -0.000020928 0.000025034 0.000017850 13 1 -0.000010159 0.000010524 -0.000001889 14 6 0.000039341 0.000004305 -0.000060289 15 1 -0.000036296 0.000014864 -0.000002439 16 1 0.000003563 0.000019587 0.000004015 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133345 RMS 0.000039972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157624 RMS 0.000024656 Search for a local minimum. Step number 16 out of a maximum of 97 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 12 13 14 15 16 DE= -6.89D-07 DEPred=-8.21D-07 R= 8.39D-01 Trust test= 8.39D-01 RLast= 1.37D-02 DXMaxT set to 1.50D+00 ITU= 0 1 0 1 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00142 0.00422 0.00791 0.01398 0.01690 Eigenvalues --- 0.02732 0.03230 0.03966 0.04514 0.05021 Eigenvalues --- 0.05434 0.05662 0.06148 0.07755 0.08407 Eigenvalues --- 0.08626 0.09442 0.10180 0.10450 0.11488 Eigenvalues --- 0.12081 0.15880 0.16219 0.18059 0.19428 Eigenvalues --- 0.21438 0.27680 0.30204 0.31526 0.34224 Eigenvalues --- 0.34831 0.36629 0.37155 0.37226 0.37307 Eigenvalues --- 0.37442 0.37720 0.37941 0.38976 0.40864 Eigenvalues --- 0.48684 0.65398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-9.00044697D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85125 0.27411 -0.06969 -0.05051 -0.00517 Iteration 1 RMS(Cart)= 0.00150681 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08110 -0.00001 0.00007 -0.00011 -0.00004 2.08106 R2 2.52583 0.00007 -0.00005 0.00012 0.00007 2.52589 R3 2.80296 0.00016 0.00012 0.00018 0.00030 2.80326 R4 2.08107 -0.00002 0.00006 -0.00005 0.00001 2.08107 R5 2.80331 0.00000 0.00002 -0.00007 -0.00004 2.80327 R6 2.12189 0.00000 -0.00002 0.00003 0.00001 2.12191 R7 2.12516 0.00001 0.00005 -0.00009 -0.00005 2.12511 R8 2.86666 0.00004 0.00000 0.00004 0.00004 2.86670 R9 2.12199 -0.00006 0.00000 -0.00015 -0.00015 2.12184 R10 2.12515 0.00000 0.00002 0.00000 0.00001 2.12516 R11 2.86666 0.00002 -0.00002 0.00007 0.00005 2.86671 R12 2.11813 -0.00004 0.00001 -0.00004 -0.00003 2.11810 R13 2.11971 0.00000 0.00003 -0.00015 -0.00012 2.11959 R14 2.86166 0.00008 0.00003 0.00015 0.00017 2.86183 R15 2.11806 -0.00003 -0.00006 0.00002 -0.00005 2.11801 R16 2.11973 -0.00001 0.00004 -0.00008 -0.00005 2.11969 A1 2.11590 -0.00001 -0.00003 0.00000 -0.00003 2.11587 A2 2.01502 0.00002 0.00008 0.00010 0.00018 2.01520 A3 2.15217 0.00000 -0.00005 -0.00010 -0.00016 2.15202 A4 2.11594 0.00000 -0.00005 0.00002 -0.00003 2.11591 A5 2.15169 0.00001 0.00010 0.00020 0.00029 2.15199 A6 2.01545 -0.00001 -0.00005 -0.00022 -0.00026 2.01519 A7 1.91285 0.00002 -0.00012 0.00030 0.00018 1.91303 A8 1.89399 0.00002 0.00025 0.00003 0.00028 1.89427 A9 1.96379 -0.00003 -0.00011 -0.00035 -0.00046 1.96333 A10 1.86900 0.00000 -0.00003 0.00002 -0.00001 1.86898 A11 1.90885 -0.00001 -0.00004 0.00008 0.00004 1.90890 A12 1.91292 0.00000 0.00006 -0.00007 -0.00001 1.91292 A13 1.91341 0.00000 -0.00009 -0.00012 -0.00022 1.91319 A14 1.89411 0.00000 0.00002 0.00003 0.00006 1.89416 A15 1.96292 0.00001 0.00014 0.00011 0.00024 1.96315 A16 1.86906 0.00000 0.00005 -0.00010 -0.00004 1.86902 A17 1.90909 -0.00001 -0.00009 -0.00003 -0.00012 1.90898 A18 1.91286 0.00000 -0.00003 0.00009 0.00007 1.91293 A19 1.91116 0.00000 -0.00006 0.00014 0.00008 1.91124 A20 1.90990 0.00000 0.00011 -0.00017 -0.00006 1.90984 A21 1.94422 0.00000 -0.00013 -0.00008 -0.00021 1.94401 A22 1.87537 0.00000 0.00007 0.00002 0.00009 1.87546 A23 1.91460 0.00001 -0.00015 0.00024 0.00009 1.91469 A24 1.90727 0.00000 0.00016 -0.00015 0.00002 1.90729 A25 1.94371 0.00002 0.00023 0.00007 0.00030 1.94401 A26 1.90989 -0.00001 -0.00003 -0.00003 -0.00006 1.90982 A27 1.91475 0.00000 -0.00007 0.00008 0.00001 1.91476 A28 1.90713 0.00000 0.00014 -0.00008 0.00006 1.90719 A29 1.87550 0.00001 0.00006 -0.00007 -0.00002 1.87548 A30 3.85846 0.00002 0.00016 0.00015 0.00031 3.85877 A31 4.16395 0.00002 0.00031 -0.00013 0.00018 4.16413 D1 0.01153 0.00000 0.00066 -0.00042 0.00024 0.01176 D2 3.13760 0.00000 0.00068 -0.00024 0.00045 3.13804 D3 3.13786 -0.00001 0.00033 -0.00004 0.00029 3.13815 D4 -0.01925 0.00000 0.00036 0.00015 0.00050 -0.01875 D5 -0.76159 -0.00001 0.00020 0.00164 0.00184 -0.75975 D6 1.27390 0.00001 0.00024 0.00184 0.00208 1.27598 D7 -2.88946 0.00000 0.00041 0.00155 0.00196 -2.88749 D8 2.39445 0.00000 0.00051 0.00128 0.00179 2.39624 D9 -1.85324 0.00001 0.00055 0.00148 0.00203 -1.85121 D10 0.26658 0.00001 0.00072 0.00119 0.00191 0.26850 D11 2.39985 -0.00001 -0.00138 -0.00138 -0.00276 2.39709 D12 -1.84740 -0.00001 -0.00136 -0.00154 -0.00290 -1.85029 D13 0.27186 0.00000 -0.00128 -0.00133 -0.00262 0.26925 D14 -0.75645 -0.00001 -0.00135 -0.00120 -0.00255 -0.75900 D15 1.27949 0.00000 -0.00133 -0.00137 -0.00269 1.27680 D16 -2.88443 0.00000 -0.00126 -0.00115 -0.00241 -2.88685 D17 -2.87960 0.00000 -0.00044 -0.00164 -0.00207 -2.88167 D18 1.35224 0.00000 -0.00055 -0.00164 -0.00220 1.35004 D19 -0.75866 0.00000 -0.00075 -0.00129 -0.00204 -0.76070 D20 1.27345 -0.00001 -0.00018 -0.00185 -0.00203 1.27142 D21 -0.77790 -0.00001 -0.00029 -0.00185 -0.00215 -0.78005 D22 -2.88880 0.00000 -0.00049 -0.00150 -0.00199 -2.89079 D23 -0.77060 0.00000 -0.00015 -0.00188 -0.00203 -0.77263 D24 -2.82195 0.00000 -0.00027 -0.00189 -0.00215 -2.82410 D25 1.35034 0.00001 -0.00046 -0.00154 -0.00200 1.34834 D26 -0.76365 -0.00001 0.00106 0.00114 0.00220 -0.76144 D27 1.34672 0.00001 0.00137 0.00106 0.00243 1.34915 D28 -2.89408 0.00000 0.00116 0.00124 0.00240 -2.89168 D29 -0.78371 0.00001 0.00147 0.00117 0.00263 -0.78108 D30 1.34487 0.00000 0.00116 0.00132 0.00248 1.34736 D31 -2.82794 0.00002 0.00147 0.00124 0.00271 -2.82523 D32 1.02725 0.00002 -0.00009 0.00023 0.00013 1.02738 D33 -3.13670 0.00000 -0.00041 0.00036 -0.00005 -3.13675 D34 -1.08473 0.00001 -0.00030 0.00027 -0.00003 -1.08476 D35 -3.13700 0.00001 -0.00035 0.00051 0.00016 -3.13684 D36 -1.01776 -0.00001 -0.00066 0.00065 -0.00002 -1.01778 D37 1.03421 0.00000 -0.00056 0.00056 0.00000 1.03421 D38 -1.08518 0.00002 -0.00026 0.00059 0.00033 -1.08485 D39 1.03405 0.00000 -0.00057 0.00073 0.00015 1.03421 D40 3.08602 0.00001 -0.00046 0.00064 0.00018 3.08619 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.004930 0.001800 NO RMS Displacement 0.001507 0.001200 NO Predicted change in Energy=-2.061713D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519877 -0.155391 -0.113663 2 1 0 -2.611718 -0.298904 -0.120133 3 6 0 -0.981323 1.067223 -0.156080 4 1 0 -1.613083 1.968690 -0.187720 5 6 0 -0.713300 -1.399746 -0.074277 6 1 0 -1.158743 -2.114187 0.668677 7 1 0 -0.769458 -1.894194 -1.082742 8 6 0 0.481449 1.313651 -0.145154 9 1 0 0.734627 2.113253 -0.891668 10 1 0 0.770366 1.704850 0.868843 11 6 0 0.737428 -1.139804 0.285004 12 1 0 1.351669 -2.044713 0.039735 13 1 0 0.822567 -0.964652 1.389606 14 6 0 1.282627 0.063436 -0.455557 15 1 0 2.355098 0.226603 -0.173808 16 1 0 1.251115 -0.135433 -1.559028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101251 0.000000 3 C 1.336646 2.127388 0.000000 4 H 2.127414 2.478673 1.101256 0.000000 5 C 1.483421 2.194982 2.482833 3.488386 0.000000 6 H 2.139943 2.455323 3.291363 4.196395 1.122865 7 H 2.127365 2.620208 3.110238 4.053967 1.124560 8 C 2.482817 3.488358 1.483425 2.194984 2.965632 9 H 3.291629 4.196640 2.140036 2.455236 3.886616 10 H 3.109827 4.053590 2.127311 2.620452 3.567808 11 C 2.494680 3.476784 2.831895 3.925698 1.516992 12 H 3.440763 4.333803 3.894271 4.994887 2.166352 13 H 2.898580 3.810097 3.125968 4.126117 2.165905 14 C 2.831750 3.925522 2.494543 3.476618 2.503997 15 H 3.894223 4.994827 3.440736 4.333766 3.474188 16 H 3.125359 4.125362 2.898003 3.809389 2.768013 6 7 8 9 10 6 H 0.000000 7 H 1.807597 0.000000 8 C 3.886210 3.568489 0.000000 9 H 4.887820 4.284673 1.122829 0.000000 10 H 4.283290 4.374113 1.124588 1.807614 0.000000 11 C 2.166124 2.170378 2.503997 3.459328 2.904136 12 H 2.588932 2.404536 3.474202 4.305455 3.883884 13 H 2.401408 3.084007 2.768124 3.832159 2.720323 14 C 3.459224 2.904605 1.516995 2.166160 2.170411 15 H 4.305364 3.884172 2.166346 2.588571 2.404935 16 H 3.832173 2.720809 2.165933 2.401816 3.084204 11 12 13 14 15 11 C 0.000000 12 H 1.120852 0.000000 13 H 1.121638 1.807936 0.000000 14 C 1.514417 2.166650 2.161768 0.000000 15 H 2.166664 2.492257 2.492389 1.120803 0.000000 16 H 2.161733 2.492289 3.092846 1.121691 1.807950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666410 1.291952 0.044499 2 1 0 1.235457 2.233778 0.088110 3 6 0 -0.667281 1.291532 -0.044329 4 1 0 -1.236976 2.232986 -0.087662 5 6 0 1.478709 0.052426 0.109968 6 1 0 2.381066 0.157938 -0.549915 7 1 0 1.852490 -0.074796 1.162934 8 6 0 -1.478732 0.051474 -0.110303 9 1 0 -2.381650 0.156272 0.548864 10 1 0 -1.851574 -0.075994 -1.163602 11 6 0 0.693966 -1.178159 -0.303678 12 1 0 1.246679 -2.099408 0.015880 13 1 0 0.608622 -1.207802 -1.421672 14 6 0 -0.693234 -1.178451 0.303886 15 1 0 -1.245385 -2.100165 -0.015134 16 1 0 -0.607755 -1.207455 1.421939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7991015 4.5953291 2.5873776 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2592528104 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jl8013\Desktop\compY3\dielsalder\i\zzz\part ii\2nd attempt\DA_cyclohexene_semie_am1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000107 -0.000014 0.000074 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = -0.161948985501E-01 A.U. after 9 cycles NFock= 8 Conv=0.25D-08 -V/T= 0.9993 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 -0.000017356 0.000012002 0.000013132 2 1 0.000009532 0.000002990 0.000002571 3 6 -0.000024043 0.000021393 -0.000014692 4 1 0.000003189 -0.000014953 -0.000004605 5 6 -0.000020511 -0.000032961 -0.000010673 6 1 0.000014468 0.000008048 -0.000005194 7 1 -0.000003406 0.000005896 -0.000010171 8 6 0.000005085 0.000010204 0.000043344 9 1 0.000002342 -0.000010561 -0.000006326 10 1 -0.000001147 -0.000003299 -0.000006074 11 6 0.000037598 -0.000025947 -0.000019935 12 1 -0.000017925 0.000030967 0.000009858 13 1 0.000001048 0.000013703 0.000031482 14 6 0.000025329 -0.000013357 -0.000016933 15 1 -0.000010396 -0.000005228 -0.000000930 16 1 -0.000003807 0.000001102 -0.000004854 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043344 RMS 0.000016356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036981 RMS 0.000008204 Search for a local minimum. Step number 17 out of a maximum of 97 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 12 13 14 15 16 17 DE= -2.08D-07 DEPred=-2.06D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.19D-02 DXMaxT set to 1.50D+00 ITU= 0 0 1 0 1 1 0 -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00153 0.00348 0.00813 0.01391 0.01713 Eigenvalues --- 0.02743 0.03222 0.03921 0.04571 0.05030 Eigenvalues --- 0.05434 0.05715 0.06150 0.07809 0.08514 Eigenvalues --- 0.08714 0.09431 0.10223 0.10421 0.11498 Eigenvalues --- 0.12120 0.15983 0.16241 0.18324 0.19504 Eigenvalues --- 0.21501 0.27690 0.30195 0.32318 0.34536 Eigenvalues --- 0.35325 0.37041 0.37155 0.37263 0.37380 Eigenvalues --- 0.37693 0.37929 0.38233 0.38978 0.40453 Eigenvalues --- 0.48275 0.65216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.22925945D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.10315 -0.08221 -0.03480 0.01230 0.00156 Iteration 1 RMS(Cart)= 0.00033041 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08106 -0.00001 -0.00001 -0.00003 -0.00004 2.08103 R2 2.52589 0.00000 0.00002 -0.00002 0.00000 2.52590 R3 2.80326 0.00002 0.00005 0.00001 0.00005 2.80331 R4 2.08107 -0.00001 0.00000 -0.00002 -0.00003 2.08104 R5 2.80327 0.00002 -0.00002 0.00008 0.00006 2.80333 R6 2.12191 -0.00001 0.00001 -0.00005 -0.00005 2.12186 R7 2.12511 0.00001 -0.00001 0.00001 0.00000 2.12511 R8 2.86670 0.00002 0.00002 0.00004 0.00006 2.86676 R9 2.12184 0.00000 -0.00002 -0.00002 -0.00004 2.12180 R10 2.12516 -0.00001 0.00000 -0.00002 -0.00002 2.12515 R11 2.86671 0.00001 -0.00001 0.00005 0.00004 2.86675 R12 2.11810 -0.00004 -0.00001 -0.00009 -0.00010 2.11800 R13 2.11959 0.00003 -0.00001 0.00007 0.00005 2.11964 R14 2.86183 -0.00001 0.00003 -0.00006 -0.00003 2.86180 R15 2.11801 -0.00001 -0.00001 -0.00004 -0.00004 2.11797 R16 2.11969 0.00000 -0.00001 -0.00001 -0.00001 2.11968 A1 2.11587 0.00000 0.00000 0.00001 0.00001 2.11588 A2 2.01520 0.00000 0.00001 0.00004 0.00005 2.01525 A3 2.15202 0.00000 0.00000 -0.00006 -0.00006 2.15196 A4 2.11591 0.00000 0.00001 -0.00002 -0.00001 2.11590 A5 2.15199 -0.00001 0.00001 -0.00001 0.00000 2.15199 A6 2.01519 0.00001 -0.00002 0.00004 0.00002 2.01521 A7 1.91303 0.00000 0.00003 0.00004 0.00006 1.91310 A8 1.89427 0.00000 0.00002 -0.00001 0.00001 1.89427 A9 1.96333 0.00000 -0.00005 -0.00010 -0.00015 1.96318 A10 1.86898 0.00000 0.00000 0.00007 0.00007 1.86905 A11 1.90890 -0.00001 0.00001 -0.00006 -0.00005 1.90884 A12 1.91292 0.00000 0.00000 0.00007 0.00007 1.91299 A13 1.91319 0.00000 -0.00002 0.00001 -0.00001 1.91318 A14 1.89416 0.00000 0.00003 0.00002 0.00005 1.89421 A15 1.96315 0.00001 -0.00001 -0.00002 -0.00003 1.96312 A16 1.86902 0.00000 0.00000 0.00004 0.00003 1.86905 A17 1.90898 -0.00001 -0.00002 -0.00006 -0.00007 1.90890 A18 1.91293 0.00000 0.00003 0.00001 0.00004 1.91297 A19 1.91124 0.00000 0.00003 0.00003 0.00005 1.91130 A20 1.90984 0.00000 -0.00001 0.00004 0.00002 1.90987 A21 1.94401 0.00000 -0.00003 -0.00014 -0.00018 1.94383 A22 1.87546 0.00000 0.00001 0.00006 0.00007 1.87553 A23 1.91469 0.00000 0.00003 0.00002 0.00005 1.91474 A24 1.90729 0.00000 -0.00001 0.00000 -0.00001 1.90729 A25 1.94401 -0.00001 -0.00002 -0.00014 -0.00016 1.94385 A26 1.90982 0.00000 -0.00001 0.00004 0.00003 1.90986 A27 1.91476 0.00000 0.00003 -0.00002 0.00001 1.91477 A28 1.90719 0.00000 0.00002 0.00005 0.00007 1.90726 A29 1.87548 0.00000 0.00000 0.00004 0.00004 1.87552 A30 3.85877 -0.00001 0.00001 -0.00016 -0.00015 3.85862 A31 4.16413 0.00000 0.00002 0.00005 0.00007 4.16420 D1 0.01176 0.00000 0.00004 -0.00006 -0.00002 0.01174 D2 3.13804 -0.00001 0.00001 -0.00003 -0.00003 3.13802 D3 3.13815 -0.00001 0.00008 -0.00036 -0.00028 3.13787 D4 -0.01875 -0.00001 0.00005 -0.00033 -0.00028 -0.01903 D5 -0.75975 -0.00001 0.00008 0.00020 0.00028 -0.75947 D6 1.27598 0.00000 0.00010 0.00030 0.00040 1.27639 D7 -2.88749 0.00000 0.00008 0.00032 0.00040 -2.88709 D8 2.39624 0.00000 0.00004 0.00049 0.00053 2.39676 D9 -1.85121 0.00000 0.00006 0.00059 0.00065 -1.85056 D10 0.26850 0.00000 0.00004 0.00061 0.00065 0.26914 D11 2.39709 0.00000 -0.00010 0.00001 -0.00009 2.39700 D12 -1.85029 0.00000 -0.00010 0.00007 -0.00003 -1.85032 D13 0.26925 0.00001 -0.00005 0.00008 0.00003 0.26928 D14 -0.75900 -0.00001 -0.00013 0.00003 -0.00010 -0.75910 D15 1.27680 0.00000 -0.00013 0.00009 -0.00003 1.27677 D16 -2.88685 0.00001 -0.00008 0.00011 0.00003 -2.88682 D17 -2.88167 0.00000 -0.00014 -0.00062 -0.00076 -2.88243 D18 1.35004 -0.00001 -0.00016 -0.00073 -0.00089 1.34915 D19 -0.76070 -0.00001 -0.00012 -0.00067 -0.00078 -0.76148 D20 1.27142 0.00000 -0.00015 -0.00056 -0.00071 1.27072 D21 -0.78005 0.00000 -0.00017 -0.00067 -0.00083 -0.78088 D22 -2.89079 0.00000 -0.00012 -0.00060 -0.00073 -2.89151 D23 -0.77263 0.00000 -0.00015 -0.00065 -0.00080 -0.77343 D24 -2.82410 -0.00001 -0.00017 -0.00076 -0.00093 -2.82503 D25 1.34834 -0.00001 -0.00013 -0.00069 -0.00082 1.34752 D26 -0.76144 -0.00001 -0.00003 -0.00014 -0.00017 -0.76162 D27 1.34915 -0.00001 -0.00002 -0.00015 -0.00017 1.34899 D28 -2.89168 0.00000 0.00002 -0.00011 -0.00009 -2.89176 D29 -0.78108 0.00000 0.00003 -0.00011 -0.00008 -0.78116 D30 1.34736 0.00000 0.00002 -0.00012 -0.00011 1.34725 D31 -2.82523 0.00000 0.00002 -0.00012 -0.00010 -2.82533 D32 1.02738 0.00000 0.00012 0.00044 0.00057 1.02795 D33 -3.13675 0.00000 0.00010 0.00039 0.00049 -3.13625 D34 -1.08476 0.00000 0.00013 0.00045 0.00058 -1.08418 D35 -3.13684 0.00000 0.00015 0.00040 0.00055 -3.13629 D36 -1.01778 0.00000 0.00013 0.00035 0.00048 -1.01730 D37 1.03421 0.00000 0.00016 0.00041 0.00057 1.03477 D38 -1.08485 0.00000 0.00017 0.00049 0.00066 -1.08420 D39 1.03421 0.00000 0.00015 0.00043 0.00058 1.03479 D40 3.08619 0.00000 0.00018 0.00049 0.00067 3.08687 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001335 0.001800 YES RMS Displacement 0.000330 0.001200 YES Predicted change in Energy=-2.833224D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1013 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3366 -DE/DX = 0.0 ! ! R3 R(1,5) 1.4834 -DE/DX = 0.0 ! ! R4 R(3,4) 1.1013 -DE/DX = 0.0 ! ! R5 R(3,8) 1.4834 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1229 -DE/DX = 0.0 ! ! R7 R(5,7) 1.1246 -DE/DX = 0.0 ! ! R8 R(5,11) 1.517 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1228 -DE/DX = 0.0 ! ! R10 R(8,10) 1.1246 -DE/DX = 0.0 ! ! R11 R(8,14) 1.517 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1209 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1216 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5144 -DE/DX = 0.0 ! ! R15 R(14,15) 1.1208 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1217 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.2307 -DE/DX = 0.0 ! ! A2 A(2,1,5) 115.4625 -DE/DX = 0.0 ! ! A3 A(3,1,5) 123.3015 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.2328 -DE/DX = 0.0 ! ! A5 A(1,3,8) 123.2998 -DE/DX = 0.0 ! ! A6 A(4,3,8) 115.4621 -DE/DX = 0.0 ! ! A7 A(1,5,6) 109.6088 -DE/DX = 0.0 ! ! A8 A(1,5,7) 108.5336 -DE/DX = 0.0 ! ! A9 A(1,5,11) 112.4903 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.0848 -DE/DX = 0.0 ! ! A11 A(6,5,11) 109.3717 -DE/DX = 0.0 ! ! A12 A(7,5,11) 109.602 -DE/DX = 0.0 ! ! A13 A(3,8,9) 109.6179 -DE/DX = 0.0 ! ! A14 A(3,8,10) 108.5275 -DE/DX = 0.0 ! ! A15 A(3,8,14) 112.4804 -DE/DX = 0.0 ! ! A16 A(9,8,10) 107.0868 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.3763 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.6028 -DE/DX = 0.0 ! ! A19 A(5,11,12) 109.5062 -DE/DX = 0.0 ! ! A20 A(5,11,13) 109.426 -DE/DX = 0.0 ! ! A21 A(5,11,14) 111.3836 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.4561 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.7037 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.2798 -DE/DX = 0.0 ! ! A25 A(8,14,11) 111.3834 -DE/DX = 0.0 ! ! A26 A(8,14,16) 109.4249 -DE/DX = 0.0 ! ! A27 A(11,14,15) 109.7077 -DE/DX = 0.0 ! ! A28 A(11,14,16) 109.274 -DE/DX = 0.0 ! ! A29 A(15,14,16) 107.457 -DE/DX = 0.0 ! ! A30 L(8,14,15,11,-1) 221.0911 -DE/DX = 0.0 ! ! A31 L(8,14,15,11,-2) 238.5869 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.674 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 179.7967 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) 179.803 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -1.0742 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -43.5306 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 73.1084 -DE/DX = 0.0 ! ! D7 D(2,1,5,11) -165.4412 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 137.2943 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -106.0667 -DE/DX = 0.0 ! ! D10 D(3,1,5,11) 15.3836 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 137.3431 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -106.014 -DE/DX = 0.0 ! ! D13 D(1,3,8,14) 15.4268 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -43.4877 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) 73.1552 -DE/DX = 0.0 ! ! D16 D(4,3,8,14) -165.404 -DE/DX = 0.0 ! ! D17 D(1,5,11,12) -165.1076 -DE/DX = 0.0 ! ! D18 D(1,5,11,13) 77.3517 -DE/DX = 0.0 ! ! D19 D(1,5,11,14) -43.5849 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) 72.8473 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) -44.6934 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) -165.63 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) -44.2684 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) -161.8091 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) 77.2544 -DE/DX = 0.0 ! ! D26 D(3,8,14,11) -43.6276 -DE/DX = 0.0 ! ! D27 D(3,8,14,16) 77.3008 -DE/DX = 0.0 ! ! D28 D(9,8,14,11) -165.6809 -DE/DX = 0.0 ! ! D29 D(9,8,14,16) -44.7525 -DE/DX = 0.0 ! ! D30 D(10,8,14,11) 77.1979 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -161.8737 -DE/DX = 0.0 ! ! D32 D(5,11,14,8) 58.8646 -DE/DX = 0.0 ! ! D33 D(5,11,14,15) -179.7223 -DE/DX = 0.0 ! ! D34 D(5,11,14,16) -62.1521 -DE/DX = 0.0 ! ! D35 D(12,11,14,8) -179.7276 -DE/DX = 0.0 ! ! D36 D(12,11,14,15) -58.3145 -DE/DX = 0.0 ! ! D37 D(12,11,14,16) 59.2557 -DE/DX = 0.0 ! ! D38 D(13,11,14,8) -62.1574 -DE/DX = 0.0 ! ! D39 D(13,11,14,15) 59.2557 -DE/DX = 0.0 ! ! D40 D(13,11,14,16) 176.8259 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.519877 -0.155391 -0.113663 2 1 0 -2.611718 -0.298904 -0.120133 3 6 0 -0.981323 1.067223 -0.156080 4 1 0 -1.613083 1.968690 -0.187720 5 6 0 -0.713300 -1.399746 -0.074277 6 1 0 -1.158743 -2.114187 0.668677 7 1 0 -0.769458 -1.894194 -1.082742 8 6 0 0.481449 1.313651 -0.145154 9 1 0 0.734627 2.113253 -0.891668 10 1 0 0.770366 1.704850 0.868843 11 6 0 0.737428 -1.139804 0.285004 12 1 0 1.351669 -2.044713 0.039735 13 1 0 0.822567 -0.964652 1.389606 14 6 0 1.282627 0.063436 -0.455557 15 1 0 2.355098 0.226603 -0.173808 16 1 0 1.251115 -0.135433 -1.559028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101251 0.000000 3 C 1.336646 2.127388 0.000000 4 H 2.127414 2.478673 1.101256 0.000000 5 C 1.483421 2.194982 2.482833 3.488386 0.000000 6 H 2.139943 2.455323 3.291363 4.196395 1.122865 7 H 2.127365 2.620208 3.110238 4.053967 1.124560 8 C 2.482817 3.488358 1.483425 2.194984 2.965632 9 H 3.291629 4.196640 2.140036 2.455236 3.886616 10 H 3.109827 4.053590 2.127311 2.620452 3.567808 11 C 2.494680 3.476784 2.831895 3.925698 1.516992 12 H 3.440763 4.333803 3.894271 4.994887 2.166352 13 H 2.898580 3.810097 3.125968 4.126117 2.165905 14 C 2.831750 3.925522 2.494543 3.476618 2.503997 15 H 3.894223 4.994827 3.440736 4.333766 3.474188 16 H 3.125359 4.125362 2.898003 3.809389 2.768013 6 7 8 9 10 6 H 0.000000 7 H 1.807597 0.000000 8 C 3.886210 3.568489 0.000000 9 H 4.887820 4.284673 1.122829 0.000000 10 H 4.283290 4.374113 1.124588 1.807614 0.000000 11 C 2.166124 2.170378 2.503997 3.459328 2.904136 12 H 2.588932 2.404536 3.474202 4.305455 3.883884 13 H 2.401408 3.084007 2.768124 3.832159 2.720323 14 C 3.459224 2.904605 1.516995 2.166160 2.170411 15 H 4.305364 3.884172 2.166346 2.588571 2.404935 16 H 3.832173 2.720809 2.165933 2.401816 3.084204 11 12 13 14 15 11 C 0.000000 12 H 1.120852 0.000000 13 H 1.121638 1.807936 0.000000 14 C 1.514417 2.166650 2.161768 0.000000 15 H 2.166664 2.492257 2.492389 1.120803 0.000000 16 H 2.161733 2.492289 3.092846 1.121691 1.807950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 0.666410 1.291952 0.044499 2 1 0 1.235457 2.233778 0.088110 3 6 0 -0.667281 1.291532 -0.044329 4 1 0 -1.236976 2.232986 -0.087662 5 6 0 1.478709 0.052426 0.109968 6 1 0 2.381066 0.157938 -0.549915 7 1 0 1.852490 -0.074796 1.162934 8 6 0 -1.478732 0.051474 -0.110303 9 1 0 -2.381650 0.156272 0.548864 10 1 0 -1.851574 -0.075994 -1.163602 11 6 0 0.693966 -1.178159 -0.303678 12 1 0 1.246679 -2.099408 0.015880 13 1 0 0.608622 -1.207802 -1.421672 14 6 0 -0.693234 -1.178451 0.303886 15 1 0 -1.245385 -2.100165 -0.015134 16 1 0 -0.607755 -1.207455 1.421939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7991015 4.5953291 2.5873776 ********************************************************************** 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) (A) Virtual (A) (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 -- -1.42255 -1.15706 -1.15637 -0.87483 -0.84282 Alpha occ. eigenvalues -- -0.66913 -0.62304 -0.56232 -0.53617 -0.51906 Alpha occ. eigenvalues -- -0.49395 -0.48213 -0.47906 -0.42094 -0.41426 Alpha occ. eigenvalues -- -0.40527 -0.34876 Alpha virt. eigenvalues -- 0.04878 0.14048 0.14081 0.14468 0.16219 Alpha virt. eigenvalues -- 0.16363 0.16448 0.16612 0.17092 0.17787 Alpha virt. eigenvalues -- 0.18073 0.18074 0.18836 0.19454 0.19775 Alpha virt. eigenvalues -- 0.21311 0.22305 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166056 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.880577 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166061 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.880578 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129330 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.915051 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 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 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913393 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.129332 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.915040 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.154233 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922136 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.919227 0.000000 0.000000 0.000000 14 C 0.000000 4.154236 0.000000 0.000000 15 H 0.000000 0.000000 0.922132 0.000000 16 H 0.000000 0.000000 0.000000 0.919223 Mulliken charges: 1 1 C -0.166056 2 H 0.119423 3 C -0.166061 4 H 0.119422 5 C -0.129330 6 H 0.084949 7 H 0.086607 8 C -0.129332 9 H 0.084960 10 H 0.086608 11 C -0.154233 12 H 0.077864 13 H 0.080773 14 C -0.154236 15 H 0.077868 16 H 0.080777 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046634 3 C -0.046640 5 C 0.042226 8 C 0.042236 11 C 0.004404 14 C 0.004408 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.1831 Z= -0.0001 Tot= 0.1831 N-N= 1.452592528104D+02 E-N=-2.460867293792D+02 KE=-2.164874625611D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RAM1|ZDO|C6H10|JL8013|15-Oct-2015| 0||# opt am1 geom=connectivity integral=grid=ultrafine||DA_cyclohexene _semie_am1||0,1|C,-1.5198769021,-0.1553905909,-0.1136633831|H,-2.61171 77995,-0.2989037698,-0.1201327315|C,-0.9813233531,1.0672226342,-0.1560 796254|H,-1.6130832744,1.9686900682,-0.1877195605|C,-0.7133001087,-1.3 997458455,-0.0742768501|H,-1.1587432284,-2.1141873184,0.6686765852|H,- 0.7694579576,-1.8941944645,-1.0827423722|C,0.4814493694,1.313651092,-0 .1451536592|H,0.7346268684,2.1132533933,-0.8916677128|H,0.770366263,1. 7048495466,0.8688429676|C,0.7374278091,-1.1398041709,0.2850038475|H,1. 3516694989,-2.0447132586,0.0397348984|H,0.8225669368,-0.96465171,1.389 6055621|C,1.2826272532,0.0634356873,-0.4555566831|H,2.3550983309,0.226 6027378,-0.1738084473|H,1.2511146139,-0.1354326909,-1.5590275255||Vers ion=EM64W-G09RevD.01|State=1-A|HF=-0.0161949|RMSD=2.509e-009|RMSF=1.63 6e-005|Dipole=0.0659294,-0.0290364,0.0015064|PG=C01 [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 13:22:55 2015.