Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5724. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadie ne opt.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq am1 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.65346 2.59742 -1.03841 H -2.43605 1.89109 -1.22158 C -0.97744 2.56687 0.13574 H -1.51001 2.54244 1.06347 C 0.56256 2.56731 0.13478 H 1.09632 2.54319 1.06183 C 1.24406 2.59815 -1.0362 H 2.0278 1.89215 -1.2157 C 0.89436 3.64581 -2.10938 C -1.29918 3.64523 -2.10994 H 1.27246 3.3483 -3.06512 H 1.27181 4.60858 -1.8346 H -1.67609 3.34886 -3.0665 H -1.67673 4.60803 -1.83543 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) 1.3552 estimate D2E/DX2 ! ! R3 R(1,10) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.54 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3552 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.54 estimate D2E/DX2 ! ! R10 R(9,10) 2.1935 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(10,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,10) 119.8865 estimate D2E/DX2 ! ! A3 A(3,1,10) 120.2269 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.2269 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8865 estimate D2E/DX2 ! ! A6 A(4,3,5) 119.8865 estimate D2E/DX2 ! ! A7 A(3,5,6) 119.8865 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.2269 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.8865 estimate D2E/DX2 ! ! A10 A(5,7,8) 119.8865 estimate D2E/DX2 ! ! A11 A(5,7,9) 120.2269 estimate D2E/DX2 ! ! A12 A(8,7,9) 119.8865 estimate D2E/DX2 ! ! A13 A(7,9,10) 103.1249 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.6747 estimate D2E/DX2 ! ! A15 A(7,9,12) 110.6747 estimate D2E/DX2 ! ! A16 A(10,9,11) 110.6747 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.6747 estimate D2E/DX2 ! ! A18 A(11,9,12) 110.7876 estimate D2E/DX2 ! ! A19 A(1,10,9) 103.3002 estimate D2E/DX2 ! ! A20 A(1,10,13) 110.6432 estimate D2E/DX2 ! ! A21 A(1,10,14) 110.6432 estimate D2E/DX2 ! ! A22 A(9,10,13) 110.6432 estimate D2E/DX2 ! ! A23 A(9,10,14) 110.6432 estimate D2E/DX2 ! ! A24 A(13,10,14) 110.7501 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -50.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 130.0 estimate D2E/DX2 ! ! D3 D(10,1,3,4) 130.0 estimate D2E/DX2 ! ! D4 D(10,1,3,5) -50.0 estimate D2E/DX2 ! ! D5 D(2,1,10,9) -136.9898 estimate D2E/DX2 ! ! D6 D(2,1,10,13) -18.5537 estimate D2E/DX2 ! ! D7 D(2,1,10,14) 104.5742 estimate D2E/DX2 ! ! D8 D(3,1,10,9) 43.0102 estimate D2E/DX2 ! ! D9 D(3,1,10,13) 161.4463 estimate D2E/DX2 ! ! D10 D(3,1,10,14) -75.4258 estimate D2E/DX2 ! ! D11 D(1,3,5,6) 180.0 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 0.0 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 0.0 estimate D2E/DX2 ! ! D14 D(4,3,5,7) 180.0 estimate D2E/DX2 ! ! D15 D(3,5,7,8) -130.0 estimate D2E/DX2 ! ! D16 D(3,5,7,9) 50.0 estimate D2E/DX2 ! ! D17 D(6,5,7,8) 50.0 estimate D2E/DX2 ! ! D18 D(6,5,7,9) -130.0 estimate D2E/DX2 ! ! D19 D(5,7,9,10) -42.8433 estimate D2E/DX2 ! ! D20 D(5,7,9,11) -161.2336 estimate D2E/DX2 ! ! D21 D(5,7,9,12) 75.5469 estimate D2E/DX2 ! ! D22 D(8,7,9,10) 137.1567 estimate D2E/DX2 ! ! D23 D(8,7,9,11) 18.7664 estimate D2E/DX2 ! ! D24 D(8,7,9,12) -104.4531 estimate D2E/DX2 ! ! D25 D(7,9,10,1) -0.0381 estimate D2E/DX2 ! ! D26 D(7,9,10,13) -118.4742 estimate D2E/DX2 ! ! D27 D(7,9,10,14) 118.3979 estimate D2E/DX2 ! ! D28 D(11,9,10,1) 118.3521 estimate D2E/DX2 ! ! D29 D(11,9,10,13) -0.084 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -123.2118 estimate D2E/DX2 ! ! D31 D(12,9,10,1) -118.4284 estimate D2E/DX2 ! ! D32 D(12,9,10,13) 123.1355 estimate D2E/DX2 ! ! D33 D(12,9,10,14) 0.0077 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.653460 2.597418 -1.038406 2 1 0 -2.436055 1.891093 -1.221578 3 6 0 -0.977438 2.566866 0.135744 4 1 0 -1.510011 2.542436 1.063467 5 6 0 0.562562 2.567309 0.134775 6 1 0 1.096316 2.543187 1.061827 7 6 0 1.244059 2.598147 -1.036198 8 1 0 2.027799 1.892152 -1.215704 9 6 0 0.894360 3.645807 -2.109380 10 6 0 -1.299183 3.645225 -2.109940 11 1 0 1.272459 3.348303 -3.065116 12 1 0 1.271811 4.608578 -1.834601 13 1 0 -1.676086 3.348861 -3.066503 14 1 0 -1.676734 4.608033 -1.835427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.103938 0.000000 4 H 2.107479 2.550144 1.070000 0.000000 5 C 2.507591 3.359860 1.540000 2.271265 0.000000 6 H 3.460518 4.256384 2.271265 2.606327 1.070000 7 C 2.897521 3.752003 2.511867 3.463611 1.355200 8 H 3.752400 4.463858 3.363496 4.258356 2.103938 9 C 2.955925 3.867670 3.115818 4.131027 2.511867 10 C 1.540000 2.271265 2.511867 3.366170 3.109138 11 H 3.637635 4.390349 3.989761 5.043487 3.369452 12 H 3.638118 4.637757 3.620770 4.517331 2.923740 13 H 2.162951 2.471110 3.369571 4.211241 3.983785 14 H 2.162951 2.887064 2.922480 3.563435 3.613958 6 7 8 9 10 6 H 0.000000 7 C 2.103938 0.000000 8 H 2.545320 1.070000 0.000000 9 C 3.363496 1.540000 2.271265 0.000000 10 C 4.124682 2.952520 3.865454 2.193543 0.000000 11 H 4.208431 2.163342 2.472092 1.070000 2.759324 12 H 3.561732 2.163342 2.886784 1.070000 2.759324 13 H 5.037700 3.634963 4.389331 2.758887 1.070000 14 H 4.510817 3.634480 4.635044 2.758887 1.070000 11 12 13 14 11 H 0.000000 12 H 1.761380 0.000000 13 H 2.948546 3.434322 0.000000 14 H 3.434647 2.948546 1.760983 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.450202 -0.161840 -0.325288 2 1 0 -2.234165 -0.300213 -1.040238 3 6 0 -0.782094 -1.236113 0.160650 4 1 0 -1.320891 -2.076969 0.544786 5 6 0 0.757869 -1.246711 0.159982 6 1 0 1.285375 -2.094905 0.543655 7 6 0 1.447222 -0.185451 -0.324876 8 1 0 2.229525 -0.338839 -1.038580 9 6 0 1.108511 1.240532 0.147825 10 6 0 -1.084968 1.257395 0.147973 11 1 0 1.491836 1.966906 -0.537990 12 1 0 1.487681 1.411794 1.133624 13 1 0 -1.456614 1.990728 -0.536864 14 1 0 -1.460776 1.434629 1.134004 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7820015 4.0326059 2.3865503 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 127.6974392855 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.202844214726 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0102 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.33675 -1.16973 -1.05783 -0.91552 -0.79520 Alpha occ. eigenvalues -- -0.66341 -0.60772 -0.54621 -0.53135 -0.50795 Alpha occ. eigenvalues -- -0.47590 -0.46674 -0.45592 -0.39875 -0.32934 Alpha occ. eigenvalues -- -0.30878 Alpha virt. eigenvalues -- 0.00419 0.02125 0.06761 0.14911 0.15645 Alpha virt. eigenvalues -- 0.16634 0.16990 0.17687 0.17810 0.18523 Alpha virt. eigenvalues -- 0.18710 0.19470 0.19557 0.20789 0.21056 Alpha virt. eigenvalues -- 0.22371 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178226 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.868821 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.141534 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.864095 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.141953 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.864705 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 4.178473 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.868744 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129698 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.129880 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.921733 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.895112 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.921790 0.000000 14 H 0.000000 0.895235 Mulliken charges: 1 1 C -0.178226 2 H 0.131179 3 C -0.141534 4 H 0.135905 5 C -0.141953 6 H 0.135295 7 C -0.178473 8 H 0.131256 9 C -0.129698 10 C -0.129880 11 H 0.078267 12 H 0.104888 13 H 0.078210 14 H 0.104765 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.047048 3 C -0.005630 5 C -0.006657 7 C -0.047217 9 C 0.053457 10 C 0.053095 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0016 Y= 0.1444 Z= 0.1568 Tot= 0.2132 N-N= 1.276974392855D+02 E-N=-2.139924873122D+02 KE=-1.986248036037D+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 0.034276291 0.063392444 -0.034779721 2 1 -0.022095736 -0.002903692 -0.004963385 3 6 0.087588665 0.017799493 -0.018061330 4 1 -0.001143543 -0.018140549 0.019243178 5 6 -0.086859960 0.017674074 -0.017339929 6 1 0.001048726 -0.018207269 0.019588882 7 6 -0.034616755 0.063586707 -0.035207871 8 1 0.022095597 -0.002912401 -0.004821501 9 6 -0.051914010 -0.077655734 0.053764554 10 6 0.051573422 -0.077481303 0.053603613 11 1 -0.005456761 -0.006313485 -0.025574669 12 1 -0.010669646 0.023733593 0.010049445 13 1 0.005521170 -0.006331286 -0.025605098 14 1 0.010652540 0.023759408 0.010103832 ------------------------------------------------------------------- Cartesian Forces: Max 0.087588665 RMS 0.037153393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084200882 RMS 0.020719607 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00274 0.00916 0.00939 0.01446 0.01826 Eigenvalues --- 0.01832 0.02229 0.04435 0.04791 0.05702 Eigenvalues --- 0.05905 0.06935 0.07741 0.07801 0.07933 Eigenvalues --- 0.10781 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17687 0.20228 0.21525 0.27392 0.27678 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.49963 Eigenvalues --- 0.52768 RFO step: Lambda=-1.08482424D-01 EMin= 2.74476441D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.04975497 RMS(Int)= 0.00299267 Iteration 2 RMS(Cart)= 0.00440794 RMS(Int)= 0.00022875 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00022874 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022874 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01893 0.00000 0.01924 0.01924 2.04124 R2 2.56096 0.00244 0.00000 0.00029 0.00022 2.56118 R3 2.91018 -0.07079 0.00000 -0.08665 -0.08662 2.82355 R4 2.02201 0.01767 0.00000 0.01796 0.01796 2.03996 R5 2.91018 -0.08420 0.00000 -0.10974 -0.10986 2.80031 R6 2.02201 0.01791 0.00000 0.01820 0.01820 2.04020 R7 2.56096 0.00247 0.00000 0.00024 0.00018 2.56114 R8 2.02201 0.01891 0.00000 0.01922 0.01922 2.04123 R9 2.91018 -0.07074 0.00000 -0.08662 -0.08659 2.82359 R10 4.14520 -0.08217 0.00000 -0.22543 -0.22531 3.91989 R11 2.02201 0.02267 0.00000 0.02304 0.02304 2.04505 R12 2.02201 0.02017 0.00000 0.02050 0.02050 2.04251 R13 2.02201 0.02270 0.00000 0.02307 0.02307 2.04508 R14 2.02201 0.02021 0.00000 0.02054 0.02054 2.04255 A1 2.09241 0.00483 0.00000 0.00795 0.00802 2.10044 A2 2.09241 -0.00875 0.00000 -0.01677 -0.01670 2.07571 A3 2.09836 0.00392 0.00000 0.00882 0.00861 2.10696 A4 2.09836 0.00936 0.00000 0.01950 0.01972 2.11807 A5 2.09241 -0.00090 0.00000 -0.00657 -0.00711 2.08531 A6 2.09241 -0.00846 0.00000 -0.01294 -0.01272 2.07969 A7 2.09241 -0.00838 0.00000 -0.01286 -0.01264 2.07977 A8 2.09836 -0.00164 0.00000 -0.00778 -0.00832 2.09003 A9 2.09241 0.01002 0.00000 0.02063 0.02085 2.11326 A10 2.09241 0.00473 0.00000 0.00781 0.00787 2.10029 A11 2.09836 0.00403 0.00000 0.00895 0.00874 2.10710 A12 2.09241 -0.00876 0.00000 -0.01675 -0.01668 2.07573 A13 1.79987 0.00494 0.00000 0.02206 0.02228 1.82215 A14 1.93164 0.00551 0.00000 0.01438 0.01447 1.94611 A15 1.93164 0.00330 0.00000 0.00488 0.00507 1.93671 A16 1.93164 -0.00679 0.00000 -0.02008 -0.02039 1.91125 A17 1.93164 -0.01569 0.00000 -0.04193 -0.04222 1.88942 A18 1.93361 0.00820 0.00000 0.01990 0.01912 1.95273 A19 1.80293 0.00465 0.00000 0.02163 0.02184 1.82477 A20 1.93109 0.00551 0.00000 0.01439 0.01448 1.94557 A21 1.93109 0.00353 0.00000 0.00516 0.00534 1.93643 A22 1.93109 -0.00666 0.00000 -0.01998 -0.02028 1.91080 A23 1.93109 -0.01573 0.00000 -0.04194 -0.04222 1.88887 A24 1.93295 0.00818 0.00000 0.01995 0.01917 1.95212 D1 -0.87266 0.01167 0.00000 0.04285 0.04284 -0.82983 D2 2.26893 0.00784 0.00000 0.02675 0.02656 2.29548 D3 2.26893 0.01533 0.00000 0.05534 0.05548 2.32441 D4 -0.87266 0.01150 0.00000 0.03923 0.03920 -0.83346 D5 -2.39092 -0.00368 0.00000 -0.00967 -0.00986 -2.40078 D6 -0.32382 -0.00628 0.00000 -0.01417 -0.01420 -0.33802 D7 1.82516 0.01044 0.00000 0.02487 0.02489 1.85005 D8 0.75067 -0.00735 0.00000 -0.02215 -0.02232 0.72835 D9 2.81777 -0.00994 0.00000 -0.02665 -0.02666 2.79111 D10 -1.31643 0.00678 0.00000 0.01239 0.01242 -1.30401 D11 3.14159 0.00382 0.00000 0.01619 0.01605 -3.12554 D12 0.00000 -0.00003 0.00000 -0.00007 -0.00007 -0.00007 D13 0.00000 0.00001 0.00000 0.00013 0.00013 0.00013 D14 3.14159 -0.00384 0.00000 -0.01612 -0.01599 3.12560 D15 -2.26893 -0.00793 0.00000 -0.02686 -0.02667 -2.29560 D16 0.87266 -0.01153 0.00000 -0.03925 -0.03921 0.83345 D17 0.87266 -0.01178 0.00000 -0.04312 -0.04311 0.82956 D18 -2.26893 -0.01539 0.00000 -0.05550 -0.05565 -2.32458 D19 -0.74776 0.00718 0.00000 0.02184 0.02202 -0.72574 D20 -2.81406 0.00978 0.00000 0.02628 0.02630 -2.78776 D21 1.31854 -0.00685 0.00000 -0.01258 -0.01260 1.30594 D22 2.39384 0.00357 0.00000 0.00946 0.00965 2.40349 D23 0.32754 0.00618 0.00000 0.01390 0.01393 0.34146 D24 -1.82305 -0.01045 0.00000 -0.02496 -0.02497 -1.84802 D25 -0.00067 -0.00009 0.00000 -0.00015 -0.00015 -0.00081 D26 -2.06777 -0.00597 0.00000 -0.01956 -0.01936 -2.08712 D27 2.06643 -0.00082 0.00000 -0.00192 -0.00221 2.06423 D28 2.06563 0.00590 0.00000 0.01946 0.01927 2.08490 D29 -0.00147 0.00002 0.00000 0.00006 0.00005 -0.00141 D30 -2.15045 0.00517 0.00000 0.01770 0.01721 -2.13324 D31 -2.06697 0.00067 0.00000 0.00158 0.00188 -2.06509 D32 2.14912 -0.00520 0.00000 -0.01783 -0.01733 2.13179 D33 0.00013 -0.00005 0.00000 -0.00019 -0.00018 -0.00005 Item Value Threshold Converged? Maximum Force 0.084201 0.000450 NO RMS Force 0.020720 0.000300 NO Maximum Displacement 0.186967 0.001800 NO RMS Displacement 0.053489 0.001200 NO Predicted change in Energy=-4.604579D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615327 2.623433 -1.045203 2 1 0 -2.421669 1.932848 -1.244432 3 6 0 -0.948025 2.575275 0.133473 4 1 0 -1.473698 2.521474 1.074800 5 6 0 0.533838 2.575737 0.133065 6 1 0 1.060200 2.522136 1.074166 7 6 0 1.206021 2.624103 -1.042798 8 1 0 2.013524 1.933855 -1.238425 9 6 0 0.834548 3.618643 -2.094211 10 6 0 -1.239769 3.618274 -2.094852 11 1 0 1.196262 3.319024 -3.069164 12 1 0 1.172872 4.609531 -1.826047 13 1 0 -1.600326 3.319852 -3.070617 14 1 0 -1.578051 4.609229 -1.826795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080179 0.000000 3 C 1.355318 2.117300 0.000000 4 H 2.127173 2.573707 1.079502 0.000000 5 C 2.451428 3.323526 1.481863 2.218110 0.000000 6 H 3.414737 4.224520 2.218264 2.533899 1.079630 7 C 2.821349 3.698462 2.454773 3.416965 1.355295 8 H 3.698840 4.435197 3.326303 4.225757 2.117184 9 C 2.844776 3.763905 3.037887 4.071169 2.477668 10 C 1.494161 2.227277 2.477578 3.362200 3.032520 11 H 3.533454 4.282587 3.925304 4.993717 3.353439 12 H 3.511176 4.519252 3.532155 4.447385 2.895307 13 H 2.141851 2.435844 3.353518 4.223497 3.920706 14 H 2.134399 2.865982 2.894228 3.576152 3.526502 6 7 8 9 10 6 H 0.000000 7 C 2.124429 0.000000 8 H 2.569625 1.080173 0.000000 9 C 3.360336 1.494179 2.227301 0.000000 10 C 4.066208 2.842021 3.762267 2.074317 0.000000 11 H 4.221460 2.142234 2.436846 1.082193 2.640659 12 H 3.575073 2.134597 2.865526 1.080849 2.622152 13 H 4.989386 3.531529 4.282269 2.640313 1.082208 14 H 4.442061 3.508053 4.516993 2.621718 1.080871 11 12 13 14 11 H 0.000000 12 H 1.792009 0.000000 13 H 2.796588 3.301947 0.000000 14 H 3.302261 2.750924 1.791670 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412171 -0.137682 -0.309016 2 1 0 -2.219836 -0.243830 -1.018379 3 6 0 -0.754669 -1.230902 0.148640 4 1 0 -1.288191 -2.100795 0.500727 5 6 0 0.727137 -1.243935 0.148225 6 1 0 1.245609 -2.123192 0.499928 7 6 0 1.409042 -0.165464 -0.308644 8 1 0 2.215125 -0.289538 -1.016888 9 6 0 1.050401 1.212551 0.144153 10 6 0 -1.023824 1.232009 0.144471 11 1 0 1.418721 1.964001 -0.541999 12 1 0 1.390804 1.388387 1.154817 13 1 0 -1.377733 1.991332 -0.540622 14 1 0 -1.359999 1.414180 1.155451 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8932348 4.3253003 2.5049731 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 129.0951485459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004707 0.000029 0.000798 Ang= -0.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.156259319095 A.U. after 13 cycles NFock= 12 Conv=0.39D-08 -V/T= 1.0078 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 0.015581783 0.039892331 -0.022891764 2 1 -0.017081346 -0.000079012 -0.001520555 3 6 0.054022560 0.015183208 -0.006347757 4 1 -0.001942738 -0.016859526 0.012046108 5 6 -0.053350840 0.015077835 -0.005718168 6 1 0.001802531 -0.016901408 0.012236434 7 6 -0.015902344 0.040037592 -0.023165453 8 1 0.017075687 -0.000092482 -0.001429297 9 6 -0.053976814 -0.053056750 0.030729238 10 6 0.053725578 -0.052883775 0.030556509 11 1 -0.005578849 -0.002235030 -0.017555282 12 1 -0.010340560 0.017081924 0.005290727 13 1 0.005634413 -0.002247033 -0.017574448 14 1 0.010330940 0.017082125 0.005343705 ------------------------------------------------------------------- Cartesian Forces: Max 0.054022560 RMS 0.025513414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073784223 RMS 0.014512031 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.66D-02 DEPred=-4.60D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.32D-01 DXNew= 5.0454D-01 9.9749D-01 Trust test= 1.01D+00 RLast= 3.32D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.595 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.98396. Iteration 1 RMS(Cart)= 0.07536122 RMS(Int)= 0.02872774 Iteration 2 RMS(Cart)= 0.03564736 RMS(Int)= 0.00404068 Iteration 3 RMS(Cart)= 0.00525632 RMS(Int)= 0.00141084 Iteration 4 RMS(Cart)= 0.00000487 RMS(Int)= 0.00141084 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04124 0.01308 0.03816 0.00000 0.03816 2.07941 R2 2.56118 0.00801 0.00044 0.00000 0.00005 2.56123 R3 2.82355 -0.03933 -0.17186 0.00000 -0.17162 2.65194 R4 2.03996 0.01229 0.03562 0.00000 0.03562 2.07559 R5 2.80031 -0.04649 -0.21796 0.00000 -0.21882 2.58150 R6 2.04020 0.01238 0.03610 0.00000 0.03610 2.07631 R7 2.56114 0.00799 0.00036 0.00000 -0.00006 2.56108 R8 2.04123 0.01308 0.03814 0.00000 0.03814 2.07937 R9 2.82359 -0.03930 -0.17179 0.00000 -0.17153 2.65206 R10 3.91989 -0.07378 -0.44700 0.00000 -0.44615 3.47374 R11 2.04505 0.01457 0.04571 0.00000 0.04571 2.09076 R12 2.04251 0.01374 0.04067 0.00000 0.04067 2.08318 R13 2.04508 0.01459 0.04577 0.00000 0.04577 2.09085 R14 2.04255 0.01375 0.04076 0.00000 0.04076 2.08331 A1 2.10044 0.00287 0.01592 0.00000 0.01630 2.11674 A2 2.07571 -0.00453 -0.03313 0.00000 -0.03270 2.04302 A3 2.10696 0.00161 0.01708 0.00000 0.01585 2.12282 A4 2.11807 0.00562 0.03912 0.00000 0.04037 2.15844 A5 2.08531 -0.00234 -0.01410 0.00000 -0.01734 2.06796 A6 2.07969 -0.00332 -0.02524 0.00000 -0.02394 2.05576 A7 2.07977 -0.00323 -0.02508 0.00000 -0.02378 2.05600 A8 2.09003 -0.00298 -0.01651 0.00000 -0.01978 2.07026 A9 2.11326 0.00618 0.04136 0.00000 0.04262 2.15589 A10 2.10029 0.00281 0.01562 0.00000 0.01598 2.11626 A11 2.10710 0.00168 0.01734 0.00000 0.01618 2.12327 A12 2.07573 -0.00453 -0.03310 0.00000 -0.03269 2.04305 A13 1.82215 0.00801 0.04420 0.00000 0.04552 1.86766 A14 1.94611 0.00408 0.02871 0.00000 0.02904 1.97515 A15 1.93671 0.00261 0.01007 0.00000 0.01116 1.94788 A16 1.91125 -0.00651 -0.04045 0.00000 -0.04217 1.86908 A17 1.88942 -0.01467 -0.08377 0.00000 -0.08538 1.80404 A18 1.95273 0.00569 0.03794 0.00000 0.03301 1.98574 A19 1.82477 0.00772 0.04333 0.00000 0.04462 1.86939 A20 1.94557 0.00409 0.02873 0.00000 0.02908 1.97465 A21 1.93643 0.00279 0.01060 0.00000 0.01161 1.94804 A22 1.91080 -0.00639 -0.04024 0.00000 -0.04194 1.86886 A23 1.88887 -0.01468 -0.08377 0.00000 -0.08533 1.80354 A24 1.95212 0.00567 0.03802 0.00000 0.03311 1.98523 D1 -0.82983 0.01101 0.08499 0.00000 0.08493 -0.74490 D2 2.29548 0.00853 0.05269 0.00000 0.05148 2.34696 D3 2.32441 0.01488 0.11007 0.00000 0.11088 2.43529 D4 -0.83346 0.01240 0.07777 0.00000 0.07744 -0.75603 D5 -2.40078 -0.00318 -0.01955 0.00000 -0.02074 -2.42152 D6 -0.33802 -0.00418 -0.02817 0.00000 -0.02829 -0.36631 D7 1.85005 0.00841 0.04937 0.00000 0.04937 1.89942 D8 0.72835 -0.00694 -0.04429 0.00000 -0.04532 0.68303 D9 2.79111 -0.00795 -0.05290 0.00000 -0.05287 2.73823 D10 -1.30401 0.00465 0.02464 0.00000 0.02480 -1.27921 D11 -3.12554 0.00235 0.03185 0.00000 0.03111 -3.09443 D12 -0.00007 -0.00003 -0.00014 0.00000 -0.00012 -0.00019 D13 0.00013 0.00000 0.00026 0.00000 0.00025 0.00039 D14 3.12560 -0.00237 -0.03172 0.00000 -0.03098 3.09462 D15 -2.29560 -0.00860 -0.05291 0.00000 -0.05165 -2.34724 D16 0.83345 -0.01242 -0.07779 0.00000 -0.07742 0.75603 D17 0.82956 -0.01111 -0.08552 0.00000 -0.08546 0.74410 D18 -2.32458 -0.01494 -0.11041 0.00000 -0.11123 -2.43581 D19 -0.72574 0.00680 0.04369 0.00000 0.04478 -0.68096 D20 -2.78776 0.00780 0.05217 0.00000 0.05216 -2.73560 D21 1.30594 -0.00470 -0.02500 0.00000 -0.02510 1.28085 D22 2.40349 0.00309 0.01915 0.00000 0.02037 2.42386 D23 0.34146 0.00409 0.02763 0.00000 0.02775 0.36921 D24 -1.84802 -0.00842 -0.04954 0.00000 -0.04951 -1.89753 D25 -0.00081 -0.00007 -0.00029 0.00000 -0.00026 -0.00107 D26 -2.08712 -0.00596 -0.03841 0.00000 -0.03709 -2.12422 D27 2.06423 0.00019 -0.00438 0.00000 -0.00629 2.05794 D28 2.08490 0.00590 0.03822 0.00000 0.03693 2.12183 D29 -0.00141 0.00002 0.00011 0.00000 0.00010 -0.00132 D30 -2.13324 0.00616 0.03414 0.00000 0.03090 -2.10235 D31 -2.06509 -0.00031 0.00373 0.00000 0.00570 -2.05939 D32 2.13179 -0.00619 -0.03439 0.00000 -0.03113 2.10065 D33 -0.00005 -0.00005 -0.00036 0.00000 -0.00033 -0.00038 Item Value Threshold Converged? Maximum Force 0.073784 0.000450 NO RMS Force 0.014512 0.000300 NO Maximum Displacement 0.381840 0.001800 NO RMS Displacement 0.108517 0.001200 NO Predicted change in Energy=-5.186753D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.535366 2.674715 -1.059462 2 1 0 -2.386588 2.017814 -1.293401 3 6 0 -0.889451 2.593205 0.129279 4 1 0 -1.401862 2.481106 1.094292 5 6 0 0.476620 2.593670 0.129883 6 1 0 0.988666 2.481521 1.095517 7 6 0 1.126223 2.675287 -1.056748 8 1 0 1.978628 2.018749 -1.287281 9 6 0 0.716132 3.565501 -2.061190 10 6 0 -1.122093 3.565494 -2.062005 11 1 0 1.041728 3.259635 -3.073374 12 1 0 0.970811 4.607855 -1.808481 13 1 0 -1.446569 3.260925 -3.074989 14 1 0 -1.376479 4.607936 -1.809079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100375 0.000000 3 C 1.355343 2.143948 0.000000 4 H 2.166556 2.624005 1.098354 0.000000 5 C 2.338631 3.248893 1.366071 2.114580 0.000000 6 H 3.324454 4.161045 2.115044 2.390528 1.098735 7 C 2.661591 3.581637 2.340158 3.325040 1.355263 8 H 3.581948 4.365221 3.250003 4.160934 2.143576 9 C 2.620344 3.551296 2.884685 3.952072 2.408863 10 C 1.403344 2.141264 2.408567 3.349086 2.881787 11 H 3.322557 4.057557 3.798758 4.893534 3.320197 12 H 3.252535 4.271505 3.357723 4.310305 2.838736 13 H 2.100923 2.367069 3.320175 4.241818 3.796720 14 H 2.079547 2.827539 2.837881 3.599113 3.354223 6 7 8 9 10 6 H 0.000000 7 C 2.165343 0.000000 8 H 2.621433 1.100355 0.000000 9 C 3.348744 1.403410 2.141325 0.000000 10 C 3.949715 2.618766 3.550646 1.838225 0.000000 11 H 4.241218 2.101281 2.368060 1.106383 2.408016 12 H 3.599281 2.079441 2.826802 1.102373 2.351816 13 H 4.891928 3.321977 4.058432 2.407868 1.106429 14 H 4.307230 3.250331 4.270001 2.351436 1.102438 11 12 13 14 11 H 0.000000 12 H 1.850049 0.000000 13 H 2.488297 3.043351 0.000000 14 H 3.043696 2.347290 1.849832 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.279130 1.305783 -0.276325 2 1 0 -0.439007 2.143685 -0.971440 3 6 0 -1.307044 0.519510 0.126323 4 1 0 -2.294444 0.906824 0.411648 5 6 0 -1.129992 -0.835038 0.126311 6 1 0 -1.984929 -1.463582 0.411329 7 6 0 0.064299 -1.333558 -0.276038 8 1 0 0.122728 -2.185242 -0.970301 9 6 0 1.277721 -0.761236 0.135804 10 6 0 1.039724 1.061518 0.136387 11 1 0 2.117156 -0.979317 -0.551126 12 1 0 1.496660 -0.989945 1.191732 13 1 0 1.795977 1.488164 -0.549352 14 1 0 1.192388 1.337541 1.192736 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1262016 5.0172589 2.7681277 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.1639531349 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.754616 -0.006896 0.006081 0.656102 Ang= -82.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.114424211929 A.U. after 14 cycles NFock= 13 Conv=0.63D-08 -V/T= 1.0057 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 -0.041637953 -0.020297401 0.017091277 2 1 -0.008105210 0.003536757 0.005665870 3 6 -0.058122587 0.007629812 0.021153402 4 1 -0.005270019 -0.013088209 -0.000605227 5 6 0.058520068 0.007599766 0.021700591 6 1 0.005076427 -0.013060914 -0.000691547 7 6 0.041440472 -0.020198369 0.017084582 8 1 0.008093677 0.003519843 0.005665377 9 6 -0.074207262 0.010156372 -0.036431353 10 6 0.074173847 0.010373967 -0.036585324 11 1 -0.002015084 0.004974808 -0.004424946 12 1 -0.003555448 0.006957992 -0.002618689 13 1 0.002061448 0.004974010 -0.004428035 14 1 0.003547625 0.006921566 -0.002575977 ------------------------------------------------------------------- Cartesian Forces: Max 0.074207262 RMS 0.025553750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078648316 RMS 0.016134834 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00267 0.00947 0.00951 0.01517 0.01782 Eigenvalues --- 0.01809 0.02030 0.04169 0.04327 0.05797 Eigenvalues --- 0.05972 0.06617 0.07784 0.07863 0.08118 Eigenvalues --- 0.11196 0.15959 0.15985 0.15991 0.16095 Eigenvalues --- 0.18535 0.20744 0.21836 0.27247 0.27554 Eigenvalues --- 0.35032 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.48597 0.49469 Eigenvalues --- 0.61173 RFO step: Lambda=-6.10431550D-02 EMin= 2.67226020D-03 Quartic linear search produced a step of -0.02169. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.980 Iteration 1 RMS(Cart)= 0.08269446 RMS(Int)= 0.02632102 Iteration 2 RMS(Cart)= 0.03580922 RMS(Int)= 0.00203458 Iteration 3 RMS(Cart)= 0.00203144 RMS(Int)= 0.00144823 Iteration 4 RMS(Cart)= 0.00000241 RMS(Int)= 0.00144823 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00144823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07941 0.00295 -0.00083 0.01598 0.01516 2.09456 R2 2.56123 0.02579 0.00000 0.03411 0.03462 2.59585 R3 2.65194 0.05535 0.00372 0.07719 0.08045 2.73239 R4 2.07559 0.00326 -0.00077 0.01583 0.01506 2.09065 R5 2.58150 0.07865 0.00475 0.11269 0.11859 2.70009 R6 2.07631 0.00309 -0.00078 0.01564 0.01485 2.09116 R7 2.56108 0.02577 0.00000 0.03400 0.03454 2.59562 R8 2.07937 0.00298 -0.00083 0.01603 0.01520 2.09457 R9 2.65206 0.05529 0.00372 0.07707 0.08039 2.73245 R10 3.47374 -0.04530 0.00968 -0.43711 -0.42859 3.04516 R11 2.09076 0.00208 -0.00099 0.01605 0.01506 2.10582 R12 2.08318 0.00516 -0.00088 0.02039 0.01950 2.10269 R13 2.09085 0.00208 -0.00099 0.01607 0.01507 2.10592 R14 2.08331 0.00514 -0.00088 0.02037 0.01948 2.10279 A1 2.11674 -0.00088 -0.00035 -0.00653 -0.00685 2.10989 A2 2.04302 0.00491 0.00071 0.00154 0.00260 2.04562 A3 2.12282 -0.00418 -0.00034 0.00340 0.00162 2.12444 A4 2.15844 -0.00172 -0.00088 0.00075 0.00039 2.15883 A5 2.06796 -0.00672 0.00038 -0.02135 -0.02217 2.04579 A6 2.05576 0.00847 0.00052 0.01963 0.02052 2.07627 A7 2.05600 0.00852 0.00052 0.01975 0.02062 2.07661 A8 2.07026 -0.00708 0.00043 -0.02322 -0.02397 2.04628 A9 2.15589 -0.00140 -0.00092 0.00248 0.00206 2.15795 A10 2.11626 -0.00084 -0.00035 -0.00647 -0.00682 2.10944 A11 2.12327 -0.00422 -0.00035 0.00331 0.00161 2.12489 A12 2.04305 0.00491 0.00071 0.00158 0.00260 2.04564 A13 1.86766 0.01691 -0.00099 0.08666 0.08344 1.95110 A14 1.97515 -0.00046 -0.00063 0.01977 0.01934 1.99448 A15 1.94788 -0.00049 -0.00024 0.00229 0.00474 1.95261 A16 1.86908 -0.00582 0.00091 -0.02756 -0.02702 1.84206 A17 1.80404 -0.01049 0.00185 -0.08252 -0.08197 1.72206 A18 1.98574 0.00046 -0.00072 -0.00291 -0.00621 1.97953 A19 1.86939 0.01665 -0.00097 0.08564 0.08239 1.95178 A20 1.97465 -0.00041 -0.00063 0.02000 0.01960 1.99426 A21 1.94804 -0.00042 -0.00025 0.00248 0.00487 1.95291 A22 1.86886 -0.00574 0.00091 -0.02742 -0.02686 1.84200 A23 1.80354 -0.01045 0.00185 -0.08235 -0.08176 1.72177 A24 1.98523 0.00044 -0.00072 -0.00278 -0.00606 1.97917 D1 -0.74490 0.00936 -0.00184 0.10490 0.10223 -0.64267 D2 2.34696 0.01048 -0.00112 0.08180 0.07834 2.42530 D3 2.43529 0.01388 -0.00241 0.15560 0.15244 2.58774 D4 -0.75603 0.01500 -0.00168 0.13250 0.12855 -0.62748 D5 -2.42152 -0.00128 0.00045 -0.03417 -0.03638 -2.45789 D6 -0.36631 0.00217 0.00061 -0.00120 -0.00055 -0.36687 D7 1.89942 0.00205 -0.00107 0.01457 0.01285 1.91228 D8 0.68303 -0.00573 0.00098 -0.08300 -0.08502 0.59801 D9 2.73823 -0.00228 0.00115 -0.05002 -0.04920 2.68904 D10 -1.27921 -0.00240 -0.00054 -0.03426 -0.03579 -1.31500 D11 -3.09443 -0.00080 -0.00067 0.02228 0.02332 -3.07110 D12 -0.00019 -0.00002 0.00000 -0.00013 -0.00012 -0.00031 D13 0.00039 -0.00001 -0.00001 0.00009 0.00009 0.00048 D14 3.09462 0.00077 0.00067 -0.02232 -0.02335 3.07128 D15 -2.34724 -0.01052 0.00112 -0.08190 -0.07840 -2.42564 D16 0.75603 -0.01502 0.00168 -0.13252 -0.12853 0.62750 D17 0.74410 -0.00942 0.00185 -0.10524 -0.10255 0.64155 D18 -2.43581 -0.01392 0.00241 -0.15586 -0.15268 -2.58849 D19 -0.68096 0.00567 -0.00097 0.08259 0.08464 -0.59632 D20 -2.73560 0.00219 -0.00113 0.04933 0.04852 -2.68709 D21 1.28085 0.00238 0.00054 0.03409 0.03566 1.31650 D22 2.42386 0.00123 -0.00044 0.03382 0.03606 2.45991 D23 0.36921 -0.00224 -0.00060 0.00057 -0.00006 0.36915 D24 -1.89753 -0.00205 0.00107 -0.01468 -0.01292 -1.91045 D25 -0.00107 -0.00002 0.00001 -0.00010 -0.00009 -0.00116 D26 -2.12422 -0.00554 0.00080 -0.05579 -0.05525 -2.17946 D27 2.05794 0.00174 0.00014 0.00061 -0.00214 2.05580 D28 2.12183 0.00554 -0.00080 0.05576 0.05522 2.17705 D29 -0.00132 0.00001 0.00000 0.00007 0.00006 -0.00125 D30 -2.10235 0.00729 -0.00067 0.05648 0.05318 -2.04917 D31 -2.05939 -0.00180 -0.00012 -0.00108 0.00171 -2.05768 D32 2.10065 -0.00732 0.00068 -0.05677 -0.05345 2.04720 D33 -0.00038 -0.00004 0.00001 -0.00036 -0.00034 -0.00072 Item Value Threshold Converged? Maximum Force 0.078648 0.000450 NO RMS Force 0.016135 0.000300 NO Maximum Displacement 0.379013 0.001800 NO RMS Displacement 0.103684 0.001200 NO Predicted change in Energy=-4.266002D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.547420 2.705809 -1.036530 2 1 0 -2.445214 2.104131 -1.282474 3 6 0 -0.920373 2.572618 0.178389 4 1 0 -1.456979 2.399696 1.130283 5 6 0 0.508450 2.573083 0.179821 6 1 0 1.043722 2.400043 1.132760 7 6 0 1.138391 2.706262 -1.033461 8 1 0 2.037324 2.105057 -1.276406 9 6 0 0.602503 3.547000 -2.080723 10 6 0 -1.008923 3.547310 -2.081795 11 1 0 0.901719 3.243206 -3.110265 12 1 0 0.770246 4.626989 -1.871980 13 1 0 -1.306833 3.244900 -3.112182 14 1 0 -1.176215 4.627312 -1.872477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.108395 0.000000 3 C 1.373666 2.163040 0.000000 4 H 2.190197 2.623998 1.106323 0.000000 5 C 2.392431 3.329017 1.428824 2.190058 0.000000 6 H 3.393130 4.253657 2.190496 2.500702 1.106595 7 C 2.685812 3.642361 2.392686 3.392891 1.373540 8 H 3.642641 4.482542 3.329115 4.253130 2.162660 9 C 2.533793 3.465205 2.893468 3.983507 2.463212 10 C 1.445919 2.187375 2.462986 3.440235 2.892481 11 H 3.253836 3.979983 3.819025 4.925161 3.380590 12 H 3.124177 4.129347 3.358965 4.351430 2.914953 13 H 2.157969 2.438256 3.380706 4.328443 3.818883 14 H 2.128092 2.885291 2.914323 3.749356 3.357064 6 7 8 9 10 6 H 0.000000 7 C 2.189805 0.000000 8 H 2.622659 1.108400 0.000000 9 C 3.440444 1.445950 2.187427 0.000000 10 C 3.982830 2.533243 3.465309 1.611427 0.000000 11 H 4.328320 2.158110 2.438857 1.114351 2.191069 12 H 3.750005 2.127871 2.884499 1.112694 2.091691 13 H 4.925284 3.254279 3.981545 2.191058 1.114405 14 H 4.349747 3.122784 4.128426 2.091477 1.112747 11 12 13 14 11 H 0.000000 12 H 1.861583 0.000000 13 H 2.208553 2.786132 0.000000 14 H 2.786696 1.946461 1.861449 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.105646 1.342835 -0.242424 2 1 0 -0.120272 2.240941 -0.891832 3 6 0 -1.272457 0.712802 0.116139 4 1 0 -2.216276 1.247035 0.334662 5 6 0 -1.270167 -0.716020 0.116375 6 1 0 -2.212427 -1.253664 0.334634 7 6 0 -0.101855 -1.342975 -0.242218 8 1 0 -0.114748 -2.241597 -0.890957 9 6 0 1.191467 -0.804180 0.115258 10 6 0 1.188717 0.807245 0.115973 11 1 0 2.017202 -1.101055 -0.571623 12 1 0 1.427950 -0.971927 1.189513 13 1 0 2.014346 1.107496 -0.569655 14 1 0 1.423876 0.974529 1.190646 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2563285 4.9270766 2.7476127 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.0277387600 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997958 -0.000061 0.000698 0.063869 Ang= -7.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.742667679771E-01 A.U. after 13 cycles NFock= 12 Conv=0.37D-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 -0.015733160 -0.012481647 0.028299094 2 1 -0.002987677 0.011658870 0.006593905 3 6 -0.016771248 0.009548216 -0.012968765 4 1 0.002096059 -0.009048507 -0.008245563 5 6 0.016900089 0.009471962 -0.012702591 6 1 -0.002210445 -0.008997198 -0.008349852 7 6 0.015765943 -0.012455850 0.028217392 8 1 0.002965188 0.011654766 0.006560352 9 6 -0.052795218 -0.005779651 -0.013114865 10 6 0.052758988 -0.005680849 -0.013188773 11 1 0.008492385 0.002809995 0.001143400 12 1 0.018427915 0.003253388 -0.001700314 13 1 -0.008467363 0.002813512 0.001147510 14 1 -0.018441456 0.003232991 -0.001690931 ------------------------------------------------------------------- Cartesian Forces: Max 0.052795218 RMS 0.016197009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018875876 RMS 0.007070581 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -4.02D-02 DEPred=-4.27D-02 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 8.4853D-01 1.8905D+00 Trust test= 9.41D-01 RLast= 6.30D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00254 0.00868 0.00940 0.01518 0.01672 Eigenvalues --- 0.01728 0.01885 0.03824 0.03934 0.05575 Eigenvalues --- 0.05713 0.07337 0.08273 0.09001 0.11745 Eigenvalues --- 0.13248 0.15902 0.15938 0.15961 0.16053 Eigenvalues --- 0.19541 0.21119 0.21899 0.27269 0.27718 Eigenvalues --- 0.35076 0.36488 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.40084 0.49793 Eigenvalues --- 0.63634 RFO step: Lambda=-2.63478126D-02 EMin= 2.53793428D-03 Quartic linear search produced a step of 0.14697. Iteration 1 RMS(Cart)= 0.07489355 RMS(Int)= 0.00389146 Iteration 2 RMS(Cart)= 0.00434274 RMS(Int)= 0.00201664 Iteration 3 RMS(Cart)= 0.00000985 RMS(Int)= 0.00201663 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00201663 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09456 -0.00537 0.00223 -0.01236 -0.01014 2.08443 R2 2.59585 -0.01888 0.00509 -0.03273 -0.02741 2.56844 R3 2.73239 0.01714 0.01182 0.04958 0.06119 2.79359 R4 2.09065 -0.00670 0.00221 -0.01593 -0.01372 2.07693 R5 2.70009 0.01449 0.01743 0.03588 0.05379 2.75387 R6 2.09116 -0.00685 0.00218 -0.01635 -0.01417 2.07700 R7 2.59562 -0.01876 0.00508 -0.03251 -0.02720 2.56841 R8 2.09457 -0.00535 0.00223 -0.01232 -0.01008 2.08449 R9 2.73245 0.01712 0.01181 0.04956 0.06119 2.79364 R10 3.04516 -0.00694 -0.06299 -0.08352 -0.14700 2.89816 R11 2.10582 0.00046 0.00221 0.00277 0.00498 2.11080 R12 2.10269 0.00562 0.00287 0.01638 0.01925 2.12194 R13 2.10592 0.00044 0.00222 0.00272 0.00494 2.11086 R14 2.10279 0.00559 0.00286 0.01632 0.01918 2.12197 A1 2.10989 0.00101 -0.00101 0.00123 0.00106 2.11095 A2 2.04562 0.00359 0.00038 0.01021 0.01155 2.05716 A3 2.12444 -0.00471 0.00024 -0.01198 -0.01382 2.11062 A4 2.15883 -0.00449 0.00006 -0.02614 -0.02534 2.13349 A5 2.04579 0.00466 -0.00326 0.03081 0.02545 2.07124 A6 2.07627 -0.00036 0.00302 -0.00686 -0.00319 2.07309 A7 2.07661 -0.00039 0.00303 -0.00707 -0.00339 2.07322 A8 2.04628 0.00460 -0.00352 0.03039 0.02478 2.07106 A9 2.15795 -0.00439 0.00030 -0.02551 -0.02447 2.13348 A10 2.10944 0.00107 -0.00100 0.00148 0.00130 2.11074 A11 2.12489 -0.00476 0.00024 -0.01219 -0.01400 2.11089 A12 2.04564 0.00358 0.00038 0.01015 0.01148 2.05713 A13 1.95110 0.00258 0.01226 0.03849 0.04791 1.99902 A14 1.99448 -0.00419 0.00284 -0.03900 -0.03973 1.95475 A15 1.95261 -0.00757 0.00070 -0.06735 -0.06959 1.88302 A16 1.84206 0.00776 -0.00397 0.06466 0.06166 1.90372 A17 1.72206 0.00840 -0.01205 0.08598 0.07502 1.79708 A18 1.97953 -0.00389 -0.00091 -0.05254 -0.06060 1.91893 A19 1.95178 0.00249 0.01211 0.03796 0.04722 1.99900 A20 1.99426 -0.00416 0.00288 -0.03881 -0.03945 1.95481 A21 1.95291 -0.00759 0.00072 -0.06751 -0.06971 1.88320 A22 1.84200 0.00777 -0.00395 0.06470 0.06172 1.90372 A23 1.72177 0.00845 -0.01202 0.08621 0.07528 1.79706 A24 1.97917 -0.00388 -0.00089 -0.05239 -0.06043 1.91874 D1 -0.64267 0.00687 0.01503 0.14106 0.15565 -0.48702 D2 2.42530 0.00400 0.01151 0.10585 0.11672 2.54202 D3 2.58774 0.00814 0.02240 0.14809 0.17030 2.75803 D4 -0.62748 0.00527 0.01889 0.11287 0.13136 -0.49612 D5 -2.45789 -0.00455 -0.00535 -0.09906 -0.10560 -2.56349 D6 -0.36687 0.00452 -0.00008 -0.01368 -0.01701 -0.38387 D7 1.91228 -0.01195 0.00189 -0.18735 -0.18206 1.73021 D8 0.59801 -0.00588 -0.01250 -0.10623 -0.12027 0.47775 D9 2.68904 0.00319 -0.00723 -0.02084 -0.03168 2.65736 D10 -1.31500 -0.01328 -0.00526 -0.19451 -0.19673 -1.51174 D11 -3.07110 0.00291 0.00343 0.03419 0.03837 -3.03273 D12 -0.00031 -0.00001 -0.00002 0.00001 0.00001 -0.00030 D13 0.00048 -0.00002 0.00001 -0.00024 -0.00022 0.00026 D14 3.07128 -0.00293 -0.00343 -0.03443 -0.03859 3.03269 D15 -2.42564 -0.00401 -0.01152 -0.10592 -0.11677 -2.54241 D16 0.62750 -0.00529 -0.01889 -0.11308 -0.13154 0.49597 D17 0.64155 -0.00687 -0.01507 -0.14088 -0.15550 0.48605 D18 -2.58849 -0.00815 -0.02244 -0.14804 -0.17027 -2.75875 D19 -0.59632 0.00588 0.01244 0.10622 0.12021 -0.47611 D20 -2.68709 -0.00321 0.00713 0.02064 0.03139 -2.65569 D21 1.31650 0.01328 0.00524 0.19461 0.19681 1.51331 D22 2.45991 0.00455 0.00530 0.09894 0.10544 2.56536 D23 0.36915 -0.00454 -0.00001 0.01336 0.01662 0.38577 D24 -1.91045 0.01195 -0.00190 0.18733 0.18204 -1.72841 D25 -0.00116 0.00001 -0.00001 0.00000 -0.00001 -0.00117 D26 -2.17946 -0.00166 -0.00812 -0.01932 -0.02801 -2.20747 D27 2.05580 -0.00321 -0.00031 -0.01664 -0.01744 2.03836 D28 2.17705 0.00167 0.00812 0.01932 0.02803 2.20509 D29 -0.00125 0.00000 0.00001 0.00000 0.00003 -0.00122 D30 -2.04917 -0.00155 0.00782 0.00268 0.01060 -2.03857 D31 -2.05768 0.00320 0.00025 0.01644 0.01717 -2.04051 D32 2.04720 0.00153 -0.00786 -0.00288 -0.01083 2.03637 D33 -0.00072 -0.00002 -0.00005 -0.00020 -0.00026 -0.00098 Item Value Threshold Converged? Maximum Force 0.018876 0.000450 NO RMS Force 0.007071 0.000300 NO Maximum Displacement 0.253798 0.001800 NO RMS Displacement 0.075150 0.001200 NO Predicted change in Energy=-2.161333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.585124 2.746474 -1.006681 2 1 0 -2.542138 2.238400 -1.213230 3 6 0 -0.934367 2.559097 0.171759 4 1 0 -1.464563 2.305247 1.100408 5 6 0 0.522920 2.559459 0.173538 6 1 0 1.051124 2.305644 1.103374 7 6 0 1.176238 2.746821 -1.003470 8 1 0 2.134190 2.239361 -1.207345 9 6 0 0.563522 3.531227 -2.096513 10 6 0 -0.970117 3.531737 -2.097783 11 1 0 0.929286 3.206275 -3.100646 12 1 0 0.815672 4.612444 -1.928443 13 1 0 -1.334443 3.208246 -3.102943 14 1 0 -1.221800 4.612981 -1.929065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.103031 0.000000 3 C 1.359160 2.146152 0.000000 4 H 2.156163 2.553147 1.099062 0.000000 5 C 2.423167 3.379465 1.457288 2.207668 0.000000 6 H 3.405359 4.275828 2.207786 2.515688 1.099099 7 C 2.761364 3.758831 2.423026 3.405161 1.359146 8 H 3.759086 4.676332 3.379379 4.275638 2.146041 9 C 2.533821 3.478033 2.886826 3.979505 2.469638 10 C 1.478302 2.219550 2.469438 3.460806 2.886760 11 H 3.304295 4.068157 3.821083 4.918456 3.362110 12 H 3.177313 4.174028 3.419023 4.438082 2.952757 13 H 2.161108 2.443387 3.362309 4.301220 3.821786 14 H 2.113444 2.809688 2.952036 3.816055 3.417885 6 7 8 9 10 6 H 0.000000 7 C 2.156174 0.000000 8 H 2.552812 1.103065 0.000000 9 C 3.461082 1.478329 2.219581 0.000000 10 C 3.979463 2.533861 3.478482 1.533639 0.000000 11 H 4.301135 2.161071 2.443625 1.116987 2.172416 12 H 3.816894 2.113322 2.808914 1.122880 2.094194 13 H 4.919220 3.305180 4.069821 2.172438 1.117017 14 H 4.436854 3.176455 4.173443 2.094184 1.122897 11 12 13 14 11 H 0.000000 12 H 1.834198 0.000000 13 H 2.263731 2.823866 0.000000 14 H 2.824641 2.037473 1.834109 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.114893 1.380736 -0.195846 2 1 0 -0.129438 2.338015 -0.743643 3 6 0 -1.269481 0.729104 0.103513 4 1 0 -2.222469 1.258632 0.242616 5 6 0 -1.270052 -0.728184 0.103826 6 1 0 -2.223450 -1.257056 0.242906 7 6 0 -0.115963 -1.380628 -0.195628 8 1 0 -0.131512 -2.338316 -0.742753 9 6 0 1.199216 -0.767227 0.086332 10 6 0 1.199621 0.766412 0.087061 11 1 0 1.989741 -1.132144 -0.613357 12 1 0 1.477862 -1.019734 1.144376 13 1 0 1.991213 1.131585 -0.611334 14 1 0 1.477367 1.017739 1.145640 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1846313 4.9619701 2.6975087 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7866066465 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000012 -0.003270 0.000877 Ang= 0.39 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.519116359004E-01 A.U. after 12 cycles NFock= 11 Conv=0.57D-08 -V/T= 1.0026 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 0.004618762 -0.004849733 0.008998097 2 1 -0.003270854 0.011613806 0.003523807 3 6 0.005397034 0.005591270 -0.010024812 4 1 0.002067965 -0.006083014 -0.002087155 5 6 -0.005400287 0.005560484 -0.010078567 6 1 -0.002082599 -0.006050650 -0.002107425 7 6 -0.004581979 -0.004852519 0.008981005 8 1 0.003232891 0.011617154 0.003508613 9 6 -0.007812493 -0.007190223 0.001883767 10 6 0.007815976 -0.007179466 0.001840611 11 1 0.003659673 0.000226011 0.000140279 12 1 0.011498245 0.000687046 -0.002365315 13 1 -0.003645654 0.000225934 0.000150066 14 1 -0.011496680 0.000683899 -0.002362969 ------------------------------------------------------------------- Cartesian Forces: Max 0.011617154 RMS 0.006007814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011548122 RMS 0.004124360 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.24D-02 DEPred=-2.16D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-01 DXNew= 1.4270D+00 2.0184D+00 Trust test= 1.03D+00 RLast= 6.73D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00245 0.00760 0.00914 0.01510 0.01545 Eigenvalues --- 0.01645 0.01887 0.03492 0.03508 0.05605 Eigenvalues --- 0.05829 0.08284 0.08971 0.09750 0.10560 Eigenvalues --- 0.12368 0.15828 0.15903 0.15938 0.16193 Eigenvalues --- 0.20499 0.21416 0.22022 0.27312 0.27426 Eigenvalues --- 0.35229 0.36388 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37328 0.42962 0.50332 Eigenvalues --- 0.62514 RFO step: Lambda=-1.16218069D-02 EMin= 2.45063847D-03 Quartic linear search produced a step of 0.69656. Iteration 1 RMS(Cart)= 0.10820454 RMS(Int)= 0.01560722 Iteration 2 RMS(Cart)= 0.01463138 RMS(Int)= 0.00289038 Iteration 3 RMS(Cart)= 0.00018102 RMS(Int)= 0.00288376 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00288376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08443 -0.00317 -0.00706 -0.00275 -0.00981 2.07462 R2 2.56844 -0.01155 -0.01909 -0.00161 -0.02075 2.54769 R3 2.79359 -0.00268 0.04263 -0.02078 0.02188 2.81547 R4 2.07693 -0.00136 -0.00956 0.00699 -0.00257 2.07435 R5 2.75387 -0.00972 0.03747 -0.03304 0.00433 2.75821 R6 2.07700 -0.00139 -0.00987 0.00707 -0.00280 2.07420 R7 2.56841 -0.01153 -0.01895 -0.00171 -0.02070 2.54772 R8 2.08449 -0.00319 -0.00702 -0.00282 -0.00985 2.07464 R9 2.79364 -0.00271 0.04262 -0.02092 0.02175 2.81539 R10 2.89816 0.00823 -0.10239 0.14626 0.04396 2.94212 R11 2.11080 0.00101 0.00347 0.00316 0.00663 2.11742 R12 2.12194 0.00289 0.01341 0.00280 0.01620 2.13814 R13 2.11086 0.00099 0.00344 0.00312 0.00656 2.11741 R14 2.12197 0.00288 0.01336 0.00279 0.01615 2.13812 A1 2.11095 0.00118 0.00074 0.00537 0.00852 2.11947 A2 2.05716 -0.00152 0.00804 -0.02386 -0.01350 2.04367 A3 2.11062 0.00040 -0.00963 0.02362 0.00815 2.11877 A4 2.13349 -0.00072 -0.01765 0.00131 -0.01377 2.11972 A5 2.07124 0.00333 0.01773 0.02364 0.03577 2.10702 A6 2.07309 -0.00277 -0.00222 -0.02223 -0.02180 2.05128 A7 2.07322 -0.00281 -0.00236 -0.02227 -0.02199 2.05123 A8 2.07106 0.00337 0.01726 0.02394 0.03562 2.10668 A9 2.13348 -0.00073 -0.01704 0.00107 -0.01341 2.12007 A10 2.11074 0.00120 0.00090 0.00541 0.00872 2.11945 A11 2.11089 0.00038 -0.00975 0.02361 0.00804 2.11892 A12 2.05713 -0.00153 0.00800 -0.02389 -0.01358 2.04355 A13 1.99902 -0.00231 0.03338 -0.01122 0.01586 2.01487 A14 1.95475 -0.00173 -0.02767 0.00032 -0.02932 1.92543 A15 1.88302 -0.00370 -0.04848 0.00168 -0.04910 1.83392 A16 1.90372 0.00548 0.04295 0.00348 0.04792 1.95164 A17 1.79708 0.00589 0.05225 0.01635 0.07090 1.86798 A18 1.91893 -0.00339 -0.04221 -0.00982 -0.06053 1.85840 A19 1.99900 -0.00229 0.03289 -0.01096 0.01563 2.01463 A20 1.95481 -0.00173 -0.02748 0.00027 -0.02914 1.92567 A21 1.88320 -0.00372 -0.04856 0.00160 -0.04923 1.83397 A22 1.90372 0.00547 0.04299 0.00341 0.04788 1.95161 A23 1.79706 0.00590 0.05244 0.01622 0.07096 1.86802 A24 1.91874 -0.00337 -0.04209 -0.00977 -0.06036 1.85838 D1 -0.48702 0.00511 0.10842 0.11030 0.21901 -0.26801 D2 2.54202 0.00325 0.08130 0.13727 0.21976 2.76178 D3 2.75803 0.00452 0.11862 0.05229 0.17136 2.92939 D4 -0.49612 0.00265 0.09150 0.07926 0.17210 -0.32401 D5 -2.56349 -0.00475 -0.07355 -0.14281 -0.21594 -2.77943 D6 -0.38387 -0.00059 -0.01185 -0.14681 -0.16227 -0.54614 D7 1.73021 -0.00834 -0.12682 -0.15773 -0.27970 1.45051 D8 0.47775 -0.00402 -0.08377 -0.08496 -0.16906 0.30869 D9 2.65736 0.00014 -0.02207 -0.08896 -0.11538 2.54198 D10 -1.51174 -0.00762 -0.13704 -0.09988 -0.23282 -1.74456 D11 -3.03273 0.00168 0.02673 -0.02766 -0.00143 -3.03416 D12 -0.00030 0.00000 0.00001 -0.00016 -0.00014 -0.00045 D13 0.00026 -0.00001 -0.00016 -0.00022 -0.00037 -0.00012 D14 3.03269 -0.00168 -0.02688 0.02728 0.00091 3.03360 D15 -2.54241 -0.00324 -0.08134 -0.13700 -0.21951 -2.76192 D16 0.49597 -0.00265 -0.09162 -0.07897 -0.17190 0.32407 D17 0.48605 -0.00510 -0.10832 -0.10996 -0.21856 0.26749 D18 -2.75875 -0.00451 -0.11860 -0.05193 -0.17095 -2.92970 D19 -0.47611 0.00402 0.08374 0.08479 0.16885 -0.30725 D20 -2.65569 -0.00014 0.02187 0.08886 0.11511 -2.54059 D21 1.51331 0.00762 0.13709 0.09977 0.23274 1.74605 D22 2.56536 0.00475 0.07345 0.14267 0.21570 2.78106 D23 0.38577 0.00059 0.01158 0.14674 0.16196 0.54773 D24 -1.72841 0.00834 0.12680 0.15765 0.27959 -1.44882 D25 -0.00117 0.00001 0.00000 0.00009 0.00009 -0.00107 D26 -2.20747 -0.00042 -0.01951 0.00532 -0.01391 -2.22138 D27 2.03836 -0.00189 -0.01215 0.00685 -0.00535 2.03301 D28 2.20509 0.00042 0.01953 -0.00522 0.01405 2.21914 D29 -0.00122 0.00000 0.00002 0.00001 0.00005 -0.00117 D30 -2.03857 -0.00147 0.00738 0.00154 0.00861 -2.02996 D31 -2.04051 0.00189 0.01196 -0.00671 0.00529 -2.03522 D32 2.03637 0.00146 -0.00754 -0.00149 -0.00871 2.02766 D33 -0.00098 -0.00001 -0.00018 0.00004 -0.00016 -0.00114 Item Value Threshold Converged? Maximum Force 0.011548 0.000450 NO RMS Force 0.004124 0.000300 NO Maximum Displacement 0.448669 0.001800 NO RMS Displacement 0.116832 0.001200 NO Predicted change in Energy=-1.550962D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.622830 2.800658 -0.972193 2 1 0 -2.662949 2.475825 -1.105938 3 6 0 -0.935411 2.513359 0.151415 4 1 0 -1.443849 2.171961 1.062396 5 6 0 0.524168 2.513720 0.153264 6 1 0 1.030381 2.172698 1.065523 7 6 0 1.213908 2.800921 -0.968965 8 1 0 2.254565 2.476736 -1.100193 9 6 0 0.575162 3.510738 -2.112549 10 6 0 -0.981741 3.511324 -2.113992 11 1 0 0.992416 3.138499 -3.083549 12 1 0 0.906800 4.587872 -2.012608 13 1 0 -1.397432 3.140530 -3.086207 14 1 0 -1.312788 4.588573 -2.013443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097839 0.000000 3 C 1.348177 2.136991 0.000000 4 H 2.137018 2.506035 1.097701 0.000000 5 C 2.441022 3.427060 1.459581 2.194632 0.000000 6 H 3.403843 4.295092 2.194534 2.474231 1.097617 7 C 2.836740 3.892873 2.440803 3.403775 1.348193 8 H 3.893007 4.917517 3.426925 4.295107 2.137006 9 C 2.576003 3.545372 2.898642 3.993620 2.475995 10 C 1.489881 2.216955 2.475914 3.478057 2.898866 11 H 3.378087 4.208535 3.817369 4.904940 3.329649 12 H 3.267357 4.245691 3.518571 4.562655 3.023163 13 H 2.152991 2.442300 3.330016 4.260421 3.818325 14 H 2.092121 2.666496 3.022506 3.913819 3.517676 6 7 8 9 10 6 H 0.000000 7 C 2.137168 0.000000 8 H 2.506271 1.097855 0.000000 9 C 3.478177 1.489839 2.216849 0.000000 10 C 3.993729 2.576166 3.545679 1.556903 0.000000 11 H 4.260165 2.152784 2.442263 1.120493 2.230770 12 H 3.914489 2.092056 2.665684 1.131455 2.176194 13 H 4.905898 3.378926 4.209746 2.230737 1.120486 14 H 4.561461 3.266623 4.244984 2.176213 1.131445 11 12 13 14 11 H 0.000000 12 H 1.804142 0.000000 13 H 2.389851 2.925218 0.000000 14 H 2.926057 2.219588 1.804110 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123183 1.418648 -0.128150 2 1 0 -0.133687 2.458953 -0.478730 3 6 0 -1.266310 0.732501 0.071961 4 1 0 -2.236466 1.242071 0.135867 5 6 0 -1.269597 -0.727076 0.072332 6 1 0 -2.241979 -1.232155 0.136608 7 6 0 -0.129419 -1.418084 -0.127978 8 1 0 -0.144445 -2.458553 -0.477957 9 6 0 1.205698 -0.781026 0.048766 10 6 0 1.209122 0.775874 0.049473 11 1 0 1.937045 -1.198794 -0.690224 12 1 0 1.557392 -1.113589 1.071460 13 1 0 1.943169 1.191048 -0.688290 14 1 0 1.561103 1.105995 1.072848 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0242158 5.0098324 2.6216997 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.2548368214 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 -0.004401 0.000908 Ang= -0.51 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.381096372329E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-08 -V/T= 1.0019 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 0.014566193 -0.001356120 -0.002348548 2 1 -0.002861739 0.007032655 0.001507025 3 6 0.008318990 0.001470126 -0.004693257 4 1 0.000665523 -0.002972376 0.000604534 5 6 -0.008383027 0.001465623 -0.004821495 6 1 -0.000625670 -0.002971639 0.000634776 7 6 -0.014523634 -0.001367554 -0.002310116 8 1 0.002845885 0.007025739 0.001509285 9 6 -0.013930183 -0.000308991 0.006820035 10 6 0.013935448 -0.000357709 0.006891220 11 1 -0.004535786 -0.001804085 0.000669527 12 1 -0.001078865 -0.002021903 -0.002578511 13 1 0.004528663 -0.001815520 0.000687604 14 1 0.001078202 -0.002018247 -0.002572078 ------------------------------------------------------------------- Cartesian Forces: Max 0.014566193 RMS 0.005607050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025769681 RMS 0.004328344 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.38D-02 DEPred=-1.55D-02 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 9.18D-01 DXNew= 2.4000D+00 2.7542D+00 Trust test= 8.90D-01 RLast= 9.18D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00519 0.00882 0.01375 0.01501 Eigenvalues --- 0.01583 0.01803 0.03264 0.03415 0.05336 Eigenvalues --- 0.05518 0.07947 0.09402 0.10202 0.12546 Eigenvalues --- 0.15870 0.15938 0.15980 0.16181 0.19972 Eigenvalues --- 0.21338 0.21719 0.23086 0.27477 0.27665 Eigenvalues --- 0.35336 0.37165 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37277 0.37539 0.42975 0.50990 Eigenvalues --- 0.59051 RFO step: Lambda=-1.61975888D-02 EMin= 2.38183382D-03 Quartic linear search produced a step of 0.44439. Iteration 1 RMS(Cart)= 0.10080759 RMS(Int)= 0.01374546 Iteration 2 RMS(Cart)= 0.01149822 RMS(Int)= 0.00186764 Iteration 3 RMS(Cart)= 0.00015175 RMS(Int)= 0.00186082 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00186082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07462 0.00045 -0.00436 0.00271 -0.00165 2.07296 R2 2.54769 -0.00591 -0.00922 -0.01381 -0.02315 2.52453 R3 2.81547 -0.00848 0.00972 -0.02116 -0.01133 2.80414 R4 2.07435 0.00112 -0.00114 0.00612 0.00498 2.07933 R5 2.75821 -0.01446 0.00193 -0.05101 -0.04933 2.70888 R6 2.07420 0.00116 -0.00124 0.00624 0.00499 2.07919 R7 2.54772 -0.00592 -0.00920 -0.01383 -0.02315 2.52456 R8 2.07464 0.00044 -0.00438 0.00269 -0.00169 2.07295 R9 2.81539 -0.00845 0.00967 -0.02109 -0.01131 2.80407 R10 2.94212 -0.02577 0.01954 -0.24343 -0.22365 2.71847 R11 2.11742 -0.00167 0.00294 0.00094 0.00388 2.12130 R12 2.13814 -0.00247 0.00720 0.00018 0.00738 2.14552 R13 2.11741 -0.00168 0.00291 0.00091 0.00382 2.12124 R14 2.13812 -0.00247 0.00718 0.00019 0.00736 2.14549 A1 2.11947 -0.00006 0.00379 0.00418 0.00955 2.12902 A2 2.04367 -0.00315 -0.00600 -0.01874 -0.02316 2.02051 A3 2.11877 0.00326 0.00362 0.01682 0.01480 2.13357 A4 2.11972 0.00248 -0.00612 0.01792 0.01426 2.13398 A5 2.10702 -0.00281 0.01590 -0.01866 -0.00829 2.09872 A6 2.05128 0.00032 -0.00969 0.00420 -0.00307 2.04821 A7 2.05123 0.00032 -0.00977 0.00423 -0.00313 2.04811 A8 2.10668 -0.00276 0.01583 -0.01852 -0.00823 2.09845 A9 2.12007 0.00243 -0.00596 0.01782 0.01432 2.13438 A10 2.11945 -0.00006 0.00387 0.00419 0.00964 2.12910 A11 2.11892 0.00325 0.00357 0.01680 0.01474 2.13367 A12 2.04355 -0.00315 -0.00604 -0.01876 -0.02321 2.02034 A13 2.01487 0.00004 0.00705 0.02256 0.02471 2.03959 A14 1.92543 0.00100 -0.01303 -0.01090 -0.02291 1.90252 A15 1.83392 0.00198 -0.02182 0.01446 -0.00785 1.82607 A16 1.95164 -0.00199 0.02130 -0.02520 -0.00192 1.94972 A17 1.86798 -0.00154 0.03151 0.00876 0.04062 1.90860 A18 1.85840 0.00075 -0.02690 -0.00853 -0.03759 1.82081 A19 2.01463 0.00009 0.00695 0.02267 0.02473 2.03936 A20 1.92567 0.00098 -0.01295 -0.01103 -0.02296 1.90271 A21 1.83397 0.00196 -0.02188 0.01441 -0.00796 1.82601 A22 1.95161 -0.00200 0.02128 -0.02517 -0.00190 1.94970 A23 1.86802 -0.00154 0.03153 0.00878 0.04067 1.90869 A24 1.85838 0.00075 -0.02682 -0.00852 -0.03751 1.82087 D1 -0.26801 0.00289 0.09733 0.09199 0.18946 -0.07854 D2 2.76178 0.00285 0.09766 0.12943 0.22701 2.98879 D3 2.92939 0.00202 0.07615 0.04320 0.11883 3.04822 D4 -0.32401 0.00198 0.07648 0.08065 0.15639 -0.16763 D5 -2.77943 -0.00226 -0.09596 -0.11688 -0.21316 -2.99259 D6 -0.54614 -0.00409 -0.07211 -0.14265 -0.21582 -0.76196 D7 1.45051 -0.00173 -0.12430 -0.15006 -0.27293 1.17758 D8 0.30869 -0.00134 -0.07513 -0.06948 -0.14572 0.16297 D9 2.54198 -0.00317 -0.05128 -0.09525 -0.14838 2.39359 D10 -1.74456 -0.00081 -0.10346 -0.10266 -0.20549 -1.95005 D11 -3.03416 -0.00011 -0.00064 -0.03734 -0.03741 -3.07157 D12 -0.00045 0.00000 -0.00006 0.00021 0.00015 -0.00029 D13 -0.00012 0.00000 -0.00017 -0.00039 -0.00055 -0.00066 D14 3.03360 0.00011 0.00041 0.03717 0.03701 3.07061 D15 -2.76192 -0.00285 -0.09755 -0.12952 -0.22700 -2.98892 D16 0.32407 -0.00198 -0.07639 -0.08094 -0.15658 0.16749 D17 0.26749 -0.00288 -0.09713 -0.09144 -0.18871 0.07878 D18 -2.92970 -0.00201 -0.07597 -0.04286 -0.11829 -3.04800 D19 -0.30725 0.00135 0.07504 0.06967 0.14581 -0.16144 D20 -2.54059 0.00319 0.05115 0.09548 0.14848 -2.39210 D21 1.74605 0.00081 0.10343 0.10280 0.20560 1.95165 D22 2.78106 0.00226 0.09586 0.11688 0.21304 2.99410 D23 0.54773 0.00410 0.07197 0.14268 0.21571 0.76344 D24 -1.44882 0.00172 0.12425 0.15000 0.27283 -1.17599 D25 -0.00107 0.00000 0.00004 -0.00003 0.00001 -0.00107 D26 -2.22138 0.00035 -0.00618 0.01855 0.01271 -2.20867 D27 2.03301 0.00145 -0.00238 0.03713 0.03481 2.06782 D28 2.21914 -0.00035 0.00624 -0.01857 -0.01267 2.20647 D29 -0.00117 0.00000 0.00002 0.00001 0.00004 -0.00113 D30 -2.02996 0.00109 0.00383 0.01860 0.02214 -2.00782 D31 -2.03522 -0.00144 0.00235 -0.03719 -0.03490 -2.07012 D32 2.02766 -0.00109 -0.00387 -0.01861 -0.02220 2.00546 D33 -0.00114 0.00000 -0.00007 -0.00003 -0.00010 -0.00123 Item Value Threshold Converged? Maximum Force 0.025770 0.000450 NO RMS Force 0.004328 0.000300 NO Maximum Displacement 0.476711 0.001800 NO RMS Displacement 0.106970 0.001200 NO Predicted change in Energy=-1.176992D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594018 2.848119 -0.949520 2 1 0 -2.680986 2.728090 -1.035689 3 6 0 -0.922336 2.453347 0.135695 4 1 0 -1.428965 2.054817 1.027455 5 6 0 0.511140 2.453604 0.137481 6 1 0 1.015548 2.055855 1.030754 7 6 0 1.185080 2.848370 -0.946357 8 1 0 2.272302 2.728953 -1.030085 9 6 0 0.516011 3.491766 -2.104029 10 6 0 -0.922540 3.492321 -2.105393 11 1 0 0.931999 3.059945 -3.053025 12 1 0 0.892694 4.562771 -2.093964 13 1 0 -1.337025 3.061903 -3.055640 14 1 0 -1.298505 4.563553 -2.094722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096964 0.000000 3 C 1.335925 2.130839 0.000000 4 H 2.136587 2.505477 1.100334 0.000000 5 C 2.401854 3.411940 1.433476 2.171426 0.000000 6 H 3.370312 4.287942 2.171295 2.444515 1.100258 7 C 2.779100 3.868968 2.401683 3.370296 1.335942 8 H 3.868995 4.953290 3.411848 4.288042 2.130896 9 C 2.489858 3.456203 2.857187 3.956506 2.470257 10 C 1.483887 2.195552 2.470211 3.483909 2.857421 11 H 3.293989 4.151316 3.738242 4.820244 3.274768 12 H 3.230096 4.154177 3.565863 4.628519 3.094110 13 H 2.132484 2.449053 3.275199 4.206464 3.739220 14 H 2.083633 2.530164 3.093418 4.007339 3.565028 6 7 8 9 10 6 H 0.000000 7 C 2.136771 0.000000 8 H 2.505903 1.096960 0.000000 9 C 3.483998 1.483852 2.195403 0.000000 10 C 3.956645 2.490000 3.456303 1.438552 0.000000 11 H 4.206237 2.132338 2.449133 1.122546 2.127033 12 H 4.007940 2.083666 2.529436 1.135360 2.107384 13 H 4.821344 3.294797 4.152225 2.126991 1.122510 14 H 4.627309 3.229364 4.153296 2.107435 1.135342 11 12 13 14 11 H 0.000000 12 H 1.783207 0.000000 13 H 2.269027 2.854658 0.000000 14 H 2.855579 2.191199 1.783200 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121691 1.389609 -0.068492 2 1 0 -0.095431 2.476664 -0.213242 3 6 0 -1.271329 0.717307 0.036562 4 1 0 -2.248143 1.223446 0.056370 5 6 0 -1.272130 -0.716169 0.036822 6 1 0 -2.249484 -1.221068 0.057462 7 6 0 -0.123079 -1.389490 -0.068342 8 1 0 -0.097697 -2.476626 -0.212611 9 6 0 1.198071 -0.719817 0.020635 10 6 0 1.198834 0.718734 0.021293 11 1 0 1.872721 -1.135065 -0.774680 12 1 0 1.645616 -1.096779 0.993592 13 1 0 1.874806 1.133960 -0.772860 14 1 0 1.645557 1.094420 0.995101 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3238674 5.0650403 2.6910463 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.3677253862 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000011 -0.003707 -0.000847 Ang= -0.44 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.358780436077E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0018 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 -0.006692487 0.001054360 -0.005802395 2 1 -0.002632820 0.001929954 0.000601859 3 6 -0.010203153 -0.005672520 0.009504827 4 1 -0.000918466 -0.000394734 -0.000042050 5 6 0.010119813 -0.005602142 0.009467240 6 1 0.000961793 -0.000417939 -0.000025746 7 6 0.006715689 0.001047405 -0.005735128 8 1 0.002636905 0.001920846 0.000616225 9 6 0.070238819 0.006533841 -0.000475225 10 6 -0.070219902 0.006557898 -0.000532589 11 1 0.000525366 -0.003732264 -0.002344782 12 1 0.000509300 0.000248834 -0.001436900 13 1 -0.000533425 -0.003734762 -0.002356570 14 1 -0.000507433 0.000261222 -0.001438766 ------------------------------------------------------------------- Cartesian Forces: Max 0.070238819 RMS 0.015907211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070949371 RMS 0.009271726 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.23D-03 DEPred=-1.18D-02 R= 1.90D-01 Trust test= 1.90D-01 RLast= 9.09D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00655 0.00874 0.01342 0.01488 Eigenvalues --- 0.01587 0.01747 0.03109 0.03411 0.05134 Eigenvalues --- 0.05464 0.09604 0.09842 0.10421 0.12759 Eigenvalues --- 0.15945 0.15974 0.15999 0.16159 0.21754 Eigenvalues --- 0.21787 0.21899 0.27409 0.27774 0.34034 Eigenvalues --- 0.36234 0.37154 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37299 0.42216 0.45925 0.51109 Eigenvalues --- 0.64506 RFO step: Lambda=-8.32264360D-03 EMin= 2.34205925D-03 Quartic linear search produced a step of -0.40634. Iteration 1 RMS(Cart)= 0.03692976 RMS(Int)= 0.00089817 Iteration 2 RMS(Cart)= 0.00085213 RMS(Int)= 0.00054327 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00054327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07296 0.00235 0.00067 0.00524 0.00591 2.07887 R2 2.52453 0.01433 0.00941 0.00523 0.01465 2.53918 R3 2.80414 0.00452 0.00460 -0.01242 -0.00783 2.79631 R4 2.07933 0.00053 -0.00202 0.00406 0.00204 2.08137 R5 2.70888 0.02076 0.02004 0.00181 0.02187 2.73075 R6 2.07919 0.00057 -0.00203 0.00420 0.00217 2.08136 R7 2.52456 0.01431 0.00941 0.00519 0.01461 2.53917 R8 2.07295 0.00236 0.00069 0.00524 0.00593 2.07888 R9 2.80407 0.00454 0.00460 -0.01230 -0.00771 2.79637 R10 2.71847 0.07095 0.09088 0.07671 0.16757 2.88604 R11 2.12130 0.00361 -0.00158 0.00148 -0.00010 2.12120 R12 2.14552 0.00039 -0.00300 -0.00400 -0.00700 2.13852 R13 2.12124 0.00362 -0.00155 0.00148 -0.00008 2.12116 R14 2.14549 0.00040 -0.00299 -0.00399 -0.00698 2.13851 A1 2.12902 -0.00008 -0.00388 -0.00078 -0.00486 2.12416 A2 2.02051 -0.00053 0.00941 -0.01636 -0.00715 2.01335 A3 2.13357 0.00061 -0.00601 0.01689 0.01208 2.14566 A4 2.13398 -0.00280 -0.00580 0.00058 -0.00585 2.12813 A5 2.09872 0.00399 0.00337 0.00549 0.00985 2.10858 A6 2.04821 -0.00117 0.00125 -0.00298 -0.00235 2.04587 A7 2.04811 -0.00116 0.00127 -0.00292 -0.00226 2.04585 A8 2.09845 0.00403 0.00334 0.00564 0.00999 2.10844 A9 2.13438 -0.00286 -0.00582 0.00036 -0.00609 2.12829 A10 2.12910 -0.00009 -0.00392 -0.00081 -0.00494 2.12416 A11 2.13367 0.00060 -0.00599 0.01685 0.01206 2.14573 A12 2.02034 -0.00051 0.00943 -0.01628 -0.00705 2.01328 A13 2.03959 -0.00449 -0.01004 -0.00692 -0.01616 2.02342 A14 1.90252 0.00048 0.00931 -0.00280 0.00542 1.90794 A15 1.82607 0.00250 0.00319 0.03821 0.04152 1.86758 A16 1.94972 0.00172 0.00078 -0.03160 -0.03189 1.91783 A17 1.90860 0.00052 -0.01651 -0.00069 -0.01667 1.89193 A18 1.82081 -0.00025 0.01527 0.01059 0.02546 1.84628 A19 2.03936 -0.00445 -0.01005 -0.00675 -0.01600 2.02336 A20 1.90271 0.00046 0.00933 -0.00296 0.00528 1.90799 A21 1.82601 0.00249 0.00323 0.03817 0.04152 1.86752 A22 1.94970 0.00171 0.00077 -0.03160 -0.03189 1.91781 A23 1.90869 0.00050 -0.01653 -0.00069 -0.01670 1.89199 A24 1.82087 -0.00024 0.01524 0.01061 0.02545 1.84632 D1 -0.07854 0.00013 -0.07699 0.08253 0.00573 -0.07282 D2 2.98879 0.00032 -0.09225 0.13285 0.04129 3.03008 D3 3.04822 0.00045 -0.04829 0.06165 0.01382 3.06204 D4 -0.16763 0.00064 -0.06355 0.11198 0.04938 -0.11825 D5 -2.99259 -0.00107 0.08661 -0.12897 -0.04171 -3.03429 D6 -0.76196 -0.00195 0.08770 -0.18130 -0.09359 -0.85555 D7 1.17758 -0.00086 0.11091 -0.15253 -0.04136 1.13622 D8 0.16297 -0.00137 0.05921 -0.10942 -0.04933 0.11364 D9 2.39359 -0.00225 0.06029 -0.16175 -0.10121 2.29238 D10 -1.95005 -0.00116 0.08350 -0.13297 -0.04898 -1.99903 D11 -3.07157 -0.00009 0.01520 -0.04802 -0.03353 -3.10510 D12 -0.00029 -0.00001 -0.00006 0.00007 0.00001 -0.00028 D13 -0.00066 0.00001 0.00022 0.00001 0.00023 -0.00044 D14 3.07061 0.00009 -0.01504 0.04811 0.03377 3.10438 D15 -2.98892 -0.00031 0.09224 -0.13269 -0.04113 -3.03005 D16 0.16749 -0.00064 0.06363 -0.11215 -0.04948 0.11800 D17 0.07878 -0.00014 0.07668 -0.08226 -0.00578 0.07300 D18 -3.04800 -0.00046 0.04807 -0.06173 -0.01413 -3.06213 D19 -0.16144 0.00137 -0.05925 0.10962 0.04949 -0.11195 D20 -2.39210 0.00226 -0.06034 0.16195 0.10138 -2.29072 D21 1.95165 0.00116 -0.08354 0.13312 0.04908 2.00073 D22 2.99410 0.00106 -0.08657 0.12885 0.04163 3.03573 D23 0.76344 0.00195 -0.08765 0.18119 0.09352 0.85695 D24 -1.17599 0.00086 -0.11086 0.15235 0.04122 -1.13477 D25 -0.00107 0.00000 0.00000 -0.00008 -0.00009 -0.00115 D26 -2.20867 0.00163 -0.00517 0.03919 0.03382 -2.17485 D27 2.06782 0.00064 -0.01415 0.04477 0.03053 2.09835 D28 2.20647 -0.00164 0.00515 -0.03928 -0.03394 2.17253 D29 -0.00113 0.00000 -0.00002 -0.00001 -0.00003 -0.00116 D30 -2.00782 -0.00099 -0.00900 0.00557 -0.00332 -2.01115 D31 -2.07012 -0.00064 0.01418 -0.04488 -0.03061 -2.10073 D32 2.00546 0.00099 0.00902 -0.00562 0.00330 2.00876 D33 -0.00123 0.00000 0.00004 -0.00003 0.00000 -0.00123 Item Value Threshold Converged? Maximum Force 0.070949 0.000450 NO RMS Force 0.009272 0.000300 NO Maximum Displacement 0.091983 0.001800 NO RMS Displacement 0.036651 0.001200 NO Predicted change in Energy=-7.801004D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.615195 2.865656 -0.938906 2 1 0 -2.710068 2.776765 -0.998499 3 6 0 -0.928149 2.426604 0.129113 4 1 0 -1.432950 2.020550 1.019845 5 6 0 0.516898 2.426912 0.130896 6 1 0 1.019651 2.021462 1.023053 7 6 0 1.206232 2.865991 -0.935633 8 1 0 2.301287 2.777588 -0.992653 9 6 0 0.560369 3.504124 -2.104126 10 6 0 -0.966856 3.504675 -2.105505 11 1 0 0.942816 3.027821 -3.045857 12 1 0 0.917981 4.577350 -2.134799 13 1 0 -1.347914 3.029746 -3.048465 14 1 0 -1.323702 4.578170 -2.135503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100090 0.000000 3 C 1.343674 2.137605 0.000000 4 H 2.141057 2.505316 1.101412 0.000000 5 C 2.425447 3.436749 1.445049 2.181117 0.000000 6 H 3.391808 4.309056 2.181100 2.452603 1.101406 7 C 2.821429 3.917820 2.425351 3.391747 1.343672 8 H 3.917842 5.011359 3.436686 4.309036 2.137611 9 C 2.549208 3.528061 2.892073 3.991680 2.481450 10 C 1.479745 2.189544 2.481381 3.491087 2.892160 11 H 3.317976 4.195029 3.733953 4.815475 3.261021 12 H 3.282840 4.206664 3.627561 4.692109 3.149385 13 H 2.132746 2.474232 3.261439 4.192477 3.734872 14 H 2.109388 2.541623 3.148679 4.063199 3.626608 6 7 8 9 10 6 H 0.000000 7 C 2.141143 0.000000 8 H 2.505472 1.100097 0.000000 9 C 3.491200 1.479773 2.189526 0.000000 10 C 3.991743 2.549280 3.528152 1.527226 0.000000 11 H 4.192218 2.132750 2.474613 1.122492 2.181399 12 H 4.063857 2.109464 2.541098 1.131654 2.168894 13 H 4.816561 3.318816 4.196024 2.181366 1.122469 14 H 4.690899 3.282043 4.205799 2.168936 1.131649 11 12 13 14 11 H 0.000000 12 H 1.797688 0.000000 13 H 2.290733 2.892083 0.000000 14 H 2.892997 2.241683 1.797695 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123847 1.410778 -0.047594 2 1 0 -0.109603 2.505714 -0.153009 3 6 0 -1.276030 0.723193 0.024250 4 1 0 -2.254867 1.227555 0.048878 5 6 0 -1.276871 -0.721856 0.024533 6 1 0 -2.256286 -1.225048 0.049788 7 6 0 -0.125416 -1.410650 -0.047371 8 1 0 -0.112321 -2.505644 -0.152395 9 6 0 1.204202 -0.764243 0.015860 10 6 0 1.205020 0.762983 0.016570 11 1 0 1.842986 -1.145962 -0.824518 12 1 0 1.701276 -1.122148 0.967418 13 1 0 1.845176 1.144769 -0.822702 14 1 0 1.701293 1.119534 0.969048 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1290633 5.0243443 2.6273693 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5643039137 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002580 0.000027 Ang= 0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.289926402712E-01 A.U. after 11 cycles NFock= 10 Conv=0.72D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001891811 -0.001006585 0.001726220 2 1 -0.000587093 0.001424764 0.001113561 3 6 -0.003660911 -0.000327758 -0.000201279 4 1 0.000015048 -0.000444457 -0.001216355 5 6 0.003632715 -0.000299797 -0.000207645 6 1 -0.000003672 -0.000447157 -0.001223211 7 6 -0.001886501 -0.001005450 0.001702261 8 1 0.000580900 0.001426611 0.001116354 9 6 -0.003093928 0.004376389 -0.000939528 10 6 0.003115253 0.004370724 -0.000927745 11 1 -0.000886029 -0.001669290 -0.000211937 12 1 -0.001014521 -0.002367492 -0.000251660 13 1 0.000883393 -0.001668989 -0.000224736 14 1 0.001013534 -0.002361513 -0.000254300 ------------------------------------------------------------------- Cartesian Forces: Max 0.004376389 RMS 0.001775509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004761822 RMS 0.001013825 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.89D-03 DEPred=-7.80D-03 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 4.0363D+00 9.8453D-01 Trust test= 8.83D-01 RLast= 3.28D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00656 0.00874 0.01332 0.01478 Eigenvalues --- 0.01581 0.01739 0.03274 0.03534 0.05268 Eigenvalues --- 0.05547 0.09598 0.09708 0.10040 0.12565 Eigenvalues --- 0.15983 0.15985 0.16000 0.16177 0.21672 Eigenvalues --- 0.21896 0.21954 0.27410 0.27830 0.33933 Eigenvalues --- 0.36319 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37310 0.42515 0.48350 0.51306 Eigenvalues --- 0.65418 RFO step: Lambda=-1.53710704D-03 EMin= 2.33565711D-03 Quartic linear search produced a step of 0.01834. Iteration 1 RMS(Cart)= 0.04864875 RMS(Int)= 0.00132219 Iteration 2 RMS(Cart)= 0.00166230 RMS(Int)= 0.00031176 Iteration 3 RMS(Cart)= 0.00000116 RMS(Int)= 0.00031176 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031176 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07887 0.00041 0.00011 0.00164 0.00175 2.08062 R2 2.53918 -0.00168 0.00027 -0.00474 -0.00450 2.53468 R3 2.79631 0.00137 -0.00014 0.00200 0.00188 2.79819 R4 2.08137 -0.00083 0.00004 -0.00114 -0.00110 2.08026 R5 2.73075 0.00209 0.00040 0.00296 0.00331 2.73406 R6 2.08136 -0.00083 0.00004 -0.00113 -0.00109 2.08026 R7 2.53917 -0.00167 0.00027 -0.00474 -0.00450 2.53468 R8 2.07888 0.00041 0.00011 0.00163 0.00174 2.08062 R9 2.79637 0.00135 -0.00014 0.00191 0.00179 2.79816 R10 2.88604 -0.00476 0.00307 -0.01026 -0.00713 2.87890 R11 2.12120 0.00058 0.00000 0.00345 0.00345 2.12466 R12 2.13852 -0.00256 -0.00013 -0.00527 -0.00540 2.13312 R13 2.12116 0.00060 0.00000 0.00348 0.00348 2.12464 R14 2.13851 -0.00255 -0.00013 -0.00526 -0.00538 2.13312 A1 2.12416 -0.00081 -0.00009 -0.00310 -0.00276 2.12140 A2 2.01335 -0.00001 -0.00013 -0.00500 -0.00470 2.00865 A3 2.14566 0.00082 0.00022 0.00809 0.00747 2.15312 A4 2.12813 -0.00005 -0.00011 -0.00048 -0.00029 2.12784 A5 2.10858 -0.00083 0.00018 -0.00086 -0.00176 2.10682 A6 2.04587 0.00088 -0.00004 0.00238 0.00264 2.04851 A7 2.04585 0.00087 -0.00004 0.00238 0.00264 2.04849 A8 2.10844 -0.00080 0.00018 -0.00073 -0.00163 2.10681 A9 2.12829 -0.00007 -0.00011 -0.00061 -0.00042 2.12787 A10 2.12416 -0.00081 -0.00009 -0.00309 -0.00275 2.12141 A11 2.14573 0.00082 0.00022 0.00806 0.00743 2.15316 A12 2.01328 -0.00001 -0.00013 -0.00497 -0.00468 2.00860 A13 2.02342 0.00007 -0.00030 0.00060 -0.00066 2.02277 A14 1.90794 -0.00022 0.00010 -0.01361 -0.01341 1.89453 A15 1.86758 0.00057 0.00076 0.01245 0.01339 1.88097 A16 1.91783 -0.00033 -0.00059 -0.01368 -0.01415 1.90368 A17 1.89193 -0.00055 -0.00031 0.01027 0.01011 1.90204 A18 1.84628 0.00054 0.00047 0.00568 0.00615 1.85242 A19 2.02336 0.00008 -0.00029 0.00066 -0.00059 2.02277 A20 1.90799 -0.00022 0.00010 -0.01359 -0.01339 1.89460 A21 1.86752 0.00056 0.00076 0.01244 0.01339 1.88091 A22 1.91781 -0.00034 -0.00059 -0.01370 -0.01417 1.90364 A23 1.89199 -0.00055 -0.00031 0.01023 0.01007 1.90206 A24 1.84632 0.00054 0.00047 0.00565 0.00612 1.85244 D1 -0.07282 0.00069 0.00011 0.05027 0.05038 -0.02244 D2 3.03008 0.00064 0.00076 0.08330 0.08403 3.11411 D3 3.06204 0.00085 0.00025 0.05033 0.05059 3.11263 D4 -0.11825 0.00080 0.00091 0.08336 0.08424 -0.03401 D5 -3.03429 -0.00055 -0.00077 -0.07929 -0.08008 -3.11438 D6 -0.85555 -0.00113 -0.00172 -0.10865 -0.11039 -0.96594 D7 1.13622 -0.00032 -0.00076 -0.10225 -0.10299 1.03323 D8 0.11364 -0.00071 -0.00090 -0.07935 -0.08029 0.03335 D9 2.29238 -0.00128 -0.00186 -0.10871 -0.11060 2.18179 D10 -1.99903 -0.00047 -0.00090 -0.10231 -0.10319 -2.10222 D11 -3.10510 0.00007 -0.00062 -0.03132 -0.03196 -3.13706 D12 -0.00028 0.00000 0.00000 -0.00013 -0.00013 -0.00041 D13 -0.00044 0.00000 0.00000 0.00014 0.00015 -0.00029 D14 3.10438 -0.00007 0.00062 0.03134 0.03197 3.13636 D15 -3.03005 -0.00064 -0.00075 -0.08314 -0.08387 -3.11392 D16 0.11800 -0.00080 -0.00091 -0.08323 -0.08411 0.03389 D17 0.07300 -0.00069 -0.00011 -0.05039 -0.05050 0.02250 D18 -3.06213 -0.00085 -0.00026 -0.05047 -0.05075 -3.11287 D19 -0.11195 0.00071 0.00091 0.07947 0.08041 -0.03154 D20 -2.29072 0.00128 0.00186 0.10886 0.11075 -2.17997 D21 2.00073 0.00047 0.00090 0.10244 0.10332 2.10405 D22 3.03573 0.00055 0.00076 0.07939 0.08017 3.11590 D23 0.85695 0.00113 0.00172 0.10877 0.11052 0.96747 D24 -1.13477 0.00032 0.00076 0.10235 0.10308 -1.03169 D25 -0.00115 0.00000 0.00000 -0.00011 -0.00011 -0.00126 D26 -2.17485 0.00052 0.00062 0.02929 0.02990 -2.14495 D27 2.09835 0.00037 0.00056 0.02424 0.02474 2.12309 D28 2.17253 -0.00052 -0.00062 -0.02956 -0.03017 2.14236 D29 -0.00116 0.00000 0.00000 -0.00016 -0.00016 -0.00132 D30 -2.01115 -0.00015 -0.00006 -0.00522 -0.00533 -2.01648 D31 -2.10073 -0.00036 -0.00056 -0.02444 -0.02494 -2.12567 D32 2.00876 0.00015 0.00006 0.00496 0.00507 2.01383 D33 -0.00123 0.00000 0.00000 -0.00010 -0.00010 -0.00133 Item Value Threshold Converged? Maximum Force 0.004762 0.000450 NO RMS Force 0.001014 0.000300 NO Maximum Displacement 0.191318 0.001800 NO RMS Displacement 0.048571 0.001200 NO Predicted change in Energy=-8.408875D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612933 2.894436 -0.923550 2 1 0 -2.713489 2.877910 -0.950713 3 6 0 -0.929037 2.394487 0.116356 4 1 0 -1.436099 1.966090 0.994529 5 6 0 0.517763 2.394919 0.118139 6 1 0 1.022896 1.967079 0.997694 7 6 0 1.203907 2.894853 -0.920291 8 1 0 2.304533 2.878829 -0.944838 9 6 0 0.558500 3.509381 -2.102806 10 6 0 -0.964949 3.509964 -2.104154 11 1 0 0.926509 2.982483 -3.025326 12 1 0 0.926082 4.573728 -2.181735 13 1 0 -1.331679 2.984565 -3.028024 14 1 0 -1.331602 4.574691 -2.182321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101016 0.000000 3 C 1.341293 2.134620 0.000000 4 H 2.138252 2.499421 1.100829 0.000000 5 C 2.423736 3.437545 1.446801 2.183925 0.000000 6 H 3.390982 4.311203 2.183913 2.458997 1.100829 7 C 2.816841 3.917551 2.423727 3.390984 1.341292 8 H 3.917554 5.018026 3.437542 4.311214 2.134628 9 C 2.546355 3.525903 2.894898 3.994203 2.485212 10 C 1.480738 2.187993 2.485205 3.493905 2.894883 11 H 3.297571 4.191007 3.695802 4.772232 3.223922 12 H 3.293880 4.199725 3.670392 4.740076 3.194268 13 H 2.125098 2.497198 3.224506 4.150799 3.696818 14 H 2.118233 2.511083 3.193630 4.111946 3.669288 6 7 8 9 10 6 H 0.000000 7 C 2.138270 0.000000 8 H 2.499462 1.101016 0.000000 9 C 3.493917 1.480721 2.187948 0.000000 10 C 3.994181 2.546336 3.525884 1.523450 0.000000 11 H 4.150304 2.125041 2.497624 1.124319 2.168964 12 H 4.112512 2.118265 2.510523 1.128796 2.171085 13 H 4.773438 3.298451 4.192002 2.168926 1.124309 14 H 4.738755 3.292929 4.198665 2.171105 1.128800 11 12 13 14 11 H 0.000000 12 H 1.801030 0.000000 13 H 2.258190 2.887755 0.000000 14 H 2.888745 2.257684 1.801032 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125691 1.408402 -0.014131 2 1 0 -0.110114 2.508993 -0.040471 3 6 0 -1.278565 0.723163 0.005787 4 1 0 -2.256174 1.229090 0.017681 5 6 0 -1.278292 -0.723638 0.006154 6 1 0 -2.255717 -1.229907 0.018591 7 6 0 -0.125161 -1.408439 -0.013893 8 1 0 -0.109154 -2.509032 -0.039858 9 6 0 1.206631 -0.761504 0.004498 10 6 0 1.206338 0.761946 0.005278 11 1 0 1.794695 -1.128331 -0.880778 12 1 0 1.755560 -1.128971 0.919827 13 1 0 1.795433 1.129858 -0.878848 14 1 0 1.753909 1.128712 0.921705 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1440412 5.0171062 2.6264599 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5874814684 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000004 -0.002914 -0.000363 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280557012831E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000815453 0.000452804 -0.000573333 2 1 -0.000142018 0.000193557 0.000474573 3 6 -0.000898714 -0.000494025 0.001411598 4 1 0.000089247 -0.000212699 -0.000659974 5 6 0.000891463 -0.000505482 0.001408154 6 1 -0.000085068 -0.000208968 -0.000660147 7 6 0.000826390 0.000445054 -0.000563563 8 1 0.000142558 0.000195726 0.000480241 9 6 -0.001257355 0.002246173 -0.000737384 10 6 0.001254051 0.002241001 -0.000724297 11 1 0.000097996 -0.000611728 -0.000065882 12 1 -0.000814439 -0.001565426 0.000138656 13 1 -0.000099363 -0.000610247 -0.000069390 14 1 0.000810705 -0.001565739 0.000140747 ------------------------------------------------------------------- Cartesian Forces: Max 0.002246173 RMS 0.000863942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001750957 RMS 0.000486928 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 DE= -9.37D-04 DEPred=-8.41D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 4.0363D+00 1.2098D+00 Trust test= 1.11D+00 RLast= 4.03D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00619 0.00874 0.01318 0.01471 Eigenvalues --- 0.01581 0.01657 0.03299 0.03576 0.05270 Eigenvalues --- 0.05475 0.09594 0.09776 0.09928 0.12491 Eigenvalues --- 0.15991 0.16000 0.16000 0.16126 0.21710 Eigenvalues --- 0.21986 0.21995 0.27396 0.27859 0.33880 Eigenvalues --- 0.36336 0.36503 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37301 0.42171 0.47055 0.51352 Eigenvalues --- 0.66260 RFO step: Lambda=-5.79110262D-05 EMin= 2.32918471D-03 Quartic linear search produced a step of 0.34641. Iteration 1 RMS(Cart)= 0.01865203 RMS(Int)= 0.00022867 Iteration 2 RMS(Cart)= 0.00022492 RMS(Int)= 0.00015665 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00015665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08062 0.00013 0.00061 0.00005 0.00066 2.08128 R2 2.53468 0.00102 -0.00156 0.00302 0.00145 2.53613 R3 2.79819 0.00082 0.00065 0.00063 0.00129 2.79948 R4 2.08026 -0.00048 -0.00038 -0.00110 -0.00148 2.07879 R5 2.73406 0.00115 0.00115 0.00071 0.00183 2.73588 R6 2.08026 -0.00049 -0.00038 -0.00109 -0.00147 2.07879 R7 2.53468 0.00102 -0.00156 0.00302 0.00144 2.53612 R8 2.08062 0.00013 0.00060 0.00006 0.00066 2.08128 R9 2.79816 0.00083 0.00062 0.00073 0.00136 2.79952 R10 2.87890 -0.00135 -0.00247 -0.00087 -0.00331 2.87559 R11 2.12466 0.00037 0.00120 0.00090 0.00210 2.12675 R12 2.13312 -0.00175 -0.00187 -0.00425 -0.00612 2.12700 R13 2.12464 0.00037 0.00120 0.00090 0.00210 2.12674 R14 2.13312 -0.00175 -0.00187 -0.00425 -0.00611 2.12701 A1 2.12140 -0.00034 -0.00096 -0.00144 -0.00219 2.11921 A2 2.00865 0.00037 -0.00163 0.00230 0.00088 2.00953 A3 2.15312 -0.00003 0.00259 -0.00083 0.00132 2.15445 A4 2.12784 -0.00002 -0.00010 -0.00015 -0.00007 2.12777 A5 2.10682 -0.00028 -0.00061 0.00009 -0.00104 2.10578 A6 2.04851 0.00030 0.00092 0.00002 0.00112 2.04963 A7 2.04849 0.00030 0.00092 0.00005 0.00115 2.04964 A8 2.10681 -0.00028 -0.00056 0.00007 -0.00102 2.10579 A9 2.12787 -0.00002 -0.00014 -0.00015 -0.00012 2.12776 A10 2.12141 -0.00034 -0.00095 -0.00146 -0.00220 2.11920 A11 2.15316 -0.00003 0.00257 -0.00085 0.00128 2.15444 A12 2.00860 0.00037 -0.00162 0.00235 0.00093 2.00954 A13 2.02277 0.00032 -0.00023 0.00088 0.00018 2.02295 A14 1.89453 -0.00039 -0.00465 -0.00353 -0.00811 1.88642 A15 1.88097 0.00015 0.00464 -0.00034 0.00440 1.88538 A16 1.90368 0.00012 -0.00490 0.00320 -0.00164 1.90203 A17 1.90204 -0.00042 0.00350 -0.00186 0.00172 1.90376 A18 1.85242 0.00023 0.00213 0.00170 0.00383 1.85626 A19 2.02277 0.00032 -0.00020 0.00087 0.00019 2.02297 A20 1.89460 -0.00039 -0.00464 -0.00353 -0.00810 1.88649 A21 1.88091 0.00015 0.00464 -0.00037 0.00437 1.88528 A22 1.90364 0.00011 -0.00491 0.00321 -0.00164 1.90200 A23 1.90206 -0.00042 0.00349 -0.00182 0.00174 1.90380 A24 1.85244 0.00023 0.00212 0.00171 0.00383 1.85626 D1 -0.02244 0.00029 0.01745 0.00624 0.02370 0.00126 D2 3.11411 0.00018 0.02911 -0.00343 0.02566 3.13977 D3 3.11263 0.00046 0.01753 0.01381 0.03133 -3.13922 D4 -0.03401 0.00035 0.02918 0.00414 0.03329 -0.00071 D5 -3.11438 -0.00017 -0.02774 0.00320 -0.02456 -3.13893 D6 -0.96594 -0.00010 -0.03824 0.00525 -0.03300 -0.99894 D7 1.03323 0.00004 -0.03568 0.00527 -0.03039 1.00284 D8 0.03335 -0.00032 -0.02781 -0.00391 -0.03174 0.00161 D9 2.18179 -0.00025 -0.03831 -0.00186 -0.04018 2.14160 D10 -2.10222 -0.00011 -0.03575 -0.00184 -0.03758 -2.13980 D11 -3.13706 0.00010 -0.01107 0.00889 -0.00218 -3.13924 D12 -0.00041 0.00000 -0.00005 0.00009 0.00005 -0.00037 D13 -0.00029 0.00000 0.00005 -0.00035 -0.00030 -0.00059 D14 3.13636 -0.00010 0.01108 -0.00915 0.00192 3.13828 D15 -3.11392 -0.00019 -0.02905 0.00308 -0.02595 -3.13987 D16 0.03389 -0.00035 -0.02914 -0.00436 -0.03347 0.00042 D17 0.02250 -0.00029 -0.01749 -0.00613 -0.02362 -0.00112 D18 -3.11287 -0.00045 -0.01758 -0.01357 -0.03114 3.13917 D19 -0.03154 0.00032 0.02785 0.00419 0.03207 0.00052 D20 -2.17997 0.00025 0.03837 0.00214 0.04052 -2.13945 D21 2.10405 0.00011 0.03579 0.00211 0.03789 2.14194 D22 3.11590 0.00017 0.02777 -0.00280 0.02499 3.14089 D23 0.96747 0.00010 0.03828 -0.00485 0.03344 1.00092 D24 -1.03169 -0.00004 0.03571 -0.00488 0.03082 -1.00087 D25 -0.00126 0.00000 -0.00004 -0.00015 -0.00018 -0.00145 D26 -2.14495 0.00020 0.01036 0.00134 0.01170 -2.13324 D27 2.12309 0.00009 0.00857 -0.00145 0.00709 2.13017 D28 2.14236 -0.00020 -0.01045 -0.00163 -0.01209 2.13027 D29 -0.00132 0.00000 -0.00006 -0.00015 -0.00020 -0.00153 D30 -2.01648 -0.00010 -0.00185 -0.00293 -0.00482 -2.02129 D31 -2.12567 -0.00009 -0.00864 0.00113 -0.00748 -2.13315 D32 2.01383 0.00010 0.00176 0.00261 0.00441 2.01824 D33 -0.00133 0.00000 -0.00003 -0.00017 -0.00021 -0.00153 Item Value Threshold Converged? Maximum Force 0.001751 0.000450 NO RMS Force 0.000487 0.000300 NO Maximum Displacement 0.067817 0.001800 NO RMS Displacement 0.018648 0.001200 NO Predicted change in Energy=-9.570779D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.612613 2.908736 -0.917298 2 1 0 -2.713861 2.913585 -0.932621 3 6 0 -0.929516 2.386474 0.113113 4 1 0 -1.437302 1.941953 0.981823 5 6 0 0.518251 2.386888 0.114894 6 1 0 1.024157 1.943174 0.985116 7 6 0 1.203591 2.909161 -0.914014 8 1 0 2.304873 2.914716 -0.926573 9 6 0 0.557623 3.512022 -2.103113 10 6 0 -0.964072 3.512713 -2.104402 11 1 0 0.924153 2.964082 -3.015259 12 1 0 0.926071 4.571125 -2.200206 13 1 0 -1.329513 2.966496 -3.018006 14 1 0 -1.331443 4.572289 -2.200494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101366 0.000000 3 C 1.342060 2.134313 0.000000 4 H 2.138238 2.497753 1.100046 0.000000 5 C 2.424526 3.438204 1.447768 2.184884 0.000000 6 H 3.391761 4.311867 2.184890 2.461462 1.100050 7 C 2.816205 3.917498 2.424528 3.391755 1.342056 8 H 3.917501 5.018738 3.438206 4.311857 2.134309 9 C 2.545591 3.525732 2.896567 3.995206 2.487375 10 C 1.481421 2.189471 2.487364 3.495142 2.896556 11 H 3.292367 4.192263 3.681906 4.753722 3.208702 12 H 3.294588 4.195630 3.683388 4.756405 3.208878 13 H 2.120485 2.503607 3.209412 4.130368 3.683102 14 H 2.119683 2.503972 3.208132 4.130013 3.682169 6 7 8 9 10 6 H 0.000000 7 C 2.138229 0.000000 8 H 2.497735 1.101368 0.000000 9 C 3.495153 1.481442 2.189498 0.000000 10 C 3.995201 2.545596 3.525746 1.521696 0.000000 11 H 4.129801 2.120455 2.504283 1.125429 2.167037 12 H 4.130620 2.119771 2.503383 1.125558 2.168423 13 H 4.755201 3.293430 4.193511 2.167005 1.125421 14 H 4.754914 3.293542 4.194427 2.168460 1.125565 11 12 13 14 11 H 0.000000 12 H 1.801917 0.000000 13 H 2.253669 2.886398 0.000000 14 H 2.887539 2.257514 1.801916 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.124900 1.408105 -0.000130 2 1 0 -0.110063 2.509369 -0.002114 3 6 0 -1.279472 0.723936 0.000357 4 1 0 -2.255774 1.230817 -0.002369 5 6 0 -1.279529 -0.723832 0.000703 6 1 0 -2.255873 -1.230644 -0.001200 7 6 0 -0.125020 -1.408100 0.000121 8 1 0 -0.110286 -2.509369 -0.001244 9 6 0 1.207569 -0.760895 -0.000375 10 6 0 1.207619 0.760800 0.000531 11 1 0 1.773110 -1.126383 -0.902136 12 1 0 1.774016 -1.129334 0.899777 13 1 0 1.774560 1.127284 -0.899936 14 1 0 1.772704 1.128179 0.901979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1463752 5.0121479 2.6255211 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5848356759 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000004 -0.001132 0.000113 Ang= -0.13 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279600877921E-01 A.U. after 11 cycles NFock= 10 Conv=0.29D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000422633 -0.000176988 0.000126296 2 1 0.000118578 -0.000037875 0.000171282 3 6 -0.000202674 -0.000102186 -0.000134751 4 1 -0.000043611 0.000141209 -0.000036078 5 6 0.000202892 -0.000082987 -0.000118525 6 1 0.000041757 0.000135142 -0.000040329 7 6 0.000419746 -0.000163733 0.000112177 8 1 -0.000121420 -0.000040863 0.000167470 9 6 -0.000220893 0.000212471 -0.000105003 10 6 0.000226665 0.000220536 -0.000114735 11 1 0.000057373 -0.000033425 0.000008223 12 1 -0.000144004 -0.000021407 -0.000020754 13 1 -0.000055961 -0.000031094 0.000004865 14 1 0.000144185 -0.000018800 -0.000020139 ------------------------------------------------------------------- Cartesian Forces: Max 0.000422633 RMS 0.000152537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000293364 RMS 0.000100201 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -9.56D-05 DEPred=-9.57D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 4.0363D+00 4.3331D-01 Trust test= 9.99D-01 RLast= 1.44D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00591 0.00874 0.01313 0.01469 Eigenvalues --- 0.01580 0.01805 0.03306 0.03586 0.05271 Eigenvalues --- 0.05459 0.09590 0.09780 0.09918 0.12320 Eigenvalues --- 0.15890 0.16000 0.16000 0.16074 0.21776 Eigenvalues --- 0.21999 0.22000 0.27416 0.27862 0.33730 Eigenvalues --- 0.36019 0.36524 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37305 0.41794 0.47142 0.51354 Eigenvalues --- 0.66209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-1.69335024D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00185 -0.00185 Iteration 1 RMS(Cart)= 0.00151565 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000353 RMS(Int)= 0.00000154 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08128 -0.00012 0.00000 -0.00034 -0.00034 2.08094 R2 2.53613 -0.00013 0.00000 -0.00027 -0.00026 2.53586 R3 2.79948 0.00029 0.00000 0.00093 0.00093 2.80041 R4 2.07879 -0.00007 0.00000 -0.00026 -0.00027 2.07852 R5 2.73588 0.00028 0.00000 0.00073 0.00074 2.73662 R6 2.07879 -0.00007 0.00000 -0.00027 -0.00027 2.07852 R7 2.53612 -0.00013 0.00000 -0.00026 -0.00025 2.53586 R8 2.08128 -0.00012 0.00000 -0.00034 -0.00034 2.08094 R9 2.79952 0.00028 0.00000 0.00087 0.00087 2.80039 R10 2.87559 -0.00004 -0.00001 -0.00029 -0.00030 2.87529 R11 2.12675 0.00003 0.00000 0.00014 0.00014 2.12689 R12 2.12700 -0.00007 -0.00001 -0.00031 -0.00032 2.12668 R13 2.12674 0.00003 0.00000 0.00014 0.00014 2.12688 R14 2.12701 -0.00006 -0.00001 -0.00030 -0.00032 2.12669 A1 2.11921 -0.00010 0.00000 -0.00079 -0.00080 2.11841 A2 2.00953 0.00025 0.00000 0.00154 0.00154 2.01106 A3 2.15445 -0.00016 0.00000 -0.00074 -0.00074 2.15371 A4 2.12777 -0.00013 0.00000 -0.00073 -0.00073 2.12704 A5 2.10578 0.00009 0.00000 0.00040 0.00040 2.10617 A6 2.04963 0.00004 0.00000 0.00034 0.00034 2.04997 A7 2.04964 0.00004 0.00000 0.00033 0.00033 2.04997 A8 2.10579 0.00009 0.00000 0.00040 0.00040 2.10618 A9 2.12776 -0.00013 0.00000 -0.00072 -0.00072 2.12703 A10 2.11920 -0.00010 0.00000 -0.00078 -0.00079 2.11842 A11 2.15444 -0.00016 0.00000 -0.00074 -0.00073 2.15371 A12 2.00954 0.00025 0.00000 0.00152 0.00152 2.01106 A13 2.02295 0.00007 0.00000 0.00035 0.00035 2.02330 A14 1.88642 -0.00008 -0.00001 -0.00062 -0.00063 1.88579 A15 1.88538 0.00008 0.00001 0.00045 0.00046 1.88584 A16 1.90203 0.00005 0.00000 0.00068 0.00067 1.90271 A17 1.90376 -0.00015 0.00000 -0.00123 -0.00123 1.90253 A18 1.85626 0.00003 0.00001 0.00040 0.00040 1.85666 A19 2.02297 0.00006 0.00000 0.00033 0.00033 2.02330 A20 1.88649 -0.00008 -0.00001 -0.00059 -0.00061 1.88588 A21 1.88528 0.00008 0.00001 0.00047 0.00047 1.88575 A22 1.90200 0.00005 0.00000 0.00066 0.00066 1.90266 A23 1.90380 -0.00015 0.00000 -0.00124 -0.00123 1.90257 A24 1.85626 0.00003 0.00001 0.00039 0.00040 1.85666 D1 0.00126 -0.00003 0.00004 -0.00120 -0.00116 0.00010 D2 3.13977 0.00007 0.00005 0.00426 0.00431 -3.13911 D3 -3.13922 -0.00007 0.00006 -0.00471 -0.00465 3.13931 D4 -0.00071 0.00003 0.00006 0.00075 0.00081 0.00010 D5 -3.13893 -0.00006 -0.00005 -0.00380 -0.00385 3.14040 D6 -0.99894 -0.00001 -0.00006 -0.00317 -0.00323 -1.00217 D7 1.00284 0.00002 -0.00006 -0.00278 -0.00283 1.00001 D8 0.00161 -0.00002 -0.00006 -0.00049 -0.00055 0.00106 D9 2.14160 0.00003 -0.00007 0.00014 0.00006 2.14167 D10 -2.13980 0.00006 -0.00007 0.00053 0.00046 -2.13934 D11 -3.13924 -0.00009 0.00000 -0.00496 -0.00496 3.13899 D12 -0.00037 0.00000 0.00000 -0.00021 -0.00021 -0.00057 D13 -0.00059 0.00000 0.00000 0.00027 0.00027 -0.00033 D14 3.13828 0.00009 0.00000 0.00502 0.00502 -3.13989 D15 -3.13987 -0.00006 -0.00005 -0.00387 -0.00391 3.13940 D16 0.00042 -0.00002 -0.00006 -0.00058 -0.00064 -0.00022 D17 -0.00112 0.00003 -0.00004 0.00110 0.00106 -0.00007 D18 3.13917 0.00007 -0.00006 0.00438 0.00433 -3.13969 D19 0.00052 0.00002 0.00006 0.00078 0.00084 0.00136 D20 -2.13945 -0.00003 0.00007 0.00014 0.00021 -2.13924 D21 2.14194 -0.00006 0.00007 -0.00024 -0.00017 2.14177 D22 3.14089 0.00006 0.00005 0.00388 0.00393 -3.13837 D23 1.00092 0.00001 0.00006 0.00323 0.00330 1.00421 D24 -1.00087 -0.00002 0.00006 0.00285 0.00291 -0.99796 D25 -0.00145 0.00000 0.00000 -0.00025 -0.00025 -0.00170 D26 -2.13324 0.00001 0.00002 -0.00022 -0.00020 -2.13344 D27 2.13017 0.00004 0.00001 -0.00037 -0.00036 2.12981 D28 2.13027 -0.00002 -0.00002 -0.00028 -0.00031 2.12997 D29 -0.00153 0.00000 0.00000 -0.00026 -0.00026 -0.00178 D30 -2.02129 0.00002 -0.00001 -0.00041 -0.00042 -2.02171 D31 -2.13315 -0.00004 -0.00001 -0.00012 -0.00013 -2.13328 D32 2.01824 -0.00002 0.00001 -0.00009 -0.00008 2.01815 D33 -0.00153 0.00000 0.00000 -0.00024 -0.00024 -0.00177 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.004666 0.001800 NO RMS Displacement 0.001516 0.001200 NO Predicted change in Energy=-2.830554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613201 2.907637 -0.917798 2 1 0 -2.714292 2.915368 -0.930175 3 6 0 -0.929710 2.384354 0.111651 4 1 0 -1.437757 1.943361 0.981826 5 6 0 0.518446 2.384961 0.113524 6 1 0 1.024608 1.944676 0.985155 7 6 0 1.204169 2.908225 -0.914452 8 1 0 2.305281 2.916628 -0.924103 9 6 0 0.557544 3.511620 -2.103498 10 6 0 -0.963992 3.512393 -2.104757 11 1 0 0.924767 2.964019 -3.015659 12 1 0 0.924680 4.571041 -2.200129 13 1 0 -1.330201 2.966783 -3.018510 14 1 0 -1.329942 4.572349 -2.200115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101188 0.000000 3 C 1.341920 2.133567 0.000000 4 H 2.137564 2.496014 1.099905 0.000000 5 C 2.425022 3.438202 1.448158 2.185335 0.000000 6 H 3.392132 4.311624 2.185334 2.462368 1.099905 7 C 2.817372 3.918499 2.425029 3.392138 1.341922 8 H 3.918497 5.019577 3.438207 4.311629 2.133569 9 C 2.546137 3.526630 2.896471 3.994983 2.487182 10 C 1.481915 2.190806 2.487189 3.494754 2.896462 11 H 3.293247 4.194563 3.681734 4.754276 3.208144 12 H 3.294257 4.194777 3.683028 4.755066 3.208888 13 H 2.120513 2.505892 3.208976 4.130575 3.683157 14 H 2.120340 2.504947 3.208079 4.128917 3.681594 6 7 8 9 10 6 H 0.000000 7 C 2.137562 0.000000 8 H 2.496013 1.101186 0.000000 9 C 3.494744 1.481904 2.190792 0.000000 10 C 3.994974 2.546127 3.526616 1.521537 0.000000 11 H 4.129835 2.120436 2.506525 1.125503 2.167456 12 H 4.129626 2.120386 2.504273 1.125388 2.167236 13 H 4.755960 3.294468 4.195924 2.167412 1.125497 14 H 4.753369 3.293016 4.193383 2.167276 1.125398 11 12 13 14 11 H 0.000000 12 H 1.802113 0.000000 13 H 2.254971 2.885806 0.000000 14 H 2.887135 2.254622 1.802113 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125238 1.408676 -0.000310 2 1 0 -0.111864 2.509781 0.001646 3 6 0 -1.279328 0.723967 -0.000698 4 1 0 -2.255403 1.230983 0.000822 5 6 0 -1.279194 -0.724190 -0.000192 6 1 0 -2.255176 -1.231384 0.002000 7 6 0 -0.124981 -1.408695 0.000011 8 1 0 -0.111407 -2.509795 0.002455 9 6 0 1.207721 -0.760663 -0.000531 10 6 0 1.207587 0.760873 0.000516 11 1 0 1.773088 -1.126739 -0.902255 12 1 0 1.774331 -1.127751 0.899856 13 1 0 1.774502 1.128230 -0.899706 14 1 0 1.772532 1.126869 0.902406 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1439199 5.0128181 2.6250853 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5804240366 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000003 -0.000064 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279586362340E-01 A.U. after 9 cycles NFock= 8 Conv=0.55D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054699 0.000209559 -0.000113651 2 1 0.000041460 -0.000072067 -0.000030758 3 6 0.000243152 0.000069534 0.000059449 4 1 -0.000010857 -0.000089263 -0.000001695 5 6 -0.000240842 0.000044136 0.000047092 6 1 0.000010791 -0.000082233 0.000001856 7 6 0.000056053 0.000202069 -0.000106864 8 1 -0.000040131 -0.000067070 -0.000027059 9 6 0.000083541 -0.000149028 0.000063634 10 6 -0.000087954 -0.000154341 0.000065827 11 1 -0.000015570 0.000016869 0.000025691 12 1 0.000021045 0.000026576 -0.000007025 13 1 0.000016123 0.000020004 0.000025934 14 1 -0.000022113 0.000025254 -0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243152 RMS 0.000091095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176222 RMS 0.000042265 Search for a local minimum. Step number 11 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.45D-06 DEPred=-2.83D-06 R= 5.13D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 4.0363D+00 4.3994D-02 Trust test= 5.13D-01 RLast= 1.47D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00623 0.00873 0.01349 0.01469 Eigenvalues --- 0.01580 0.02581 0.03306 0.03585 0.05272 Eigenvalues --- 0.05473 0.09542 0.09782 0.09920 0.11870 Eigenvalues --- 0.15122 0.16000 0.16000 0.16059 0.20973 Eigenvalues --- 0.22000 0.22000 0.27408 0.27864 0.33659 Eigenvalues --- 0.36245 0.36676 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37354 0.44308 0.47220 0.51357 Eigenvalues --- 0.66136 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-3.34422100D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.67237 0.33206 -0.00443 Iteration 1 RMS(Cart)= 0.00070291 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08094 -0.00004 0.00011 -0.00021 -0.00010 2.08084 R2 2.53586 0.00008 0.00009 -0.00003 0.00006 2.53593 R3 2.80041 -0.00014 -0.00030 0.00000 -0.00030 2.80011 R4 2.07852 0.00004 0.00008 0.00000 0.00008 2.07860 R5 2.73662 -0.00018 -0.00023 -0.00019 -0.00042 2.73620 R6 2.07852 0.00004 0.00008 -0.00001 0.00008 2.07860 R7 2.53586 0.00008 0.00009 -0.00003 0.00006 2.53593 R8 2.08094 -0.00004 0.00012 -0.00021 -0.00010 2.08084 R9 2.80039 -0.00013 -0.00028 -0.00001 -0.00029 2.80011 R10 2.87529 0.00005 0.00008 0.00011 0.00019 2.87548 R11 2.12689 -0.00003 -0.00004 -0.00004 -0.00008 2.12681 R12 2.12668 0.00003 0.00008 -0.00003 0.00005 2.12673 R13 2.12688 -0.00004 -0.00004 -0.00005 -0.00008 2.12680 R14 2.12669 0.00003 0.00008 -0.00003 0.00005 2.12674 A1 2.11841 0.00001 0.00025 -0.00031 -0.00005 2.11836 A2 2.01106 0.00002 -0.00050 0.00064 0.00014 2.01121 A3 2.15371 -0.00002 0.00025 -0.00033 -0.00009 2.15362 A4 2.12704 0.00000 0.00024 -0.00028 -0.00004 2.12700 A5 2.10617 0.00002 -0.00013 0.00022 0.00008 2.10625 A6 2.04997 -0.00002 -0.00011 0.00006 -0.00004 2.04993 A7 2.04997 -0.00002 -0.00010 0.00006 -0.00004 2.04993 A8 2.10618 0.00001 -0.00013 0.00021 0.00007 2.10626 A9 2.12703 0.00000 0.00024 -0.00027 -0.00003 2.12700 A10 2.11842 0.00001 0.00025 -0.00031 -0.00006 2.11836 A11 2.15371 -0.00002 0.00025 -0.00033 -0.00009 2.15362 A12 2.01106 0.00002 -0.00049 0.00064 0.00015 2.01121 A13 2.02330 0.00001 -0.00011 0.00012 0.00001 2.02331 A14 1.88579 0.00000 0.00017 -0.00018 -0.00001 1.88578 A15 1.88584 -0.00001 -0.00013 0.00028 0.00015 1.88599 A16 1.90271 -0.00002 -0.00023 0.00008 -0.00014 1.90256 A17 1.90253 0.00002 0.00041 -0.00041 0.00000 1.90253 A18 1.85666 0.00000 -0.00012 0.00011 -0.00001 1.85666 A19 2.02330 0.00001 -0.00011 0.00012 0.00001 2.02331 A20 1.88588 0.00000 0.00016 -0.00016 0.00001 1.88589 A21 1.88575 -0.00001 -0.00014 0.00026 0.00013 1.88588 A22 1.90266 -0.00002 -0.00022 0.00008 -0.00015 1.90251 A23 1.90257 0.00002 0.00041 -0.00040 0.00001 1.90258 A24 1.85666 0.00000 -0.00011 0.00011 0.00000 1.85666 D1 0.00010 0.00001 0.00048 -0.00082 -0.00033 -0.00023 D2 -3.13911 -0.00005 -0.00130 -0.00121 -0.00250 3.14157 D3 3.13931 0.00007 0.00166 0.00060 0.00226 3.14157 D4 0.00010 0.00001 -0.00012 0.00021 0.00009 0.00019 D5 3.14040 0.00005 0.00115 0.00127 0.00242 -3.14036 D6 -1.00217 0.00003 0.00091 0.00133 0.00224 -0.99993 D7 1.00001 0.00003 0.00079 0.00151 0.00230 1.00231 D8 0.00106 -0.00001 0.00004 -0.00007 -0.00003 0.00103 D9 2.14167 -0.00002 -0.00020 -0.00001 -0.00021 2.14146 D10 -2.13934 -0.00003 -0.00032 0.00017 -0.00014 -2.13948 D11 3.13899 0.00006 0.00162 0.00021 0.00182 3.14081 D12 -0.00057 0.00000 0.00007 -0.00004 0.00003 -0.00054 D13 -0.00033 0.00000 -0.00009 -0.00017 -0.00025 -0.00058 D14 -3.13989 -0.00006 -0.00164 -0.00041 -0.00205 3.14125 D15 3.13940 0.00005 0.00117 0.00111 0.00228 -3.14151 D16 -0.00022 -0.00001 0.00006 -0.00028 -0.00022 -0.00044 D17 -0.00007 -0.00001 -0.00045 0.00085 0.00040 0.00033 D18 -3.13969 -0.00007 -0.00156 -0.00054 -0.00209 3.14141 D19 0.00136 0.00001 -0.00013 0.00040 0.00027 0.00163 D20 -2.13924 0.00002 0.00011 0.00034 0.00045 -2.13878 D21 2.14177 0.00003 0.00022 0.00016 0.00039 2.14216 D22 -3.13837 -0.00004 -0.00118 -0.00091 -0.00209 -3.14045 D23 1.00421 -0.00003 -0.00093 -0.00097 -0.00190 1.00232 D24 -0.99796 -0.00002 -0.00082 -0.00114 -0.00196 -0.99992 D25 -0.00170 0.00000 0.00008 -0.00022 -0.00014 -0.00183 D26 -2.13344 0.00000 0.00012 -0.00016 -0.00004 -2.13348 D27 2.12981 0.00001 0.00015 -0.00011 0.00004 2.12986 D28 2.12997 0.00000 0.00005 -0.00030 -0.00025 2.12971 D29 -0.00178 0.00000 0.00008 -0.00024 -0.00015 -0.00194 D30 -2.02171 0.00000 0.00012 -0.00019 -0.00007 -2.02178 D31 -2.13328 -0.00001 0.00001 -0.00035 -0.00034 -2.13362 D32 2.01815 0.00000 0.00005 -0.00029 -0.00024 2.01791 D33 -0.00177 0.00000 0.00008 -0.00024 -0.00016 -0.00193 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.002719 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-7.203226D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613195 2.908355 -0.917517 2 1 0 -2.714236 2.913929 -0.930827 3 6 0 -0.929598 2.385304 0.112023 4 1 0 -1.437626 1.942673 0.981429 5 6 0 0.518336 2.385896 0.113893 6 1 0 1.024479 1.944184 0.984866 7 6 0 1.204166 2.908948 -0.914161 8 1 0 2.305232 2.915364 -0.924654 9 6 0 0.557594 3.511821 -2.103312 10 6 0 -0.964044 3.512678 -2.104527 11 1 0 0.924592 2.963707 -3.015204 12 1 0 0.924795 4.571186 -2.200612 13 1 0 -1.330142 2.966737 -3.018074 14 1 0 -1.329954 4.572632 -2.200363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101135 0.000000 3 C 1.341954 2.133521 0.000000 4 H 2.137607 2.495956 1.099946 0.000000 5 C 2.424912 3.437991 1.447936 2.185144 0.000000 6 H 3.392051 4.311411 2.185144 2.462107 1.099946 7 C 2.817363 3.918440 2.424914 3.392052 1.341954 8 H 3.918440 5.019471 3.437992 4.311411 2.133521 9 C 2.546097 3.526623 2.896290 3.994841 2.487016 10 C 1.481754 2.190717 2.487017 3.494613 2.896287 11 H 3.292980 4.193825 3.681321 4.753489 3.207828 12 H 3.294349 4.195402 3.683088 4.755576 3.208993 13 H 2.120346 2.505016 3.208739 4.129925 3.682861 14 H 2.120315 2.505844 3.208087 4.129417 3.681545 6 7 8 9 10 6 H 0.000000 7 C 2.137606 0.000000 8 H 2.495954 1.101135 0.000000 9 C 3.494611 1.481752 2.190715 0.000000 10 C 3.994840 2.546094 3.526620 1.521639 0.000000 11 H 4.129160 2.120269 2.505773 1.125461 2.167406 12 H 4.130175 2.120387 2.505079 1.125415 2.167345 13 H 4.755352 3.294313 4.195352 2.167361 1.125453 14 H 4.753712 3.293011 4.193870 2.167390 1.125424 11 12 13 14 11 H 0.000000 12 H 1.802096 0.000000 13 H 2.254738 2.885695 0.000000 14 H 2.887141 2.254749 1.802096 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125085 1.408679 -0.000031 2 1 0 -0.111779 2.509734 -0.000419 3 6 0 -1.279200 0.723945 -0.000311 4 1 0 -2.255296 1.231012 -0.000718 5 6 0 -1.279172 -0.723991 0.000179 6 1 0 -2.255249 -1.231095 0.000682 7 6 0 -0.125033 -1.408683 0.000296 8 1 0 -0.111687 -2.509737 0.000589 9 6 0 1.207571 -0.760798 -0.000598 10 6 0 1.207544 0.760841 0.000545 11 1 0 1.772550 -1.126688 -0.902588 12 1 0 1.774618 -1.127990 0.899506 13 1 0 1.774259 1.128047 -0.899810 14 1 0 1.772830 1.126757 0.902285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441178 5.0133838 2.6252899 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5830493611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 -0.000019 0.000035 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279579377464E-01 A.U. after 8 cycles NFock= 7 Conv=0.76D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058587 0.000004485 -0.000075609 2 1 0.000004004 0.000008323 0.000005281 3 6 0.000036791 -0.000004195 0.000046350 4 1 -0.000011938 -0.000012155 0.000014515 5 6 -0.000036220 -0.000002000 0.000048107 6 1 0.000011681 -0.000013406 0.000013750 7 6 0.000058900 0.000007088 -0.000072411 8 1 -0.000003698 0.000007768 0.000005146 9 6 -0.000014948 -0.000017751 0.000009920 10 6 0.000013999 -0.000017608 0.000010689 11 1 0.000003152 0.000004768 0.000000278 12 1 0.000009617 0.000013101 -0.000004517 13 1 -0.000002337 0.000007785 -0.000000090 14 1 -0.000010416 0.000013798 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075609 RMS 0.000025932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000074795 RMS 0.000014272 Search for a local minimum. Step number 12 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 DE= -6.98D-07 DEPred=-7.20D-07 R= 9.70D-01 Trust test= 9.70D-01 RLast= 7.63D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 1 1 1 0 1 0 Eigenvalues --- 0.00232 0.00619 0.00873 0.01447 0.01471 Eigenvalues --- 0.01580 0.02735 0.03306 0.03586 0.05272 Eigenvalues --- 0.05476 0.09610 0.09782 0.09919 0.11823 Eigenvalues --- 0.14882 0.16000 0.16000 0.16060 0.20486 Eigenvalues --- 0.22000 0.22000 0.27465 0.27863 0.33806 Eigenvalues --- 0.36229 0.36512 0.37150 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.43540 0.47285 0.51357 Eigenvalues --- 0.66805 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.29384430D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90234 0.05923 0.03571 0.00272 Iteration 1 RMS(Cart)= 0.00016210 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08084 0.00000 0.00002 -0.00004 -0.00002 2.08082 R2 2.53593 0.00007 0.00000 0.00013 0.00013 2.53605 R3 2.80011 0.00000 -0.00001 0.00000 -0.00001 2.80010 R4 2.07860 0.00002 0.00001 0.00005 0.00006 2.07865 R5 2.73620 0.00002 0.00001 0.00004 0.00005 2.73625 R6 2.07860 0.00002 0.00001 0.00005 0.00006 2.07865 R7 2.53593 0.00007 0.00000 0.00012 0.00012 2.53605 R8 2.08084 0.00000 0.00002 -0.00004 -0.00002 2.08082 R9 2.80011 0.00000 -0.00001 0.00000 -0.00001 2.80010 R10 2.87548 0.00001 0.00000 -0.00002 -0.00002 2.87546 R11 2.12681 0.00000 0.00000 -0.00001 -0.00001 2.12681 R12 2.12673 0.00002 0.00002 0.00003 0.00006 2.12678 R13 2.12680 0.00000 0.00000 -0.00001 -0.00001 2.12679 R14 2.12674 0.00002 0.00002 0.00003 0.00006 2.12680 A1 2.11836 0.00000 0.00004 -0.00003 0.00002 2.11837 A2 2.01121 0.00001 -0.00008 0.00012 0.00005 2.01125 A3 2.15362 -0.00001 0.00003 -0.00010 -0.00006 2.15356 A4 2.12700 0.00000 0.00003 -0.00005 -0.00002 2.12698 A5 2.10625 0.00000 -0.00002 0.00003 0.00001 2.10627 A6 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 A7 2.04993 0.00000 -0.00001 0.00002 0.00001 2.04994 A8 2.10626 0.00000 -0.00002 0.00003 0.00001 2.10627 A9 2.12700 0.00000 0.00003 -0.00005 -0.00002 2.12698 A10 2.11836 0.00000 0.00004 -0.00003 0.00002 2.11837 A11 2.15362 -0.00001 0.00003 -0.00010 -0.00006 2.15356 A12 2.01121 0.00001 -0.00008 0.00012 0.00005 2.01125 A13 2.02331 0.00001 -0.00001 0.00007 0.00005 2.02336 A14 1.88578 0.00000 0.00005 -0.00004 0.00000 1.88578 A15 1.88599 -0.00001 -0.00004 0.00000 -0.00004 1.88595 A16 1.90256 0.00000 -0.00001 0.00003 0.00003 1.90259 A17 1.90253 0.00000 0.00004 -0.00002 0.00002 1.90255 A18 1.85666 0.00000 -0.00003 -0.00005 -0.00007 1.85659 A19 2.02331 0.00001 -0.00001 0.00006 0.00005 2.02336 A20 1.88589 0.00000 0.00004 -0.00003 0.00001 1.88590 A21 1.88588 -0.00001 -0.00004 -0.00001 -0.00005 1.88583 A22 1.90251 0.00000 -0.00001 0.00003 0.00002 1.90253 A23 1.90258 0.00000 0.00004 -0.00001 0.00003 1.90261 A24 1.85666 0.00000 -0.00003 -0.00005 -0.00007 1.85659 D1 -0.00023 0.00001 0.00001 0.00038 0.00039 0.00016 D2 3.14157 0.00000 0.00001 0.00005 0.00006 -3.14156 D3 3.14157 0.00000 -0.00013 0.00003 -0.00010 3.14147 D4 0.00019 0.00000 -0.00013 -0.00031 -0.00044 -0.00025 D5 -3.14036 0.00000 -0.00002 0.00015 0.00012 -3.14024 D6 -0.99993 0.00000 0.00000 0.00020 0.00019 -0.99974 D7 1.00231 -0.00001 -0.00003 0.00012 0.00009 1.00240 D8 0.00103 0.00001 0.00011 0.00048 0.00059 0.00162 D9 2.14146 0.00001 0.00013 0.00053 0.00066 2.14212 D10 -2.13948 0.00000 0.00010 0.00046 0.00056 -2.13893 D11 3.14081 0.00000 0.00002 0.00029 0.00031 3.14112 D12 -0.00054 0.00000 0.00000 -0.00009 -0.00009 -0.00063 D13 -0.00058 0.00000 0.00002 -0.00003 -0.00001 -0.00060 D14 3.14125 0.00000 0.00000 -0.00041 -0.00041 3.14084 D15 -3.14151 0.00000 0.00000 0.00003 0.00003 -3.14148 D16 -0.00044 0.00001 0.00014 0.00029 0.00042 -0.00001 D17 0.00033 -0.00001 -0.00002 -0.00037 -0.00039 -0.00005 D18 3.14141 0.00000 0.00012 -0.00011 0.00001 3.14142 D19 0.00163 0.00000 -0.00015 -0.00009 -0.00024 0.00139 D20 -2.13878 -0.00001 -0.00016 -0.00014 -0.00031 -2.13909 D21 2.14216 0.00000 -0.00013 -0.00007 -0.00020 2.14196 D22 -3.14045 0.00000 -0.00002 0.00016 0.00014 -3.14031 D23 1.00232 0.00000 -0.00003 0.00010 0.00007 1.00239 D24 -0.99992 0.00001 0.00000 0.00018 0.00017 -0.99975 D25 -0.00183 0.00000 0.00002 -0.00027 -0.00025 -0.00208 D26 -2.13348 0.00000 -0.00002 -0.00030 -0.00032 -2.13380 D27 2.12986 0.00000 -0.00001 -0.00025 -0.00026 2.12960 D28 2.12971 0.00000 0.00007 -0.00026 -0.00019 2.12952 D29 -0.00194 0.00000 0.00003 -0.00028 -0.00026 -0.00219 D30 -2.02178 0.00000 0.00004 -0.00024 -0.00020 -2.02198 D31 -2.13362 0.00000 0.00006 -0.00031 -0.00025 -2.13387 D32 2.01791 0.00000 0.00001 -0.00033 -0.00032 2.01760 D33 -0.00193 0.00000 0.00003 -0.00028 -0.00026 -0.00219 Item Value Threshold Converged? Maximum Force 0.000075 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000603 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-2.904922D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 -DE/DX = 0.0 ! ! R2 R(1,3) 1.342 -DE/DX = 0.0001 ! ! R3 R(1,10) 1.4818 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0999 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4479 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0999 -DE/DX = 0.0 ! ! R7 R(5,7) 1.342 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.1011 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4818 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5216 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1255 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1254 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1255 -DE/DX = 0.0 ! ! R14 R(10,14) 1.1254 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.373 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.2337 -DE/DX = 0.0 ! ! A3 A(3,1,10) 123.3934 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.8682 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.6795 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4523 -DE/DX = 0.0 ! ! A7 A(3,5,6) 117.4523 -DE/DX = 0.0 ! ! A8 A(3,5,7) 120.6796 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.8681 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.373 -DE/DX = 0.0 ! ! A11 A(5,7,9) 123.3934 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.2336 -DE/DX = 0.0 ! ! A13 A(7,9,10) 115.927 -DE/DX = 0.0 ! ! A14 A(7,9,11) 108.0473 -DE/DX = 0.0 ! ! A15 A(7,9,12) 108.059 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.0088 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.0068 -DE/DX = 0.0 ! ! A18 A(11,9,12) 106.3787 -DE/DX = 0.0 ! ! A19 A(1,10,9) 115.9271 -DE/DX = 0.0 ! ! A20 A(1,10,13) 108.0536 -DE/DX = 0.0 ! ! A21 A(1,10,14) 108.0529 -DE/DX = 0.0 ! ! A22 A(9,10,13) 109.0058 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.0097 -DE/DX = 0.0 ! ! A24 A(13,10,14) 106.3786 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0134 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0013 -DE/DX = 0.0 ! ! D3 D(10,1,3,4) 179.9987 -DE/DX = 0.0 ! ! D4 D(10,1,3,5) 0.0109 -DE/DX = 0.0 ! ! D5 D(2,1,10,9) -179.9295 -DE/DX = 0.0 ! ! D6 D(2,1,10,13) -57.2918 -DE/DX = 0.0 ! ! D7 D(2,1,10,14) 57.4281 -DE/DX = 0.0 ! ! D8 D(3,1,10,9) 0.059 -DE/DX = 0.0 ! ! D9 D(3,1,10,13) 122.6967 -DE/DX = 0.0 ! ! D10 D(3,1,10,14) -122.5833 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) 179.9551 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) -0.0311 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) -0.0333 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) 179.9805 -DE/DX = 0.0 ! ! D15 D(3,5,7,8) -179.9952 -DE/DX = 0.0 ! ! D16 D(3,5,7,9) -0.0251 -DE/DX = 0.0 ! ! D17 D(6,5,7,8) 0.0192 -DE/DX = 0.0 ! ! D18 D(6,5,7,9) 179.9893 -DE/DX = 0.0 ! ! D19 D(5,7,9,10) 0.0934 -DE/DX = 0.0 ! ! D20 D(5,7,9,11) -122.5433 -DE/DX = 0.0 ! ! D21 D(5,7,9,12) 122.7367 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -179.9348 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 57.4285 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) -57.2914 -DE/DX = 0.0 ! ! D25 D(7,9,10,1) -0.105 -DE/DX = 0.0 ! ! D26 D(7,9,10,13) -122.2395 -DE/DX = 0.0 ! ! D27 D(7,9,10,14) 122.0318 -DE/DX = 0.0 ! ! D28 D(11,9,10,1) 122.0236 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -0.1109 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -115.8396 -DE/DX = 0.0 ! ! D31 D(12,9,10,1) -122.2476 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 115.6179 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) -0.1108 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613195 2.908355 -0.917517 2 1 0 -2.714236 2.913929 -0.930827 3 6 0 -0.929598 2.385304 0.112023 4 1 0 -1.437626 1.942673 0.981429 5 6 0 0.518336 2.385896 0.113893 6 1 0 1.024479 1.944184 0.984866 7 6 0 1.204166 2.908948 -0.914161 8 1 0 2.305232 2.915364 -0.924654 9 6 0 0.557594 3.511821 -2.103312 10 6 0 -0.964044 3.512678 -2.104527 11 1 0 0.924592 2.963707 -3.015204 12 1 0 0.924795 4.571186 -2.200612 13 1 0 -1.330142 2.966737 -3.018074 14 1 0 -1.329954 4.572632 -2.200363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101135 0.000000 3 C 1.341954 2.133521 0.000000 4 H 2.137607 2.495956 1.099946 0.000000 5 C 2.424912 3.437991 1.447936 2.185144 0.000000 6 H 3.392051 4.311411 2.185144 2.462107 1.099946 7 C 2.817363 3.918440 2.424914 3.392052 1.341954 8 H 3.918440 5.019471 3.437992 4.311411 2.133521 9 C 2.546097 3.526623 2.896290 3.994841 2.487016 10 C 1.481754 2.190717 2.487017 3.494613 2.896287 11 H 3.292980 4.193825 3.681321 4.753489 3.207828 12 H 3.294349 4.195402 3.683088 4.755576 3.208993 13 H 2.120346 2.505016 3.208739 4.129925 3.682861 14 H 2.120315 2.505844 3.208087 4.129417 3.681545 6 7 8 9 10 6 H 0.000000 7 C 2.137606 0.000000 8 H 2.495954 1.101135 0.000000 9 C 3.494611 1.481752 2.190715 0.000000 10 C 3.994840 2.546094 3.526620 1.521639 0.000000 11 H 4.129160 2.120269 2.505773 1.125461 2.167406 12 H 4.130175 2.120387 2.505079 1.125415 2.167345 13 H 4.755352 3.294313 4.195352 2.167361 1.125453 14 H 4.753712 3.293011 4.193870 2.167390 1.125424 11 12 13 14 11 H 0.000000 12 H 1.802096 0.000000 13 H 2.254738 2.885695 0.000000 14 H 2.887141 2.254749 1.802096 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125085 1.408679 -0.000031 2 1 0 -0.111779 2.509734 -0.000419 3 6 0 -1.279200 0.723945 -0.000311 4 1 0 -2.255296 1.231012 -0.000718 5 6 0 -1.279172 -0.723991 0.000179 6 1 0 -2.255249 -1.231095 0.000682 7 6 0 -0.125033 -1.408683 0.000296 8 1 0 -0.111687 -2.509737 0.000589 9 6 0 1.207571 -0.760798 -0.000598 10 6 0 1.207544 0.760841 0.000545 11 1 0 1.772550 -1.126688 -0.902588 12 1 0 1.774618 -1.127990 0.899506 13 1 0 1.774259 1.128047 -0.899810 14 1 0 1.772830 1.126757 0.902285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441178 5.0133838 2.6252899 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.41831 -1.15928 -1.15914 -0.87924 -0.83146 Alpha occ. eigenvalues -- -0.63817 -0.60792 -0.57510 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49032 -0.45800 -0.43046 -0.42038 -0.41930 Alpha occ. eigenvalues -- -0.32077 Alpha virt. eigenvalues -- 0.01695 0.08306 0.14068 0.14201 0.14626 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16394 0.17318 0.17705 Alpha virt. eigenvalues -- 0.18066 0.19098 0.19316 0.21425 0.21477 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154024 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139218 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873036 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 4.154024 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878275 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127752 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127752 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913846 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913852 0.000000 14 H 0.000000 0.913842 Mulliken charges: 1 1 C -0.154024 2 H 0.121725 3 C -0.139218 4 H 0.126965 5 C -0.139219 6 H 0.126964 7 C -0.154024 8 H 0.121725 9 C -0.127752 10 C -0.127752 11 H 0.086154 12 H 0.086152 13 H 0.086148 14 H 0.086158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032300 3 C -0.012254 5 C -0.012254 7 C -0.032300 9 C 0.044554 10 C 0.044554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4556 Y= 0.0000 Z= -0.0002 Tot= 0.4556 N-N= 1.315830493611D+02 E-N=-2.211815955753D+02 KE=-2.018495656262D+01 1|1| IMPERIAL COLLEGE-CHWS-103|FOpt|RAM1|ZDO|C6H8|OC113|07-Mar-2016|0| |# opt freq am1 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.613195044,2.908355375,-0.9175167478|H,-2.7142355008 ,2.9139293812,-0.930826832|C,-0.9295980082,2.3853036393,0.1120234406|H ,-1.4376258029,1.9426726289,0.9814292118|C,0.5183363893,2.3858955736,0 .1138931235|H,1.0244787308,1.9441843926,0.9848656077|C,1.2041657423,2. 9089476413,-0.9141613581|H,2.3052317081,2.9153636187,-0.9246544878|C,0 .5575943753,3.5118211294,-2.1033118769|C,-0.9640442888,3.5126775983,-2 .10452722|H,0.9245920946,2.963707245,-3.015203855|H,0.9247947592,4.571 1863909,-2.2006119021|H,-1.3301416504,2.9667374807,-3.0180736234|H,-1. 3299540844,4.5726324252,-2.2003628607||Version=EM64W-G09RevD.01|State= 1-A|HF=0.0279579|RMSD=7.645e-009|RMSF=2.593e-005|Dipole=0.0001733,0.08 11312,-0.1598553|PG=C01 [X(C6H8)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 16:22:37 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.613195044,2.908355375,-0.9175167478 H,0,-2.7142355008,2.9139293812,-0.930826832 C,0,-0.9295980082,2.3853036393,0.1120234406 H,0,-1.4376258029,1.9426726289,0.9814292118 C,0,0.5183363893,2.3858955736,0.1138931235 H,0,1.0244787308,1.9441843926,0.9848656077 C,0,1.2041657423,2.9089476413,-0.9141613581 H,0,2.3052317081,2.9153636187,-0.9246544878 C,0,0.5575943753,3.5118211294,-2.1033118769 C,0,-0.9640442888,3.5126775983,-2.10452722 H,0,0.9245920946,2.963707245,-3.015203855 H,0,0.9247947592,4.5711863909,-2.2006119021 H,0,-1.3301416504,2.9667374807,-3.0180736234 H,0,-1.3299540844,4.5726324252,-2.2003628607 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1011 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.342 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.4818 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0999 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4479 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0999 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.342 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1011 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4818 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.5216 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1255 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.1254 calculate D2E/DX2 analytically ! ! R13 R(10,13) 1.1255 calculate D2E/DX2 analytically ! ! R14 R(10,14) 1.1254 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.373 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 115.2337 calculate D2E/DX2 analytically ! ! A3 A(3,1,10) 123.3934 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.8682 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.6795 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4523 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 117.4523 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 120.6796 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 121.8681 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.373 calculate D2E/DX2 analytically ! ! A11 A(5,7,9) 123.3934 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 115.2336 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 115.927 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 108.0473 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 108.059 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 109.0088 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.0068 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 106.3787 calculate D2E/DX2 analytically ! ! A19 A(1,10,9) 115.9271 calculate D2E/DX2 analytically ! ! A20 A(1,10,13) 108.0536 calculate D2E/DX2 analytically ! ! A21 A(1,10,14) 108.0529 calculate D2E/DX2 analytically ! ! A22 A(9,10,13) 109.0058 calculate D2E/DX2 analytically ! ! A23 A(9,10,14) 109.0097 calculate D2E/DX2 analytically ! ! A24 A(13,10,14) 106.3786 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0134 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9987 calculate D2E/DX2 analytically ! ! D3 D(10,1,3,4) 179.9987 calculate D2E/DX2 analytically ! ! D4 D(10,1,3,5) 0.0109 calculate D2E/DX2 analytically ! ! D5 D(2,1,10,9) -179.9295 calculate D2E/DX2 analytically ! ! D6 D(2,1,10,13) -57.2918 calculate D2E/DX2 analytically ! ! D7 D(2,1,10,14) 57.4281 calculate D2E/DX2 analytically ! ! D8 D(3,1,10,9) 0.059 calculate D2E/DX2 analytically ! ! D9 D(3,1,10,13) 122.6967 calculate D2E/DX2 analytically ! ! D10 D(3,1,10,14) -122.5833 calculate D2E/DX2 analytically ! ! D11 D(1,3,5,6) 179.9551 calculate D2E/DX2 analytically ! ! D12 D(1,3,5,7) -0.0311 calculate D2E/DX2 analytically ! ! D13 D(4,3,5,6) -0.0333 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,7) 179.9805 calculate D2E/DX2 analytically ! ! D15 D(3,5,7,8) -179.9952 calculate D2E/DX2 analytically ! ! D16 D(3,5,7,9) -0.0251 calculate D2E/DX2 analytically ! ! D17 D(6,5,7,8) 0.0192 calculate D2E/DX2 analytically ! ! D18 D(6,5,7,9) 179.9893 calculate D2E/DX2 analytically ! ! D19 D(5,7,9,10) 0.0934 calculate D2E/DX2 analytically ! ! D20 D(5,7,9,11) -122.5433 calculate D2E/DX2 analytically ! ! D21 D(5,7,9,12) 122.7367 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -179.9348 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) 57.4285 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) -57.2914 calculate D2E/DX2 analytically ! ! D25 D(7,9,10,1) -0.105 calculate D2E/DX2 analytically ! ! D26 D(7,9,10,13) -122.2395 calculate D2E/DX2 analytically ! ! D27 D(7,9,10,14) 122.0318 calculate D2E/DX2 analytically ! ! D28 D(11,9,10,1) 122.0236 calculate D2E/DX2 analytically ! ! D29 D(11,9,10,13) -0.1109 calculate D2E/DX2 analytically ! ! D30 D(11,9,10,14) -115.8396 calculate D2E/DX2 analytically ! ! D31 D(12,9,10,1) -122.2476 calculate D2E/DX2 analytically ! ! D32 D(12,9,10,13) 115.6179 calculate D2E/DX2 analytically ! ! D33 D(12,9,10,14) -0.1108 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.613195 2.908355 -0.917517 2 1 0 -2.714236 2.913929 -0.930827 3 6 0 -0.929598 2.385304 0.112023 4 1 0 -1.437626 1.942673 0.981429 5 6 0 0.518336 2.385896 0.113893 6 1 0 1.024479 1.944184 0.984866 7 6 0 1.204166 2.908948 -0.914161 8 1 0 2.305232 2.915364 -0.924654 9 6 0 0.557594 3.511821 -2.103312 10 6 0 -0.964044 3.512678 -2.104527 11 1 0 0.924592 2.963707 -3.015204 12 1 0 0.924795 4.571186 -2.200612 13 1 0 -1.330142 2.966737 -3.018074 14 1 0 -1.329954 4.572632 -2.200363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101135 0.000000 3 C 1.341954 2.133521 0.000000 4 H 2.137607 2.495956 1.099946 0.000000 5 C 2.424912 3.437991 1.447936 2.185144 0.000000 6 H 3.392051 4.311411 2.185144 2.462107 1.099946 7 C 2.817363 3.918440 2.424914 3.392052 1.341954 8 H 3.918440 5.019471 3.437992 4.311411 2.133521 9 C 2.546097 3.526623 2.896290 3.994841 2.487016 10 C 1.481754 2.190717 2.487017 3.494613 2.896287 11 H 3.292980 4.193825 3.681321 4.753489 3.207828 12 H 3.294349 4.195402 3.683088 4.755576 3.208993 13 H 2.120346 2.505016 3.208739 4.129925 3.682861 14 H 2.120315 2.505844 3.208087 4.129417 3.681545 6 7 8 9 10 6 H 0.000000 7 C 2.137606 0.000000 8 H 2.495954 1.101135 0.000000 9 C 3.494611 1.481752 2.190715 0.000000 10 C 3.994840 2.546094 3.526620 1.521639 0.000000 11 H 4.129160 2.120269 2.505773 1.125461 2.167406 12 H 4.130175 2.120387 2.505079 1.125415 2.167345 13 H 4.755352 3.294313 4.195352 2.167361 1.125453 14 H 4.753712 3.293011 4.193870 2.167390 1.125424 11 12 13 14 11 H 0.000000 12 H 1.802096 0.000000 13 H 2.254738 2.885695 0.000000 14 H 2.887141 2.254749 1.802096 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125085 1.408679 -0.000031 2 1 0 -0.111779 2.509734 -0.000419 3 6 0 -1.279200 0.723945 -0.000311 4 1 0 -2.255296 1.231012 -0.000718 5 6 0 -1.279172 -0.723991 0.000179 6 1 0 -2.255249 -1.231095 0.000682 7 6 0 -0.125033 -1.408683 0.000296 8 1 0 -0.111687 -2.509737 0.000589 9 6 0 1.207571 -0.760798 -0.000598 10 6 0 1.207544 0.760841 0.000545 11 1 0 1.772550 -1.126688 -0.902588 12 1 0 1.774618 -1.127990 0.899506 13 1 0 1.774259 1.128047 -0.899810 14 1 0 1.772830 1.126757 0.902285 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1441178 5.0133838 2.6252899 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.5830493611 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\oc113\Desktop\yr3 comp\diels alder\SUBBED\cyclohexadiene opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.279579377469E-01 A.U. after 2 cycles NFock= 1 Conv=0.95D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.11D-01 Max=3.48D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=5.10D-02 Max=2.61D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=4.94D-03 Max=2.43D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=5.57D-04 Max=3.20D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=6.01D-05 Max=3.44D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=5.60D-06 Max=3.97D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 39 RMS=7.92D-07 Max=3.90D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 5 RMS=7.42D-08 Max=3.35D-07 NDo= 45 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=3.52D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.41831 -1.15928 -1.15914 -0.87924 -0.83146 Alpha occ. eigenvalues -- -0.63817 -0.60792 -0.57510 -0.55091 -0.51307 Alpha occ. eigenvalues -- -0.49032 -0.45800 -0.43046 -0.42038 -0.41930 Alpha occ. eigenvalues -- -0.32077 Alpha virt. eigenvalues -- 0.01695 0.08306 0.14068 0.14201 0.14626 Alpha virt. eigenvalues -- 0.15706 0.16136 0.16394 0.17318 0.17705 Alpha virt. eigenvalues -- 0.18066 0.19098 0.19316 0.21425 0.21477 Alpha virt. eigenvalues -- 0.22623 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154024 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.878275 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.139218 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873035 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.139219 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.873036 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 C 4.154024 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.878275 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127752 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.127752 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913846 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913848 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913852 0.000000 14 H 0.000000 0.913842 Mulliken charges: 1 1 C -0.154024 2 H 0.121725 3 C -0.139218 4 H 0.126965 5 C -0.139219 6 H 0.126964 7 C -0.154024 8 H 0.121725 9 C -0.127752 10 C -0.127752 11 H 0.086154 12 H 0.086152 13 H 0.086148 14 H 0.086158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032300 3 C -0.012254 5 C -0.012254 7 C -0.032300 9 C 0.044554 10 C 0.044554 APT charges: 1 1 C -0.107562 2 H 0.100359 3 C -0.119616 4 H 0.109716 5 C -0.119616 6 H 0.109715 7 C -0.107562 8 H 0.100359 9 C -0.044786 10 C -0.044785 11 H 0.030929 12 H 0.030959 13 H 0.030945 14 H 0.030943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.007203 3 C -0.009900 5 C -0.009900 7 C -0.007203 9 C 0.017101 10 C 0.017102 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4556 Y= 0.0000 Z= -0.0002 Tot= 0.4556 N-N= 1.315830493611D+02 E-N=-2.211815955721D+02 KE=-2.018495656313D+01 Exact polarizability: 64.821 0.000 63.678 0.004 0.000 23.079 Approx polarizability: 48.865 0.000 42.476 0.005 -0.002 15.463 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -74.4491 -4.7838 -4.5404 -4.1846 -0.0008 0.0313 Low frequencies --- 0.0799 270.5389 449.0709 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.2454228 0.3691565 4.4387922 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -74.4491 270.5389 449.0709 Red. masses -- 1.6352 2.0823 1.9553 Frc consts -- 0.0053 0.0898 0.2323 IR Inten -- 0.0000 0.0542 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.00 0.00 0.18 0.00 0.00 -0.11 2 1 0.00 0.00 0.16 0.00 0.00 0.49 0.00 0.00 -0.17 3 6 0.00 0.00 0.07 0.00 0.00 -0.12 0.00 0.00 0.17 4 1 0.00 0.00 0.19 0.00 0.00 -0.18 0.00 0.00 0.58 5 6 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.17 6 1 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.58 7 6 0.00 0.00 -0.06 0.00 0.00 0.18 0.00 0.00 0.11 8 1 0.00 0.00 -0.16 0.00 0.00 0.49 0.00 0.00 0.17 9 6 0.00 0.00 0.14 0.00 0.00 -0.05 0.00 0.00 0.01 10 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.01 11 1 0.24 -0.16 0.35 -0.22 0.01 -0.20 -0.18 0.00 -0.11 12 1 -0.24 0.16 0.35 0.22 -0.01 -0.20 0.18 0.00 -0.11 13 1 -0.24 -0.16 -0.35 -0.22 -0.01 -0.20 0.18 0.00 0.11 14 1 0.24 0.16 -0.35 0.22 0.01 -0.20 -0.18 0.00 0.11 4 5 6 A A A Frequencies -- 559.8918 603.2961 710.0192 Red. masses -- 5.3910 6.4128 1.0820 Frc consts -- 0.9957 1.3752 0.3214 IR Inten -- 0.9876 0.1398 62.0889 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.05 0.00 -0.01 0.39 0.00 0.00 0.00 -0.02 2 1 0.13 0.05 0.00 -0.05 0.37 0.00 0.00 0.00 0.42 3 6 -0.21 0.19 0.00 0.23 0.02 0.00 0.00 0.00 -0.03 4 1 -0.26 0.05 0.00 0.09 -0.24 0.00 0.00 0.00 0.34 5 6 0.21 0.19 0.00 0.23 -0.02 0.00 0.00 0.00 -0.03 6 1 0.26 0.05 0.00 0.09 0.24 0.00 0.00 0.00 0.34 7 6 0.14 0.05 0.00 -0.01 -0.39 0.00 0.00 0.00 -0.02 8 1 -0.13 0.05 0.00 -0.05 -0.37 0.00 0.00 0.00 0.42 9 6 0.23 -0.22 0.00 -0.20 -0.04 0.00 0.00 0.00 -0.05 10 6 -0.23 -0.22 0.00 -0.20 0.04 0.00 0.00 0.00 -0.05 11 1 0.27 -0.17 0.02 -0.13 0.09 -0.01 0.24 -0.13 0.17 12 1 0.27 -0.17 -0.02 -0.13 0.09 0.01 -0.24 0.13 0.17 13 1 -0.27 -0.17 -0.02 -0.13 -0.09 -0.01 0.24 0.13 0.17 14 1 -0.27 -0.17 0.02 -0.13 -0.09 0.01 -0.24 -0.13 0.17 7 8 9 A A A Frequencies -- 834.3580 845.7372 955.2264 Red. masses -- 1.2266 1.2824 5.5159 Frc consts -- 0.5031 0.5404 2.9654 IR Inten -- 0.0000 28.1159 1.1181 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 0.00 0.00 0.06 0.00 0.28 0.00 2 1 0.00 0.00 0.62 0.00 0.00 -0.11 -0.12 0.26 0.00 3 6 0.00 0.00 -0.07 0.00 0.00 0.05 0.26 -0.16 0.00 4 1 0.00 0.00 0.15 0.00 0.00 -0.50 0.23 -0.16 0.00 5 6 0.00 0.00 0.07 0.00 0.00 0.05 -0.26 -0.16 0.00 6 1 0.00 0.00 -0.15 0.00 0.00 -0.50 -0.23 -0.16 0.00 7 6 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.28 0.00 8 1 0.00 0.00 -0.62 0.00 0.00 -0.11 0.12 0.26 0.00 9 6 0.00 0.00 0.06 0.00 0.00 -0.08 0.17 -0.10 0.00 10 6 0.00 0.00 -0.06 0.00 0.00 -0.08 -0.17 -0.10 0.00 11 1 -0.18 -0.01 -0.07 0.18 -0.24 0.15 0.19 -0.17 0.04 12 1 0.18 0.01 -0.07 -0.18 0.24 0.15 0.19 -0.17 -0.04 13 1 0.18 -0.01 0.07 0.18 0.24 0.15 -0.19 -0.17 -0.04 14 1 -0.18 0.01 0.07 -0.18 -0.24 0.15 -0.19 -0.17 0.04 10 11 12 A A A Frequencies -- 972.9040 983.1014 1047.4191 Red. masses -- 1.4039 1.5264 2.5040 Frc consts -- 0.7829 0.8692 1.6185 IR Inten -- 0.3153 0.0000 0.4242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.11 0.00 0.00 -0.02 0.08 -0.08 0.00 2 1 0.00 0.00 -0.52 0.00 0.00 0.15 0.52 -0.09 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.14 0.04 0.02 0.00 4 1 0.00 0.00 0.40 0.00 0.00 -0.63 0.13 0.16 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.14 0.04 -0.02 0.00 6 1 0.00 0.00 0.40 0.00 0.00 0.63 0.13 -0.16 0.00 7 6 0.00 0.00 0.11 0.00 0.00 0.02 0.08 0.08 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.15 0.52 0.09 0.00 9 6 0.00 0.00 -0.03 0.00 0.00 0.06 -0.15 0.17 0.00 10 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.15 -0.17 0.00 11 1 0.01 -0.15 0.05 -0.15 -0.01 -0.05 -0.13 0.20 -0.02 12 1 -0.01 0.15 0.05 0.15 0.01 -0.05 -0.13 0.20 0.02 13 1 0.01 0.15 0.05 0.15 -0.01 0.05 -0.13 -0.20 -0.02 14 1 -0.01 -0.15 0.05 -0.15 0.01 0.05 -0.13 -0.20 0.02 13 14 15 A A A Frequencies -- 1063.2673 1097.1740 1154.3230 Red. masses -- 1.9698 1.5263 2.1643 Frc consts -- 1.3121 1.0826 1.6991 IR Inten -- 0.0000 2.7283 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.04 -0.09 0.00 -0.01 0.12 0.00 2 1 0.00 0.00 0.37 0.12 -0.08 0.00 0.56 0.11 0.00 3 6 0.00 0.00 0.05 0.05 0.01 0.00 -0.12 0.14 0.00 4 1 0.00 0.00 -0.08 0.25 0.38 0.00 -0.06 0.26 0.00 5 6 0.00 0.00 -0.05 -0.05 0.01 0.00 -0.12 -0.14 0.00 6 1 0.00 0.00 0.08 -0.25 0.38 0.00 -0.06 -0.26 0.00 7 6 0.00 0.00 0.14 -0.04 -0.09 0.00 -0.01 -0.12 0.00 8 1 0.00 0.00 -0.37 -0.12 -0.08 0.00 0.56 -0.11 0.00 9 6 0.00 0.00 -0.15 0.10 0.02 0.00 0.07 0.00 0.00 10 6 0.00 0.00 0.15 -0.10 0.02 0.00 0.07 0.00 0.00 11 1 0.38 0.01 0.12 0.25 0.24 0.02 0.14 0.03 0.03 12 1 -0.38 -0.01 0.12 0.25 0.25 -0.02 0.14 0.03 -0.03 13 1 -0.38 0.01 -0.12 -0.25 0.24 -0.02 0.14 -0.03 0.03 14 1 0.38 -0.01 -0.12 -0.25 0.24 0.02 0.14 -0.03 -0.03 16 17 18 A A A Frequencies -- 1185.4195 1189.0999 1205.3411 Red. masses -- 1.1329 1.1058 1.0604 Frc consts -- 0.9380 0.9212 0.9077 IR Inten -- 0.0000 1.6073 0.0080 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.02 0.00 0.00 2 1 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.24 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.30 0.59 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 6 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.30 -0.59 0.00 7 6 0.00 0.00 0.02 0.00 0.00 0.05 0.02 0.00 0.00 8 1 0.00 0.00 0.01 0.00 0.00 -0.08 -0.24 -0.01 0.00 9 6 0.00 0.00 0.07 0.00 0.00 -0.04 -0.02 -0.04 0.00 10 6 0.00 0.00 -0.07 0.00 0.00 -0.04 -0.02 0.04 0.00 11 1 0.14 0.48 -0.04 0.29 0.40 -0.01 -0.02 -0.01 -0.01 12 1 -0.14 -0.48 -0.04 -0.29 -0.40 -0.01 -0.02 -0.01 0.01 13 1 -0.14 0.48 0.04 0.29 -0.40 -0.01 -0.02 0.01 -0.01 14 1 0.14 -0.48 0.04 -0.29 0.40 -0.01 -0.02 0.01 0.01 19 20 21 A A A Frequencies -- 1225.7186 1255.6617 1347.6246 Red. masses -- 1.0246 1.0699 1.2844 Frc consts -- 0.9069 0.9939 1.3744 IR Inten -- 0.0616 0.2933 0.0803 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 0.00 0.01 0.00 -0.07 0.02 0.00 2 1 0.57 0.00 0.00 -0.25 0.01 0.00 0.39 0.01 0.00 3 6 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.03 -0.06 0.00 4 1 -0.16 -0.33 0.00 -0.03 -0.02 0.00 0.20 0.38 0.00 5 6 -0.01 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.06 0.00 6 1 0.16 -0.33 0.00 -0.03 0.02 0.00 -0.20 0.38 0.00 7 6 -0.02 0.01 0.00 0.00 -0.01 0.00 0.07 0.02 0.00 8 1 -0.57 0.00 0.00 -0.25 -0.01 0.00 -0.39 0.01 0.00 9 6 0.00 0.01 0.00 0.00 0.05 0.00 0.02 0.04 0.00 10 6 0.00 0.01 0.00 0.00 -0.05 0.00 -0.02 0.04 0.00 11 1 0.05 0.12 -0.01 0.30 0.35 0.06 -0.21 -0.17 -0.06 12 1 0.05 0.12 0.01 0.30 0.35 -0.06 -0.21 -0.17 0.06 13 1 -0.05 0.12 0.01 0.30 -0.35 0.06 0.21 -0.17 0.06 14 1 -0.05 0.12 -0.01 0.30 -0.35 -0.06 0.21 -0.17 -0.06 22 23 24 A A A Frequencies -- 1378.0430 1391.8126 1432.5418 Red. masses -- 1.1339 1.1490 2.6980 Frc consts -- 1.2687 1.3114 3.2622 IR Inten -- 0.2259 3.4553 0.0537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.01 0.02 0.00 0.01 0.07 0.00 2 1 0.08 -0.01 0.00 -0.10 0.02 0.00 -0.43 0.06 0.00 3 6 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 0.06 0.00 4 1 0.01 0.03 0.00 -0.04 -0.01 0.00 -0.04 0.02 0.00 5 6 0.01 0.00 0.00 -0.02 -0.03 0.00 -0.02 -0.06 0.00 6 1 -0.01 0.03 0.00 -0.04 0.01 0.00 -0.04 -0.02 0.00 7 6 0.01 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.07 0.00 8 1 -0.08 -0.01 0.00 -0.10 -0.02 0.00 -0.43 -0.06 0.00 9 6 -0.05 0.05 0.00 0.07 0.01 0.00 0.06 0.25 0.00 10 6 0.05 0.05 0.00 0.07 -0.01 0.00 0.06 -0.25 0.00 11 1 0.29 -0.26 0.31 -0.30 0.25 -0.30 -0.09 -0.31 0.10 12 1 0.28 -0.26 -0.31 -0.29 0.25 0.30 -0.09 -0.31 -0.10 13 1 -0.28 -0.26 -0.31 -0.29 -0.25 -0.30 -0.09 0.31 0.10 14 1 -0.29 -0.26 0.31 -0.29 -0.25 0.30 -0.09 0.31 -0.10 25 26 27 A A A Frequencies -- 1460.5145 1500.6534 1850.8152 Red. masses -- 2.4673 4.3899 9.8006 Frc consts -- 3.1009 5.8246 19.7801 IR Inten -- 2.0372 0.6683 2.8910 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.09 0.00 0.21 -0.07 0.00 0.40 0.17 0.00 2 1 -0.06 -0.07 0.00 -0.40 -0.03 0.00 -0.01 0.18 0.00 3 6 0.04 0.06 0.00 -0.03 0.28 0.00 -0.31 -0.34 0.00 4 1 -0.12 -0.27 0.00 -0.30 -0.29 0.00 -0.18 -0.01 0.00 5 6 -0.04 0.06 0.00 -0.03 -0.28 0.00 -0.31 0.34 0.00 6 1 0.12 -0.27 0.00 -0.30 0.29 0.00 -0.18 0.01 0.00 7 6 -0.09 -0.09 0.00 0.21 0.07 0.00 0.40 -0.17 0.00 8 1 0.06 -0.07 0.00 -0.40 0.03 0.00 -0.01 -0.18 0.00 9 6 0.18 0.12 0.00 -0.12 -0.11 0.00 -0.06 -0.02 0.00 10 6 -0.18 0.12 0.00 -0.12 0.11 0.00 -0.06 0.02 0.00 11 1 -0.20 -0.36 -0.02 0.00 -0.06 0.05 -0.09 -0.09 -0.03 12 1 -0.20 -0.36 0.02 0.00 -0.06 -0.05 -0.09 -0.09 0.03 13 1 0.20 -0.36 0.02 0.00 0.06 0.05 -0.09 0.09 -0.03 14 1 0.20 -0.36 -0.02 0.00 0.06 -0.05 -0.09 0.09 0.03 28 29 30 A A A Frequencies -- 1862.1392 2979.1946 3002.9867 Red. masses -- 9.1361 1.0861 1.0938 Frc consts -- 18.6652 5.6794 5.8114 IR Inten -- 3.5142 0.0000 2.3728 Atom AN X Y Z X Y Z X Y Z 1 6 0.41 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.09 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.35 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.41 0.16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.09 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.07 0.01 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 10 6 -0.07 0.01 0.00 0.00 0.00 0.06 0.00 0.00 0.06 11 1 0.07 0.04 0.04 -0.27 0.17 0.39 0.26 -0.17 -0.39 12 1 0.07 0.04 -0.04 0.27 -0.17 0.39 -0.26 0.17 -0.38 13 1 -0.07 0.04 -0.04 0.27 0.17 -0.39 0.27 0.17 -0.39 14 1 -0.07 0.04 0.04 -0.27 -0.16 -0.39 -0.26 -0.17 -0.39 31 32 33 A A A Frequencies -- 3068.7367 3069.6080 3173.9865 Red. masses -- 1.0468 1.0508 1.0763 Frc consts -- 5.8083 5.8334 6.3884 IR Inten -- 2.7834 0.6988 35.7990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.05 0.00 2 1 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.64 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 4 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.26 -0.14 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 6 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.26 -0.14 0.00 7 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 8 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 0.64 0.00 9 6 0.04 -0.02 0.00 -0.03 0.03 0.00 0.00 0.00 0.00 10 6 0.04 0.02 0.00 0.03 0.03 0.00 0.00 0.00 0.00 11 1 -0.24 0.15 0.41 0.24 -0.15 -0.41 0.00 0.00 0.00 12 1 -0.24 0.15 -0.41 0.24 -0.15 0.41 0.00 0.00 0.00 13 1 -0.24 -0.15 0.41 -0.24 -0.15 0.41 0.00 0.00 0.00 14 1 -0.24 -0.15 -0.41 -0.24 -0.15 -0.41 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 3175.0610 3187.3165 3196.3208 Red. masses -- 1.0751 1.0801 1.0875 Frc consts -- 6.3856 6.4651 6.5460 IR Inten -- 17.9357 12.9530 31.9613 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 2 1 0.01 0.65 0.00 0.01 0.29 0.00 -0.01 -0.26 0.00 3 6 -0.02 0.01 0.00 0.05 -0.02 0.00 -0.05 0.02 0.00 4 1 0.24 -0.12 0.00 -0.57 0.29 0.00 0.58 -0.30 0.00 5 6 -0.02 -0.01 0.00 -0.05 -0.02 0.00 -0.05 -0.02 0.00 6 1 0.24 0.12 0.00 0.57 0.29 0.00 0.58 0.30 0.00 7 6 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 8 1 0.01 -0.65 0.00 -0.01 0.29 0.00 -0.01 0.26 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 14 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.83590 359.98465 687.44453 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24688 0.24060 0.12599 Rotational constants (GHZ): 5.14412 5.01338 2.62529 1 imaginary frequencies ignored. Zero-point vibrational energy 327088.5 (Joules/Mol) 78.17602 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 389.24 646.11 805.56 868.01 1021.56 (Kelvin) 1200.45 1216.83 1374.36 1399.79 1414.46 1507.00 1529.80 1578.59 1660.81 1705.55 1710.85 1734.21 1763.53 1806.61 1938.93 1982.69 2002.51 2061.11 2101.35 2159.10 2662.91 2679.20 4286.39 4320.62 4415.22 4416.48 4566.65 4568.20 4585.83 4598.79 Zero-point correction= 0.124581 (Hartree/Particle) Thermal correction to Energy= 0.129076 Thermal correction to Enthalpy= 0.130020 Thermal correction to Gibbs Free Energy= 0.096802 Sum of electronic and zero-point Energies= 0.152539 Sum of electronic and thermal Energies= 0.157034 Sum of electronic and thermal Enthalpies= 0.157978 Sum of electronic and thermal Free Energies= 0.124760 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 80.996 17.207 69.913 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 25.965 Vibrational 79.219 11.245 4.892 Vibration 1 0.674 1.727 1.593 Vibration 2 0.808 1.363 0.799 Vibration 3 0.916 1.118 0.524 Vibration 4 0.962 1.025 0.444 Q Log10(Q) Ln(Q) Total Bot 0.297948D-44 -44.525860 -102.524581 Total V=0 0.599093D+13 12.777494 29.421267 Vib (Bot) 0.100319D-56 -56.998619 -131.244170 Vib (Bot) 1 0.714161D+00 -0.146204 -0.336646 Vib (Bot) 2 0.382159D+00 -0.417756 -0.961918 Vib (Bot) 3 0.277623D+00 -0.556545 -1.281491 Vib (Bot) 4 0.246667D+00 -0.607889 -1.399715 Vib (V=0) 0.201713D+01 0.304735 0.701678 Vib (V=0) 1 0.137179D+01 0.137289 0.316120 Vib (V=0) 2 0.112932D+01 0.052818 0.121617 Vib (V=0) 3 0.107190D+01 0.030156 0.069437 Vib (V=0) 4 0.105753D+01 0.024295 0.055940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.105477D+06 5.023159 11.566252 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000058587 0.000004488 -0.000075607 2 1 0.000004004 0.000008322 0.000005282 3 6 0.000036789 -0.000004197 0.000046348 4 1 -0.000011937 -0.000012154 0.000014515 5 6 -0.000036219 -0.000002002 0.000048106 6 1 0.000011681 -0.000013406 0.000013750 7 6 0.000058900 0.000007091 -0.000072410 8 1 -0.000003699 0.000007767 0.000005146 9 6 -0.000014948 -0.000017752 0.000009920 10 6 0.000014000 -0.000017610 0.000010688 11 1 0.000003152 0.000004769 0.000000278 12 1 0.000009617 0.000013101 -0.000004517 13 1 -0.000002337 0.000007785 -0.000000090 14 1 -0.000010416 0.000013798 -0.000001409 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075607 RMS 0.000025931 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000074795 RMS 0.000014272 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00033 0.00612 0.01090 0.01737 0.02044 Eigenvalues --- 0.02763 0.02781 0.03887 0.03909 0.04060 Eigenvalues --- 0.04232 0.08975 0.08997 0.09154 0.11057 Eigenvalues --- 0.11192 0.11477 0.11645 0.11747 0.16901 Eigenvalues --- 0.17701 0.18792 0.31491 0.31598 0.31986 Eigenvalues --- 0.33004 0.35366 0.35583 0.36335 0.36778 Eigenvalues --- 0.40963 0.44514 0.47488 0.50862 0.73367 Eigenvalues --- 0.79721 Eigenvalue 1 is -3.29D-04 should be greater than 0.000000 Eigenvector: D30 D29 D33 D32 D28 1 0.26760 0.26756 0.26756 0.26753 0.25971 D27 D26 D31 D25 D10 1 0.25971 0.25968 0.25967 0.25183 -0.18416 Angle between quadratic step and forces= 85.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00084338 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08082 R2 2.53593 0.00007 0.00000 0.00011 0.00011 2.53603 R3 2.80011 0.00000 0.00000 -0.00002 -0.00002 2.80009 R4 2.07860 0.00002 0.00000 0.00006 0.00006 2.07865 R5 2.73620 0.00002 0.00000 0.00000 0.00000 2.73620 R6 2.07860 0.00002 0.00000 0.00005 0.00005 2.07865 R7 2.53593 0.00007 0.00000 0.00010 0.00010 2.53603 R8 2.08084 0.00000 0.00000 -0.00002 -0.00002 2.08082 R9 2.80011 0.00000 0.00000 -0.00001 -0.00001 2.80009 R10 2.87548 0.00001 0.00000 -0.00002 -0.00002 2.87547 R11 2.12681 0.00000 0.00000 0.00000 0.00000 2.12682 R12 2.12673 0.00002 0.00000 0.00005 0.00005 2.12678 R13 2.12680 0.00000 0.00000 -0.00002 -0.00002 2.12678 R14 2.12674 0.00002 0.00000 0.00008 0.00008 2.12682 A1 2.11836 0.00000 0.00000 0.00000 0.00000 2.11836 A2 2.01121 0.00001 0.00000 0.00006 0.00006 2.01127 A3 2.15362 -0.00001 0.00000 -0.00006 -0.00006 2.15356 A4 2.12700 0.00000 0.00000 -0.00004 -0.00004 2.12696 A5 2.10625 0.00000 0.00000 0.00002 0.00002 2.10628 A6 2.04993 0.00000 0.00000 0.00002 0.00002 2.04995 A7 2.04993 0.00000 0.00000 0.00002 0.00002 2.04995 A8 2.10626 0.00000 0.00000 0.00002 0.00002 2.10628 A9 2.12700 0.00000 0.00000 -0.00004 -0.00004 2.12696 A10 2.11836 0.00000 0.00000 0.00000 0.00000 2.11836 A11 2.15362 -0.00001 0.00000 -0.00006 -0.00006 2.15356 A12 2.01121 0.00001 0.00000 0.00006 0.00006 2.01127 A13 2.02331 0.00001 0.00000 0.00004 0.00004 2.02335 A14 1.88578 0.00000 0.00000 -0.00003 -0.00003 1.88576 A15 1.88599 -0.00001 0.00000 0.00002 0.00002 1.88600 A16 1.90256 0.00000 0.00000 0.00006 0.00006 1.90263 A17 1.90253 0.00000 0.00000 -0.00002 -0.00002 1.90250 A18 1.85666 0.00000 0.00000 -0.00009 -0.00009 1.85657 A19 2.02331 0.00001 0.00000 0.00004 0.00004 2.02335 A20 1.88589 0.00000 0.00000 0.00011 0.00011 1.88600 A21 1.88588 -0.00001 0.00000 -0.00012 -0.00012 1.88576 A22 1.90251 0.00000 0.00000 -0.00001 -0.00001 1.90250 A23 1.90258 0.00000 0.00000 0.00005 0.00005 1.90263 A24 1.85666 0.00000 0.00000 -0.00008 -0.00008 1.85657 D1 -0.00023 0.00001 0.00000 0.00033 0.00033 0.00009 D2 3.14157 0.00000 0.00000 0.00012 0.00012 -3.14149 D3 3.14157 0.00000 0.00000 -0.00024 -0.00024 3.14133 D4 0.00019 0.00000 0.00000 -0.00045 -0.00045 -0.00026 D5 -3.14036 0.00000 0.00000 0.00110 0.00110 -3.13927 D6 -0.99993 0.00000 0.00000 0.00121 0.00121 -0.99872 D7 1.00231 -0.00001 0.00000 0.00110 0.00110 1.00341 D8 0.00103 0.00001 0.00000 0.00164 0.00164 0.00267 D9 2.14146 0.00001 0.00000 0.00175 0.00175 2.14321 D10 -2.13948 0.00000 0.00000 0.00164 0.00164 -2.13784 D11 3.14081 0.00000 0.00000 -0.00029 -0.00029 3.14052 D12 -0.00054 0.00000 0.00000 -0.00053 -0.00053 -0.00108 D13 -0.00058 0.00000 0.00000 -0.00048 -0.00048 -0.00106 D14 3.14125 0.00000 0.00000 -0.00073 -0.00073 3.14052 D15 -3.14151 0.00000 0.00000 0.00002 0.00002 -3.14149 D16 -0.00044 0.00001 0.00000 0.00018 0.00018 -0.00026 D17 0.00033 -0.00001 0.00000 -0.00024 -0.00024 0.00009 D18 3.14141 0.00000 0.00000 -0.00008 -0.00008 3.14133 D19 0.00163 0.00000 0.00000 0.00104 0.00104 0.00267 D20 -2.13878 -0.00001 0.00000 0.00094 0.00094 -2.13784 D21 2.14216 0.00000 0.00000 0.00105 0.00105 2.14321 D22 -3.14045 0.00000 0.00000 0.00119 0.00119 -3.13927 D23 1.00232 0.00000 0.00000 0.00110 0.00110 1.00341 D24 -0.99992 0.00001 0.00000 0.00120 0.00120 -0.99872 D25 -0.00183 0.00000 0.00000 -0.00184 -0.00184 -0.00367 D26 -2.13348 0.00000 0.00000 -0.00201 -0.00201 -2.13549 D27 2.12986 0.00000 0.00000 -0.00193 -0.00193 2.12792 D28 2.12971 0.00000 0.00000 -0.00179 -0.00179 2.12792 D29 -0.00194 0.00000 0.00000 -0.00196 -0.00196 -0.00390 D30 -2.02178 0.00000 0.00000 -0.00189 -0.00189 -2.02367 D31 -2.13362 0.00000 0.00000 -0.00187 -0.00187 -2.13549 D32 2.01791 0.00000 0.00000 -0.00204 -0.00204 2.01587 D33 -0.00193 0.00000 0.00000 -0.00196 -0.00196 -0.00390 Item Value Threshold Converged? 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0.00076977,-0.00004102,0.00032804,0.00040496,0.00002089,0.00002435,0.0 0001387,-0.00000935,-0.00006892,-0.00036586,0.00002967,0.00006633,0.00 006538,-0.00198659,0.00219307,0.00454931,-0.00633965,0.01753712,-0.038 48774,-0.00022638,0.00001536,-0.00009590,0.00030950,0.00002692,0.00060 954,0.00323696,-0.02386778,-0.00107000,0.00486725,-0.02560985,0.046154 12||0.00005859,-0.00000449,0.00007561,-0.00000400,-0.00000832,-0.00000 528,-0.00003679,0.00000420,-0.00004635,0.00001194,0.00001215,-0.000014 51,0.00003622,0.00000200,-0.00004811,-0.00001168,0.00001341,-0.0000137 5,-0.00005890,-0.00000709,0.00007241,0.00000370,-0.00000777,-0.0000051 5,0.00001495,0.00001775,-0.00000992,-0.00001400,0.00001761,-0.00001069 ,-0.00000315,-0.00000477,-0.00000028,-0.00000962,-0.00001310,0.0000045 2,0.00000234,-0.00000779,0.00000009,0.00001042,-0.00001380,0.00000141| ||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 16:22:41 2016.