Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 16-Nov-2015 ****************************************** %chk=H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.54423 -0.57383 -0.17634 C -3.03841 -0.73917 0.01674 C -2.41064 0.63255 -0.12584 C -3.02015 1.48727 1.02113 C -4.30597 1.23869 1.46319 C -5.17157 0.17188 0.74382 H -1.34833 0.56993 -0.01409 H -2.83141 -1.082 1.00897 H -2.65344 -1.44662 -0.68769 H -5.06427 -1.01315 -1.00184 H -2.44216 2.26731 1.47098 H -4.70857 1.79301 2.2851 H -6.21515 0.05777 0.95072 H -2.63385 1.05597 -1.08281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5271 estimate D2E/DX2 ! ! R2 R(1,6) 1.3403 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5153 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5549 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3822 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.5508 estimate D2E/DX2 ! ! R13 R(5,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 115.784 estimate D2E/DX2 ! ! A2 A(2,1,10) 122.1627 estimate D2E/DX2 ! ! A3 A(6,1,10) 122.0474 estimate D2E/DX2 ! ! A4 A(1,2,3) 107.3739 estimate D2E/DX2 ! ! A5 A(1,2,8) 110.0408 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.0668 estimate D2E/DX2 ! ! A7 A(3,2,8) 107.2866 estimate D2E/DX2 ! ! A8 A(3,2,9) 112.8008 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.2112 estimate D2E/DX2 ! ! A10 A(2,3,4) 105.4154 estimate D2E/DX2 ! ! A11 A(2,3,7) 110.396 estimate D2E/DX2 ! ! A12 A(2,3,14) 110.8523 estimate D2E/DX2 ! ! A13 A(4,3,7) 110.1401 estimate D2E/DX2 ! ! A14 A(4,3,14) 111.1271 estimate D2E/DX2 ! ! A15 A(7,3,14) 108.8853 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.114 estimate D2E/DX2 ! ! A17 A(3,4,11) 119.9419 estimate D2E/DX2 ! ! A18 A(5,4,11) 119.9439 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.6442 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.1666 estimate D2E/DX2 ! ! A21 A(6,5,12) 120.1783 estimate D2E/DX2 ! ! A22 A(1,6,5) 116.1018 estimate D2E/DX2 ! ! A23 A(1,6,13) 122.0008 estimate D2E/DX2 ! ! A24 A(5,6,13) 121.8748 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.1237 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 52.3353 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 172.7428 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 115.0033 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -128.5377 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -8.1302 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 26.1349 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -155.5632 estimate D2E/DX2 ! ! D9 D(10,1,6,5) -152.9932 estimate D2E/DX2 ! ! D10 D(10,1,6,13) 25.3087 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 61.9836 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -179.097 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -58.3561 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -56.2735 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 62.6459 estimate D2E/DX2 ! ! D16 D(8,2,3,14) -176.6132 estimate D2E/DX2 ! ! D17 D(9,2,3,4) -176.582 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -57.6626 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 63.0783 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -31.4157 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 148.4012 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -150.5056 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 29.3114 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 88.7432 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -91.4398 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -4.2927 estimate D2E/DX2 ! ! D27 D(3,4,5,12) 176.9076 estimate D2E/DX2 ! ! D28 D(11,4,5,6) 175.8903 estimate D2E/DX2 ! ! D29 D(11,4,5,12) -2.9094 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 8.1775 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -170.1268 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -173.023 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 8.6727 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 -4.544229 -0.573832 -0.176336 2 6 0 -3.038407 -0.739173 0.016736 3 6 0 -2.410637 0.632552 -0.125842 4 6 0 -3.020152 1.487273 1.021131 5 6 0 -4.305970 1.238690 1.463187 6 6 0 -5.171568 0.171880 0.743820 7 1 0 -1.348332 0.569930 -0.014091 8 1 0 -2.831406 -1.082000 1.008966 9 1 0 -2.653438 -1.446622 -0.687689 10 1 0 -5.064268 -1.013146 -1.001844 11 1 0 -2.442164 2.267313 1.470982 12 1 0 -4.708570 1.793007 2.285103 13 1 0 -6.215153 0.057769 0.950723 14 1 0 -2.633847 1.055973 -1.082812 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527127 0.000000 3 C 2.451557 1.515274 0.000000 4 C 2.829292 2.442582 1.554864 0.000000 5 C 2.455614 2.758782 2.546508 1.382221 0.000000 6 C 1.340272 2.430853 2.931087 2.536877 1.550751 7 H 3.398275 2.138002 1.070000 2.169836 3.373013 8 H 2.144048 1.070000 2.098696 2.576226 2.786801 9 H 2.144373 1.070000 2.167392 3.415009 3.816809 10 H 1.070000 2.284005 3.243064 3.810896 3.423764 11 H 3.899288 3.392536 2.285451 1.070000 2.128826 12 H 3.418716 3.787726 3.527011 2.131162 1.070000 13 H 2.112148 3.405755 3.995461 3.500924 2.302644 14 H 2.669743 2.143647 1.070000 2.182161 3.051474 6 7 8 9 10 6 C 0.000000 7 H 3.917908 0.000000 8 H 2.668122 2.444386 0.000000 9 H 3.318094 2.494697 1.744495 0.000000 10 H 2.112616 4.158120 3.005624 2.469554 0.000000 11 H 3.516994 2.506596 3.403361 4.300909 4.873573 12 H 2.284288 4.251283 3.663050 4.853479 4.336477 13 H 1.070000 4.987897 3.571024 4.199214 2.506774 14 H 3.249343 1.740962 2.997581 2.533670 3.192923 11 12 13 14 11 H 0.000000 12 H 2.454456 0.000000 13 H 4.403203 2.657331 0.000000 14 H 2.833012 4.023748 4.237621 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 -0.783233 -1.153844 -0.197970 2 6 0 0.608026 -1.130651 0.431298 3 6 0 1.415476 -0.073826 -0.294788 4 6 0 0.672436 1.266606 -0.032615 5 6 0 -0.700543 1.278835 0.126492 6 6 0 -1.505662 -0.033797 -0.056840 7 1 0 2.409122 -0.027483 0.099445 8 1 0 0.541819 -0.831575 1.456516 9 1 0 1.052212 -2.102527 0.376033 10 1 0 -1.153319 -2.004827 -0.730665 11 1 0 1.225248 2.180754 0.027648 12 1 0 -1.207125 2.192964 0.355930 13 1 0 -2.574913 -0.039963 -0.096398 14 1 0 1.467960 -0.287282 -1.341966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1639670 4.8774114 2.7472984 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 131.9677361060 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) = 0.675882885013E-01 A.U. after 12 cycles NFock= 11 Conv=0.89D-08 -V/T= 1.0034 ********************************************************************** 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 -- -1.41334 -1.15048 -1.13405 -0.87990 -0.81451 Alpha occ. eigenvalues -- -0.67264 -0.63471 -0.55034 -0.52852 -0.51395 Alpha occ. eigenvalues -- -0.49545 -0.47558 -0.44161 -0.42154 -0.39265 Alpha occ. eigenvalues -- -0.32630 Alpha virt. eigenvalues -- 0.01557 0.07123 0.13935 0.14275 0.14785 Alpha virt. eigenvalues -- 0.15870 0.16625 0.17122 0.17758 0.18265 Alpha virt. eigenvalues -- 0.18515 0.19258 0.20021 0.20867 0.20970 Alpha virt. eigenvalues -- 0.22318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169496 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.128953 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.123265 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169830 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.143113 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143989 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913710 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.907257 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.916750 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.867702 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872500 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871350 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.865908 0.000000 14 H 0.000000 0.906177 Mulliken charges: 1 1 C -0.169496 2 C -0.128953 3 C -0.123265 4 C -0.169830 5 C -0.143113 6 C -0.143989 7 H 0.086290 8 H 0.092743 9 H 0.083250 10 H 0.132298 11 H 0.127500 12 H 0.128650 13 H 0.134092 14 H 0.093823 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037198 2 C 0.047039 3 C 0.056849 4 C -0.042330 5 C -0.014463 6 C -0.009897 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2680 Y= -0.0937 Z= -0.0245 Tot= 0.2849 N-N= 1.319677361060D+02 E-N=-2.219367610206D+02 KE=-2.017239183787D+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 0.028687371 0.001388109 0.024021753 2 6 -0.039301088 0.032435821 -0.030786968 3 6 -0.036900162 0.013630537 0.060106391 4 6 -0.048768472 -0.040832972 -0.019729131 5 6 0.020685616 -0.047117702 -0.052710865 6 6 0.053179229 0.051427281 0.025448580 7 1 0.034432690 -0.000418175 0.005489855 8 1 0.003748903 -0.016744424 0.034181540 9 1 0.013468917 -0.020876906 -0.024190288 10 1 -0.004249719 -0.018330893 -0.009929825 11 1 0.013023796 0.011178191 0.003112503 12 1 -0.012088114 0.005990564 0.010948175 13 1 -0.017138045 0.010975270 0.003339856 14 1 -0.008780921 0.017295299 -0.029301576 ------------------------------------------------------------------- Cartesian Forces: Max 0.060106391 RMS 0.027897987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065433357 RMS 0.015051283 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 --- 0.00641 0.00863 0.00989 0.01269 0.01518 Eigenvalues --- 0.01677 0.01918 0.04398 0.04916 0.05743 Eigenvalues --- 0.06657 0.08024 0.08177 0.08553 0.11261 Eigenvalues --- 0.15989 0.15997 0.15998 0.16000 0.18249 Eigenvalues --- 0.18960 0.21995 0.26558 0.27056 0.28521 Eigenvalues --- 0.29686 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.46714 Eigenvalues --- 0.54966 RFO step: Lambda=-4.88536791D-02 EMin= 6.40552050D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.852 Iteration 1 RMS(Cart)= 0.05171488 RMS(Int)= 0.00136475 Iteration 2 RMS(Cart)= 0.00153773 RMS(Int)= 0.00038813 Iteration 3 RMS(Cart)= 0.00000115 RMS(Int)= 0.00038812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88585 -0.02702 0.00000 -0.05909 -0.05948 2.82637 R2 2.53275 0.00738 0.00000 0.01341 0.01340 2.54615 R3 2.02201 0.01725 0.00000 0.03491 0.03491 2.05691 R4 2.86345 0.00349 0.00000 0.01757 0.01759 2.88104 R5 2.02201 0.03779 0.00000 0.07645 0.07645 2.09846 R6 2.02201 0.03457 0.00000 0.06995 0.06995 2.09196 R7 2.93827 -0.03722 0.00000 -0.10471 -0.10475 2.83352 R8 2.02201 0.03478 0.00000 0.07037 0.07037 2.09238 R9 2.02201 0.03488 0.00000 0.07058 0.07058 2.09258 R10 2.61202 -0.04514 0.00000 -0.07934 -0.07915 2.53287 R11 2.02201 0.01649 0.00000 0.03337 0.03337 2.05538 R12 2.93050 -0.06543 0.00000 -0.17785 -0.17759 2.75291 R13 2.02201 0.01606 0.00000 0.03250 0.03250 2.05450 R14 2.02201 0.01619 0.00000 0.03276 0.03276 2.05476 A1 2.02081 -0.00458 0.00000 0.01107 0.00958 2.03040 A2 2.13214 -0.00458 0.00000 -0.03396 -0.03352 2.09862 A3 2.13013 0.00911 0.00000 0.02239 0.02283 2.15296 A4 1.87403 -0.00857 0.00000 -0.00939 -0.01062 1.86340 A5 1.92057 -0.00186 0.00000 -0.02705 -0.02719 1.89339 A6 1.92103 0.00482 0.00000 0.01855 0.01926 1.94029 A7 1.87250 0.00012 0.00000 0.00103 0.00129 1.87379 A8 1.96875 0.00658 0.00000 0.01690 0.01682 1.98557 A9 1.90610 -0.00142 0.00000 -0.00180 -0.00187 1.90422 A10 1.83985 -0.00193 0.00000 0.01266 0.01275 1.85260 A11 1.92677 0.00088 0.00000 0.00588 0.00581 1.93258 A12 1.93474 0.00334 0.00000 0.00897 0.00903 1.94377 A13 1.92231 0.00092 0.00000 -0.00281 -0.00261 1.91970 A14 1.93953 -0.00345 0.00000 -0.02910 -0.02951 1.91002 A15 1.90041 0.00021 0.00000 0.00442 0.00424 1.90464 A16 2.09638 0.00796 0.00000 0.01541 0.01502 2.11141 A17 2.09338 -0.00969 0.00000 -0.03099 -0.03087 2.06251 A18 2.09342 0.00173 0.00000 0.01563 0.01574 2.10916 A19 2.08818 0.00764 0.00000 0.01485 0.01467 2.10285 A20 2.09730 0.00264 0.00000 0.01889 0.01874 2.11604 A21 2.09751 -0.01036 0.00000 -0.03432 -0.03443 2.06307 A22 2.02636 0.00324 0.00000 0.02342 0.02302 2.04938 A23 2.12932 0.00788 0.00000 0.02675 0.02694 2.15626 A24 2.12712 -0.01116 0.00000 -0.05017 -0.04995 2.07716 D1 -1.11917 0.01256 0.00000 0.10754 0.10677 -1.01239 D2 0.91342 0.00690 0.00000 0.08911 0.08867 1.00209 D3 3.01493 0.00702 0.00000 0.08146 0.08099 3.09592 D4 2.00719 0.00940 0.00000 0.07123 0.07097 2.07816 D5 -2.24341 0.00373 0.00000 0.05280 0.05287 -2.19054 D6 -0.14190 0.00386 0.00000 0.04515 0.04519 -0.09671 D7 0.45614 -0.00288 0.00000 -0.07653 -0.07757 0.37857 D8 -2.71509 -0.00448 0.00000 -0.07748 -0.07809 -2.79318 D9 -2.67023 0.00041 0.00000 -0.03972 -0.04000 -2.71024 D10 0.44172 -0.00120 0.00000 -0.04068 -0.04052 0.40120 D11 1.08182 -0.00591 0.00000 -0.04474 -0.04547 1.03635 D12 -3.12583 -0.00548 0.00000 -0.03771 -0.03800 3.11936 D13 -1.01851 -0.00243 0.00000 -0.02233 -0.02262 -1.04113 D14 -0.98216 0.00066 0.00000 -0.00873 -0.00909 -0.99125 D15 1.09338 0.00109 0.00000 -0.00169 -0.00162 1.09176 D16 -3.08248 0.00415 0.00000 0.01369 0.01376 -3.06872 D17 -3.08194 -0.00164 0.00000 -0.01742 -0.01799 -3.09993 D18 -1.00640 -0.00121 0.00000 -0.01039 -0.01052 -1.01693 D19 1.10092 0.00185 0.00000 0.00499 0.00485 1.10578 D20 -0.54831 -0.00174 0.00000 -0.01004 -0.00989 -0.55820 D21 2.59009 0.00014 0.00000 0.00906 0.00916 2.59925 D22 -2.62682 -0.00216 0.00000 -0.02280 -0.02281 -2.64963 D23 0.51158 -0.00027 0.00000 -0.00370 -0.00375 0.50783 D24 1.54886 -0.00077 0.00000 -0.00738 -0.00754 1.54132 D25 -1.59593 0.00111 0.00000 0.01172 0.01151 -1.58441 D26 -0.07492 -0.00026 0.00000 0.00290 0.00314 -0.07178 D27 3.08762 0.00398 0.00000 0.03570 0.03622 3.12384 D28 3.06986 -0.00212 0.00000 -0.01612 -0.01634 3.05353 D29 -0.05078 0.00212 0.00000 0.01668 0.01674 -0.03404 D30 0.14272 0.00537 0.00000 0.05010 0.04991 0.19264 D31 -2.96927 0.00662 0.00000 0.04964 0.04906 -2.92021 D32 -3.01982 0.00129 0.00000 0.01795 0.01845 -3.00137 D33 0.15137 0.00254 0.00000 0.01748 0.01759 0.16896 Item Value Threshold Converged? Maximum Force 0.065433 0.000450 NO RMS Force 0.015051 0.000300 NO Maximum Displacement 0.237131 0.001800 NO RMS Displacement 0.052090 0.001200 NO Predicted change in Energy=-2.764854D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.521982 -0.590939 -0.143973 2 6 0 -3.041852 -0.750398 0.000126 3 6 0 -2.437252 0.645527 -0.100888 4 6 0 -3.047543 1.445696 1.010674 5 6 0 -4.298124 1.204464 1.428231 6 6 0 -5.126009 0.216138 0.749986 7 1 0 -1.337428 0.606005 0.020793 8 1 0 -2.826544 -1.131682 1.020607 9 1 0 -2.642247 -1.464641 -0.745301 10 1 0 -5.047868 -1.073144 -0.965978 11 1 0 -2.452836 2.238086 1.459496 12 1 0 -4.739122 1.770989 2.244666 13 1 0 -6.191266 0.183253 0.965490 14 1 0 -2.678067 1.120257 -1.071896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495653 0.000000 3 C 2.424212 1.524582 0.000000 4 C 2.766778 2.417451 1.499432 0.000000 5 C 2.396959 2.727488 2.472540 1.340335 0.000000 6 C 1.347362 2.416649 2.852678 2.428948 1.456777 7 H 3.406054 2.178374 1.107241 2.146961 3.332380 8 H 2.126772 1.110458 2.137234 2.586855 2.790929 9 H 2.158322 1.107018 2.215875 3.423124 3.819724 10 H 1.088472 2.249805 3.243074 3.775316 3.388489 11 H 3.854331 3.377534 2.229638 1.087658 2.115287 12 H 3.366222 3.778370 3.473743 2.118960 1.087196 13 H 2.148672 3.423805 3.929819 3.388037 2.200225 14 H 2.681279 2.186532 1.107347 2.139982 2.980321 6 7 8 9 10 6 C 0.000000 7 H 3.877765 0.000000 8 H 2.679066 2.497328 0.000000 9 H 3.351115 2.564571 1.806448 0.000000 10 H 2.147763 4.190540 2.980642 2.447240 0.000000 11 H 3.426008 2.444932 3.418716 4.313606 4.856065 12 H 2.191190 4.227804 3.685346 4.879148 4.300309 13 H 1.087334 4.962954 3.612955 4.270585 2.572248 14 H 3.182626 1.804366 3.077636 2.605695 3.230818 11 12 13 14 11 H 0.000000 12 H 2.462068 0.000000 13 H 4.294443 2.503181 0.000000 14 H 2.776368 3.958660 4.167912 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 -0.504646 -1.283125 -0.175529 2 6 0 0.843189 -0.990780 0.403136 3 6 0 1.359559 0.261891 -0.295811 4 6 0 0.357668 1.340751 -0.011959 5 6 0 -0.943110 1.052846 0.134957 6 6 0 -1.426491 -0.306548 -0.066518 7 1 0 2.351263 0.552068 0.102062 8 1 0 0.718425 -0.742699 1.478313 9 1 0 1.516830 -1.864143 0.308626 10 1 0 -0.686470 -2.222549 -0.694367 11 1 0 0.713043 2.366419 0.056701 12 1 0 -1.670900 1.829382 0.357017 13 1 0 -2.496967 -0.478953 -0.148074 14 1 0 1.437761 0.110263 -1.389937 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2961707 5.0770428 2.8408453 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 132.8117012830 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993930 -0.006239 -0.001968 -0.109823 Ang= -12.63 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) = 0.430598246373E-01 A.U. after 12 cycles NFock= 11 Conv=0.20D-08 -V/T= 1.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000419361 -0.002909961 0.006578258 2 6 -0.006122916 0.010136487 -0.018347078 3 6 -0.003815527 -0.002383431 0.018270676 4 6 0.004401360 0.000744999 -0.006503014 5 6 -0.006574135 -0.006729707 0.002280219 6 6 0.006163655 0.004317423 -0.001352363 7 1 0.007771808 -0.000964743 -0.000510466 8 1 0.002644357 -0.007788569 0.006628409 9 1 0.004439186 -0.001102543 -0.005121737 10 1 -0.002118863 -0.011010452 0.001922381 11 1 0.006325970 0.005214833 0.001181890 12 1 -0.005109408 0.004046253 0.006455016 13 1 -0.007667397 0.005097402 -0.003204772 14 1 -0.000757451 0.003332009 -0.008277418 ------------------------------------------------------------------- Cartesian Forces: Max 0.018347078 RMS 0.006500828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013528405 RMS 0.003905406 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= -2.45D-02 DEPred=-2.76D-02 R= 8.87D-01 TightC=F SS= 1.41D+00 RLast= 3.92D-01 DXNew= 5.0454D-01 1.1751D+00 Trust test= 8.87D-01 RLast= 3.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00644 0.00877 0.00983 0.01305 0.01535 Eigenvalues --- 0.01669 0.01949 0.04299 0.04686 0.05716 Eigenvalues --- 0.06636 0.08055 0.08365 0.08585 0.11255 Eigenvalues --- 0.15874 0.15976 0.15978 0.16083 0.18868 Eigenvalues --- 0.19171 0.21988 0.26514 0.28153 0.29526 Eigenvalues --- 0.32881 0.33805 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37868 0.53209 Eigenvalues --- 0.57104 RFO step: Lambda=-1.10169455D-02 EMin= 6.44289902D-03 Quartic linear search produced a step of 0.14661. Iteration 1 RMS(Cart)= 0.07631955 RMS(Int)= 0.00360316 Iteration 2 RMS(Cart)= 0.00428041 RMS(Int)= 0.00160002 Iteration 3 RMS(Cart)= 0.00000996 RMS(Int)= 0.00160000 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00160000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82637 0.00154 -0.00872 0.01530 0.00476 2.83113 R2 2.54615 0.00635 0.00196 0.01441 0.01579 2.56193 R3 2.05691 0.00445 0.00512 0.01019 0.01530 2.07222 R4 2.88104 0.00210 0.00258 0.01141 0.01413 2.89517 R5 2.09846 0.00928 0.01121 0.02096 0.03217 2.13063 R6 2.09196 0.00576 0.01026 0.01130 0.02156 2.11352 R7 2.83352 0.00135 -0.01536 0.00712 -0.00798 2.82554 R8 2.09238 0.00770 0.01032 0.01686 0.02718 2.11956 R9 2.09258 0.00885 0.01035 0.02017 0.03052 2.12310 R10 2.53287 0.01353 -0.01160 0.03029 0.01983 2.55269 R11 2.05538 0.00775 0.00489 0.01982 0.02471 2.08009 R12 2.75291 0.00287 -0.02604 0.02425 -0.00084 2.75207 R13 2.05450 0.00903 0.00476 0.02359 0.02835 2.08286 R14 2.05476 0.00672 0.00480 0.01691 0.02171 2.07648 A1 2.03040 0.00145 0.00141 0.03370 0.02855 2.05894 A2 2.09862 -0.00277 -0.00491 -0.02777 -0.02974 2.06888 A3 2.15296 0.00122 0.00335 -0.00694 -0.00041 2.15255 A4 1.86340 0.00252 -0.00156 0.04942 0.04233 1.90574 A5 1.89339 -0.00144 -0.00399 -0.01588 -0.01961 1.87378 A6 1.94029 0.00124 0.00282 0.01586 0.02159 1.96188 A7 1.87379 -0.00178 0.00019 -0.00745 -0.00530 1.86849 A8 1.98557 -0.00014 0.00247 -0.02028 -0.01789 1.96768 A9 1.90422 -0.00054 -0.00027 -0.02164 -0.02283 1.88139 A10 1.85260 0.00420 0.00187 0.04870 0.04889 1.90149 A11 1.93258 -0.00115 0.00085 -0.01143 -0.01152 1.92106 A12 1.94377 -0.00174 0.00132 -0.01978 -0.01772 1.92605 A13 1.91970 0.00059 -0.00038 0.01942 0.02036 1.94006 A14 1.91002 -0.00185 -0.00433 -0.01837 -0.02313 1.88689 A15 1.90464 0.00003 0.00062 -0.01672 -0.01653 1.88811 A16 2.11141 -0.00179 0.00220 -0.00945 -0.00930 2.10210 A17 2.06251 -0.00212 -0.00453 -0.01236 -0.01612 2.04639 A18 2.10916 0.00391 0.00231 0.02135 0.02436 2.13351 A19 2.10285 -0.00185 0.00215 -0.00383 -0.00286 2.09999 A20 2.11604 0.00251 0.00275 0.00949 0.01284 2.12888 A21 2.06307 -0.00067 -0.00505 -0.00538 -0.00989 2.05318 A22 2.04938 0.00208 0.00337 0.03401 0.03387 2.08325 A23 2.15626 -0.00020 0.00395 -0.01579 -0.01012 2.14614 A24 2.07716 -0.00190 -0.00732 -0.01801 -0.02356 2.05360 D1 -1.01239 0.00733 0.01565 0.18977 0.20499 -0.80740 D2 1.00209 0.00584 0.01300 0.19864 0.21046 1.21255 D3 3.09592 0.00501 0.01187 0.17145 0.18267 -3.00459 D4 2.07816 0.00520 0.01041 0.16834 0.17820 2.25636 D5 -2.19054 0.00371 0.00775 0.17722 0.18366 -2.00688 D6 -0.09671 0.00288 0.00662 0.15003 0.15588 0.05917 D7 0.37857 -0.00506 -0.01137 -0.14760 -0.16132 0.21725 D8 -2.79318 -0.00589 -0.01145 -0.13985 -0.15279 -2.94597 D9 -2.71024 -0.00273 -0.00586 -0.12482 -0.13226 -2.84250 D10 0.40120 -0.00356 -0.00594 -0.11707 -0.12373 0.27747 D11 1.03635 -0.00339 -0.00667 -0.08989 -0.09900 0.93735 D12 3.11936 -0.00080 -0.00557 -0.04374 -0.05061 3.06874 D13 -1.04113 -0.00275 -0.00332 -0.08651 -0.09060 -1.13173 D14 -0.99125 -0.00210 -0.00133 -0.09241 -0.09474 -1.08598 D15 1.09176 0.00048 -0.00024 -0.04626 -0.04634 1.04541 D16 -3.06872 -0.00147 0.00202 -0.08903 -0.08634 3.12813 D17 -3.09993 -0.00009 -0.00264 -0.04723 -0.05206 3.13119 D18 -1.01693 0.00249 -0.00154 -0.00108 -0.00367 -1.02060 D19 1.10578 0.00054 0.00071 -0.04385 -0.04366 1.06211 D20 -0.55820 0.00103 -0.00145 -0.00355 -0.00454 -0.56274 D21 2.59925 0.00141 0.00134 0.02888 0.03056 2.62981 D22 -2.64963 -0.00037 -0.00334 -0.02894 -0.03298 -2.68261 D23 0.50783 0.00001 -0.00055 0.00349 0.00212 0.50994 D24 1.54132 0.00038 -0.00111 -0.00891 -0.01059 1.53073 D25 -1.58441 0.00076 0.00169 0.02352 0.02451 -1.55990 D26 -0.07178 0.00111 0.00046 0.04027 0.04121 -0.03057 D27 3.12384 0.00131 0.00531 0.03435 0.03963 -3.11971 D28 3.05353 0.00066 -0.00240 0.00665 0.00393 3.05746 D29 -0.03404 0.00087 0.00245 0.00074 0.00235 -0.03168 D30 0.19264 0.00061 0.00732 0.03646 0.04307 0.23571 D31 -2.92021 0.00137 0.00719 0.02909 0.03482 -2.88540 D32 -3.00137 0.00051 0.00270 0.04265 0.04526 -2.95611 D33 0.16896 0.00127 0.00258 0.03528 0.03701 0.20597 Item Value Threshold Converged? Maximum Force 0.013528 0.000450 NO RMS Force 0.003905 0.000300 NO Maximum Displacement 0.302598 0.001800 NO RMS Displacement 0.076569 0.001200 NO Predicted change in Energy=-8.541839D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533631 -0.646629 -0.091768 2 6 0 -3.039989 -0.754740 -0.048627 3 6 0 -2.432643 0.651722 -0.062784 4 6 0 -3.039458 1.453745 1.043645 5 6 0 -4.316828 1.236418 1.425514 6 6 0 -5.130907 0.243628 0.738093 7 1 0 -1.317948 0.590715 0.045709 8 1 0 -2.765047 -1.223771 0.939112 9 1 0 -2.636187 -1.408224 -0.861511 10 1 0 -5.079946 -1.233272 -0.840003 11 1 0 -2.420803 2.248354 1.488034 12 1 0 -4.795753 1.826335 2.223934 13 1 0 -6.216385 0.268399 0.907026 14 1 0 -2.662614 1.166932 -1.034340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498170 0.000000 3 C 2.469961 1.532060 0.000000 4 C 2.816609 2.463832 1.495209 0.000000 5 C 2.427965 2.787135 2.471246 1.350826 0.000000 6 C 1.355716 2.446958 2.844042 2.435550 1.456332 7 H 3.448266 2.187367 1.121623 2.168939 3.363641 8 H 2.126898 1.127480 2.152153 2.693570 2.949092 9 H 2.184680 1.118427 2.218733 3.461664 3.879326 10 H 1.096570 2.239798 3.341480 3.864167 3.437191 11 H 3.916726 3.429766 2.225850 1.100735 2.150078 12 H 3.398049 3.861242 3.491860 2.148600 1.102201 13 H 2.160215 3.471250 3.924816 3.393608 2.194130 14 H 2.770948 2.192457 1.123499 2.131266 2.965154 6 7 8 9 10 6 C 0.000000 7 H 3.890825 0.000000 8 H 2.791229 2.486890 0.000000 9 H 3.392783 2.560578 1.814627 0.000000 10 H 2.161994 4.273645 2.919606 2.450108 0.000000 11 H 3.453404 2.458528 3.532063 4.351702 4.961100 12 H 2.196592 4.285622 3.882999 4.964481 4.339317 13 H 1.098825 4.984019 3.760231 4.330890 2.568778 14 H 3.175921 1.818422 3.101688 2.581085 3.412073 11 12 13 14 11 H 0.000000 12 H 2.521912 0.000000 13 H 4.320212 2.485881 0.000000 14 H 2.755052 3.949867 4.147958 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 -0.364530 -1.362720 -0.120630 2 6 0 0.988870 -0.914161 0.339389 3 6 0 1.306959 0.448319 -0.284850 4 6 0 0.190747 1.394976 0.021029 5 6 0 -1.077832 0.944303 0.132078 6 6 0 -1.379081 -0.464276 -0.082531 7 1 0 2.283907 0.833533 0.109131 8 1 0 0.931458 -0.761496 1.455009 9 1 0 1.781740 -1.677142 0.139150 10 1 0 -0.468174 -2.371273 -0.538417 11 1 0 0.443348 2.463445 0.099661 12 1 0 -1.922338 1.622382 0.336683 13 1 0 -2.431713 -0.744630 -0.226696 14 1 0 1.390975 0.356548 -1.401438 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1593896 5.0594903 2.7621289 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 132.0873626794 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998126 -0.005381 -0.005345 -0.060718 Ang= -7.02 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) = 0.349630924759E-01 A.U. after 12 cycles NFock= 11 Conv=0.46D-08 -V/T= 1.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002160764 0.011928864 0.005635881 2 6 -0.003780163 0.007950035 -0.001196361 3 6 -0.003142730 -0.005540425 0.005215231 4 6 -0.005573374 -0.000838188 -0.001246958 5 6 0.004246977 -0.000240426 -0.000211801 6 6 0.007029017 -0.006444623 -0.005934148 7 1 -0.002290382 -0.000235827 0.000285128 8 1 0.000588300 -0.002788273 -0.002309726 9 1 -0.000894555 0.004299657 -0.000629250 10 1 -0.000306671 -0.005673103 0.006192076 11 1 -0.000918103 -0.001973355 -0.000686165 12 1 0.001054587 -0.001422761 -0.001378445 13 1 0.000313743 0.001923605 -0.003320595 14 1 0.001512591 -0.000945182 -0.000414869 ------------------------------------------------------------------- Cartesian Forces: Max 0.011928864 RMS 0.003905440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012620657 RMS 0.002609960 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.10D-03 DEPred=-8.54D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 6.05D-01 DXNew= 8.4853D-01 1.8161D+00 Trust test= 9.48D-01 RLast= 6.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00617 0.00783 0.00902 0.01336 0.01521 Eigenvalues --- 0.01689 0.01837 0.04019 0.04501 0.05697 Eigenvalues --- 0.06473 0.08388 0.08724 0.08938 0.11622 Eigenvalues --- 0.15827 0.15950 0.15975 0.16169 0.19591 Eigenvalues --- 0.19754 0.21933 0.26519 0.28153 0.29707 Eigenvalues --- 0.32902 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37787 0.38034 0.53151 Eigenvalues --- 0.66485 RFO step: Lambda=-6.70762366D-03 EMin= 6.17118661D-03 Quartic linear search produced a step of 0.59236. Iteration 1 RMS(Cart)= 0.07790110 RMS(Int)= 0.01893278 Iteration 2 RMS(Cart)= 0.01414898 RMS(Int)= 0.00194503 Iteration 3 RMS(Cart)= 0.00028988 RMS(Int)= 0.00191722 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00191722 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83113 -0.00737 0.00282 -0.03158 -0.03077 2.80036 R2 2.56193 -0.01262 0.00935 -0.03409 -0.02540 2.53653 R3 2.07222 -0.00104 0.00907 -0.00758 0.00149 2.07371 R4 2.89517 -0.00926 0.00837 -0.03903 -0.03082 2.86435 R5 2.13063 -0.00072 0.01905 -0.01054 0.00852 2.13914 R6 2.11352 -0.00238 0.01277 -0.01433 -0.00155 2.11197 R7 2.82554 -0.00401 -0.00473 -0.01772 -0.02219 2.80334 R8 2.11956 -0.00224 0.01610 -0.01502 0.00108 2.12064 R9 2.12310 -0.00038 0.01808 -0.00887 0.00921 2.13232 R10 2.55269 -0.00744 0.01174 -0.02758 -0.01436 2.53833 R11 2.08009 -0.00222 0.01464 -0.01397 0.00067 2.08076 R12 2.75207 -0.00276 -0.00050 -0.01472 -0.01401 2.73806 R13 2.08286 -0.00222 0.01680 -0.01475 0.00205 2.08491 R14 2.07648 -0.00078 0.01286 -0.00797 0.00490 2.08137 A1 2.05894 0.00130 0.01691 0.01695 0.02516 2.08410 A2 2.06888 -0.00065 -0.01762 -0.00199 -0.01725 2.05163 A3 2.15255 -0.00056 -0.00024 -0.00723 -0.00516 2.14739 A4 1.90574 0.00090 0.02508 0.01619 0.03399 1.93973 A5 1.87378 -0.00057 -0.01162 0.00847 -0.00311 1.87066 A6 1.96188 0.00042 0.01279 -0.01246 0.00416 1.96604 A7 1.86849 0.00042 -0.00314 0.02055 0.01949 1.88798 A8 1.96768 -0.00121 -0.01060 -0.03001 -0.03967 1.92801 A9 1.88139 0.00005 -0.01353 0.00049 -0.01400 1.86739 A10 1.90149 -0.00010 0.02896 0.01309 0.03892 1.94041 A11 1.92106 -0.00027 -0.00682 -0.00914 -0.01650 1.90456 A12 1.92605 -0.00024 -0.01050 -0.00372 -0.01341 1.91264 A13 1.94006 0.00067 0.01206 -0.00120 0.01272 1.95279 A14 1.88689 0.00016 -0.01370 0.00645 -0.00719 1.87970 A15 1.88811 -0.00022 -0.00979 -0.00543 -0.01599 1.87212 A16 2.10210 -0.00058 -0.00551 0.00365 -0.00425 2.09785 A17 2.04639 0.00005 -0.00955 0.00166 -0.00683 2.03956 A18 2.13351 0.00053 0.01443 -0.00439 0.01103 2.14455 A19 2.09999 -0.00085 -0.00170 -0.00314 -0.00643 2.09356 A20 2.12888 0.00041 0.00760 -0.00078 0.00728 2.13616 A21 2.05318 0.00045 -0.00586 0.00564 0.00023 2.05341 A22 2.08325 0.00061 0.02007 0.00370 0.01957 2.10283 A23 2.14614 -0.00089 -0.00600 -0.00942 -0.01337 2.13277 A24 2.05360 0.00028 -0.01396 0.00583 -0.00605 2.04756 D1 -0.80740 0.00146 0.12143 0.05901 0.17995 -0.62745 D2 1.21255 0.00211 0.12467 0.09610 0.21959 1.43214 D3 -3.00459 0.00205 0.10821 0.09489 0.20286 -2.80173 D4 2.25636 0.00256 0.10556 0.16542 0.27005 2.52641 D5 -2.00688 0.00321 0.10879 0.20250 0.30969 -1.69719 D6 0.05917 0.00315 0.09234 0.20130 0.29296 0.35213 D7 0.21725 -0.00171 -0.09556 -0.03259 -0.13016 0.08709 D8 -2.94597 -0.00200 -0.09051 -0.02601 -0.11793 -3.06390 D9 -2.84250 -0.00286 -0.07835 -0.14481 -0.22498 -3.06748 D10 0.27747 -0.00315 -0.07329 -0.13823 -0.21275 0.06472 D11 0.93735 -0.00121 -0.05864 -0.04811 -0.10881 0.82854 D12 3.06874 -0.00062 -0.02998 -0.04694 -0.07810 2.99064 D13 -1.13173 -0.00121 -0.05367 -0.06175 -0.11564 -1.24737 D14 -1.08598 -0.00123 -0.05612 -0.07735 -0.13455 -1.22054 D15 1.04541 -0.00063 -0.02745 -0.07618 -0.10385 0.94157 D16 3.12813 -0.00122 -0.05114 -0.09099 -0.14138 2.98674 D17 3.13119 -0.00086 -0.03084 -0.07389 -0.10706 3.02413 D18 -1.02060 -0.00027 -0.00217 -0.07272 -0.07635 -1.09695 D19 1.06211 -0.00086 -0.02586 -0.08753 -0.11389 0.94822 D20 -0.56274 0.00025 -0.00269 0.01006 0.00801 -0.55474 D21 2.62981 0.00015 0.01810 -0.00965 0.00889 2.63870 D22 -2.68261 0.00022 -0.01954 0.01355 -0.00655 -2.68916 D23 0.50994 0.00012 0.00125 -0.00615 -0.00566 0.50428 D24 1.53073 0.00000 -0.00627 0.01689 0.01008 1.54081 D25 -1.55990 -0.00010 0.01452 -0.00282 0.01096 -1.54894 D26 -0.03057 0.00053 0.02441 0.01925 0.04388 0.01331 D27 -3.11971 0.00031 0.02348 -0.02052 0.00238 -3.11733 D28 3.05746 0.00062 0.00233 0.04017 0.04237 3.09983 D29 -0.03168 0.00040 0.00139 0.00040 0.00087 -0.03081 D30 0.23571 0.00031 0.02551 -0.00953 0.01492 0.25063 D31 -2.88540 0.00060 0.02062 -0.01557 0.00338 -2.88201 D32 -2.95611 0.00053 0.02681 0.02837 0.05470 -2.90141 D33 0.20597 0.00082 0.02192 0.02233 0.04316 0.24913 Item Value Threshold Converged? Maximum Force 0.012621 0.000450 NO RMS Force 0.002610 0.000300 NO Maximum Displacement 0.387935 0.001800 NO RMS Displacement 0.088266 0.001200 NO Predicted change in Energy=-4.739628D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.529193 -0.664154 -0.044350 2 6 0 -3.049576 -0.733550 -0.087999 3 6 0 -2.435314 0.650680 -0.024074 4 6 0 -3.045341 1.458118 1.060628 5 6 0 -4.332119 1.273155 1.398646 6 6 0 -5.123119 0.270878 0.713716 7 1 0 -1.324198 0.554434 0.100348 8 1 0 -2.714790 -1.310940 0.826294 9 1 0 -2.670969 -1.288224 -0.981326 10 1 0 -5.089455 -1.400204 -0.634717 11 1 0 -2.411341 2.231071 1.522133 12 1 0 -4.828442 1.868523 2.183783 13 1 0 -6.216575 0.319040 0.836804 14 1 0 -2.617709 1.190787 -0.997853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481887 0.000000 3 C 2.472555 1.515750 0.000000 4 C 2.815463 2.474424 1.483465 0.000000 5 C 2.423684 2.807472 2.451423 1.343229 0.000000 6 C 1.342273 2.439509 2.812983 2.418067 1.448920 7 H 3.431893 2.161321 1.122196 2.168206 3.354061 8 H 2.113862 1.131986 2.156198 2.798546 3.101756 9 H 2.172644 1.117604 2.175135 3.442692 3.870963 10 H 1.097358 2.214596 3.409321 3.901615 3.443105 11 H 3.914268 3.433489 2.211101 1.101090 2.149940 12 H 3.386530 3.885376 3.476325 2.146941 1.103286 13 H 2.142513 3.463105 3.892175 3.377028 2.185676 14 H 2.829089 2.171961 1.128374 2.119358 2.947744 6 7 8 9 10 6 C 0.000000 7 H 3.858552 0.000000 8 H 2.883551 2.437287 0.000000 9 H 3.364076 2.525708 1.808294 0.000000 10 H 2.147537 4.305589 2.789544 2.445763 0.000000 11 H 3.442330 2.452440 3.622446 4.326679 5.001045 12 H 2.190982 4.283369 4.052072 4.963634 4.323962 13 H 1.101416 4.953093 3.862570 4.296536 2.528156 14 H 3.170611 1.812226 3.097673 2.479638 3.599254 11 12 13 14 11 H 0.000000 12 H 2.532114 0.000000 13 H 4.313392 2.478339 0.000000 14 H 2.734064 3.933125 4.132523 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 -0.104291 -1.406273 -0.078708 2 6 0 1.159432 -0.717729 0.274703 3 6 0 1.177809 0.700017 -0.261164 4 6 0 -0.089548 1.406294 0.048107 5 6 0 -1.244465 0.723685 0.115010 6 6 0 -1.251260 -0.709318 -0.099059 7 1 0 2.069523 1.239014 0.155552 8 1 0 1.208901 -0.668786 1.404549 9 1 0 2.064464 -1.276780 -0.067960 10 1 0 -0.052291 -2.479393 -0.302101 11 1 0 -0.034001 2.499793 0.164621 12 1 0 -2.210621 1.215359 0.320043 13 1 0 -2.225685 -1.188027 -0.284669 14 1 0 1.293648 0.678759 -1.383375 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1722492 5.1377077 2.7560192 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 132.3086480624 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995280 -0.004510 -0.004005 -0.096862 Ang= -11.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.301721746339E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001383555 -0.001181965 -0.002867839 2 6 0.005024216 -0.004650662 0.003453788 3 6 0.004952290 0.000947677 -0.004738695 4 6 0.002356861 0.004266333 0.001638199 5 6 -0.001275028 0.004039036 0.005093668 6 6 -0.008611181 -0.000339043 0.001375812 7 1 -0.001175641 0.001264510 0.001489610 8 1 0.000069813 -0.000562468 -0.002967900 9 1 -0.001597407 0.000774922 -0.002018531 10 1 -0.000502187 -0.001538604 0.001827751 11 1 -0.001486750 -0.001347820 -0.000120194 12 1 0.001217518 -0.001182894 -0.002046715 13 1 0.000901499 0.000370355 -0.000830799 14 1 0.001509553 -0.000859379 0.000711846 ------------------------------------------------------------------- Cartesian Forces: Max 0.008611181 RMS 0.002710177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005834763 RMS 0.001660550 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= -4.79D-03 DEPred=-4.74D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 7.96D-01 DXNew= 1.4270D+00 2.3889D+00 Trust test= 1.01D+00 RLast= 7.96D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00486 0.00753 0.00884 0.01338 0.01561 Eigenvalues --- 0.01634 0.01758 0.03873 0.04394 0.05641 Eigenvalues --- 0.06234 0.08785 0.09056 0.09330 0.11890 Eigenvalues --- 0.15876 0.15991 0.15999 0.16164 0.20036 Eigenvalues --- 0.20441 0.21954 0.26551 0.28592 0.30463 Eigenvalues --- 0.34267 0.36545 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37260 0.37728 0.38190 0.53150 Eigenvalues --- 0.73798 RFO step: Lambda=-1.98324099D-03 EMin= 4.86102361D-03 Quartic linear search produced a step of 0.28173. Iteration 1 RMS(Cart)= 0.06359444 RMS(Int)= 0.00242408 Iteration 2 RMS(Cart)= 0.00260831 RMS(Int)= 0.00064813 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.00064812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80036 0.00583 -0.00867 0.02250 0.01342 2.81378 R2 2.53653 0.00519 -0.00716 0.00917 0.00201 2.53854 R3 2.07371 0.00031 0.00042 0.00099 0.00141 2.07512 R4 2.86435 0.00472 -0.00868 0.01957 0.01048 2.87484 R5 2.13914 -0.00209 0.00240 -0.00654 -0.00414 2.13500 R6 2.11197 0.00069 -0.00044 0.00306 0.00262 2.11459 R7 2.80334 0.00473 -0.00625 0.01639 0.01016 2.81351 R8 2.12064 -0.00111 0.00031 -0.00329 -0.00298 2.11766 R9 2.13232 -0.00127 0.00260 -0.00394 -0.00135 2.13097 R10 2.53833 0.00402 -0.00404 0.00259 -0.00102 2.53732 R11 2.08076 -0.00185 0.00019 -0.00712 -0.00693 2.07383 R12 2.73806 0.00502 -0.00395 0.01022 0.00669 2.74475 R13 2.08491 -0.00264 0.00058 -0.01007 -0.00950 2.07541 R14 2.08137 -0.00097 0.00138 -0.00385 -0.00247 2.07891 A1 2.08410 0.00114 0.00709 0.01724 0.02165 2.10575 A2 2.05163 -0.00016 -0.00486 -0.00594 -0.01064 2.04099 A3 2.14739 -0.00098 -0.00145 -0.01163 -0.01293 2.13446 A4 1.93973 0.00009 0.00958 0.01087 0.01749 1.95722 A5 1.87066 -0.00035 -0.00088 0.00439 0.00358 1.87424 A6 1.96604 -0.00053 0.00117 -0.02299 -0.02079 1.94525 A7 1.88798 0.00062 0.00549 0.01521 0.02095 1.90893 A8 1.92801 0.00023 -0.01118 -0.00710 -0.01723 1.91078 A9 1.86739 -0.00002 -0.00394 0.00127 -0.00289 1.86450 A10 1.94041 -0.00065 0.01096 0.00792 0.01693 1.95734 A11 1.90456 0.00112 -0.00465 0.00966 0.00570 1.91026 A12 1.91264 0.00031 -0.00378 0.00246 -0.00111 1.91152 A13 1.95279 -0.00041 0.00358 -0.01730 -0.01319 1.93960 A14 1.87970 -0.00005 -0.00203 -0.00043 -0.00193 1.87777 A15 1.87212 -0.00030 -0.00451 -0.00259 -0.00747 1.86465 A16 2.09785 0.00097 -0.00120 0.01439 0.01225 2.11010 A17 2.03956 0.00024 -0.00193 -0.00088 -0.00239 2.03717 A18 2.14455 -0.00120 0.00311 -0.01284 -0.00929 2.13525 A19 2.09356 0.00065 -0.00181 0.00757 0.00507 2.09863 A20 2.13616 -0.00045 0.00205 -0.00437 -0.00216 2.13400 A21 2.05341 -0.00020 0.00006 -0.00312 -0.00290 2.05051 A22 2.10283 -0.00176 0.00551 -0.00544 -0.00106 2.10177 A23 2.13277 0.00077 -0.00377 0.00312 -0.00011 2.13266 A24 2.04756 0.00099 -0.00170 0.00224 0.00109 2.04864 D1 -0.62745 0.00033 0.05070 0.04428 0.09525 -0.53220 D2 1.43214 0.00092 0.06186 0.07133 0.13315 1.56529 D3 -2.80173 0.00037 0.05715 0.06267 0.12028 -2.68145 D4 2.52641 0.00075 0.07608 0.07307 0.14915 2.67556 D5 -1.69719 0.00134 0.08725 0.10013 0.18706 -1.51013 D6 0.35213 0.00079 0.08253 0.09146 0.17419 0.52632 D7 0.08709 -0.00011 -0.03667 0.00512 -0.03187 0.05521 D8 -3.06390 -0.00044 -0.03322 -0.00583 -0.03943 -3.10334 D9 -3.06748 -0.00055 -0.06338 -0.02527 -0.08869 3.12701 D10 0.06472 -0.00088 -0.05994 -0.03623 -0.09626 -0.03154 D11 0.82854 -0.00092 -0.03065 -0.06954 -0.10019 0.72835 D12 2.99064 -0.00111 -0.02200 -0.07936 -0.10133 2.88932 D13 -1.24737 -0.00065 -0.03258 -0.07550 -0.10770 -1.35506 D14 -1.22054 -0.00092 -0.03791 -0.09029 -0.12832 -1.34885 D15 0.94157 -0.00110 -0.02926 -0.10011 -0.12945 0.81212 D16 2.98674 -0.00065 -0.03983 -0.09624 -0.13582 2.85092 D17 3.02413 -0.00138 -0.03016 -0.09674 -0.12724 2.89689 D18 -1.09695 -0.00157 -0.02151 -0.10656 -0.12838 -1.22533 D19 0.94822 -0.00111 -0.03209 -0.10270 -0.13475 0.81348 D20 -0.55474 0.00013 0.00226 0.03727 0.04007 -0.51467 D21 2.63870 0.00013 0.00251 0.02366 0.02645 2.66516 D22 -2.68916 -0.00055 -0.00184 0.03140 0.03001 -2.65915 D23 0.50428 -0.00055 -0.00159 0.01779 0.01639 0.52068 D24 1.54081 0.00009 0.00284 0.04470 0.04761 1.58842 D25 -1.54894 0.00009 0.00309 0.03109 0.03400 -1.51494 D26 0.01331 0.00012 0.01236 0.01142 0.02390 0.03721 D27 -3.11733 0.00013 0.00067 0.00280 0.00326 -3.11407 D28 3.09983 0.00017 0.01194 0.02631 0.03855 3.13838 D29 -0.03081 0.00018 0.00025 0.01770 0.01791 -0.01290 D30 0.25063 -0.00022 0.00420 -0.03530 -0.03151 0.21912 D31 -2.88201 0.00009 0.00095 -0.02487 -0.02430 -2.90631 D32 -2.90141 -0.00024 0.01541 -0.02710 -0.01184 -2.91324 D33 0.24913 0.00007 0.01216 -0.01668 -0.00462 0.24451 Item Value Threshold Converged? Maximum Force 0.005835 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.227822 0.001800 NO RMS Displacement 0.063311 0.001200 NO Predicted change in Energy=-1.402264D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.534193 -0.675458 -0.015938 2 6 0 -3.049739 -0.731067 -0.117889 3 6 0 -2.415094 0.646687 -0.002286 4 6 0 -3.055275 1.472330 1.058438 5 6 0 -4.348241 1.302471 1.378127 6 6 0 -5.134924 0.272860 0.721877 7 1 0 -1.314948 0.536619 0.180328 8 1 0 -2.677883 -1.386798 0.723640 9 1 0 -2.722881 -1.213511 -1.073167 10 1 0 -5.097415 -1.475702 -0.514158 11 1 0 -2.429965 2.240967 1.530164 12 1 0 -4.849688 1.915892 2.138681 13 1 0 -6.227425 0.316420 0.843473 14 1 0 -2.530469 1.197904 -0.979256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488990 0.000000 3 C 2.497767 1.521297 0.000000 4 C 2.820369 2.497746 1.488843 0.000000 5 C 2.426974 2.838917 2.464275 1.342690 0.000000 6 C 1.343338 2.461924 2.839302 2.424241 1.452458 7 H 3.445460 2.169208 1.120618 2.162260 3.349944 8 H 2.121054 1.129793 2.175107 2.903296 3.232742 9 H 2.165199 1.118993 2.168377 3.444992 3.870505 10 H 1.098104 2.214608 3.458525 3.915902 3.443872 11 H 3.914555 3.454444 2.211414 1.097424 2.140951 12 H 3.384821 3.916416 3.481648 2.140932 1.098260 13 H 2.142299 3.481255 3.918961 3.383028 2.188489 14 H 2.907298 2.175436 1.127662 2.122011 2.978672 6 7 8 9 10 6 C 0.000000 7 H 3.867178 0.000000 8 H 2.965050 2.419155 0.000000 9 H 3.354018 2.572253 1.805705 0.000000 10 H 2.141649 4.340369 2.719225 2.453497 0.000000 11 H 3.441450 2.443383 3.724597 4.335499 5.010805 12 H 2.188206 4.269886 4.198433 4.963108 4.312984 13 H 1.100110 4.961924 3.938853 4.277386 2.516304 14 H 3.245420 1.805388 3.098753 2.420901 3.735465 11 12 13 14 11 H 0.000000 12 H 2.516153 0.000000 13 H 4.312323 2.476698 0.000000 14 H 2.719425 3.951686 4.215073 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 -0.116985 -1.408371 -0.064998 2 6 0 1.175970 -0.733528 0.234912 3 6 0 1.189390 0.713869 -0.233283 4 6 0 -0.094854 1.409311 0.056080 5 6 0 -1.252511 0.730399 0.097623 6 6 0 -1.263641 -0.709200 -0.094903 7 1 0 2.053962 1.250052 0.236620 8 1 0 1.322255 -0.766579 1.354707 9 1 0 2.038850 -1.281155 -0.220817 10 1 0 -0.091088 -2.498635 -0.193398 11 1 0 -0.046865 2.496980 0.193967 12 1 0 -2.215586 1.224346 0.283847 13 1 0 -2.237118 -1.187507 -0.278770 14 1 0 1.351376 0.747622 -1.348739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1470847 5.0809044 2.7119154 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 131.9890801289 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.004253 -0.001626 0.000906 Ang= -0.53 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) = 0.286652751034E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-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 0.003379352 -0.001296671 0.001524780 2 6 -0.000535576 0.000247383 0.002282356 3 6 -0.001212366 0.000513758 -0.000079032 4 6 0.002219691 -0.001621796 -0.002326709 5 6 -0.001206720 -0.001059855 0.000269759 6 6 -0.001860608 0.001547033 -0.000532280 7 1 -0.000305308 -0.000032983 0.001471688 8 1 -0.000079167 0.001152032 -0.001907907 9 1 -0.001260885 0.000306869 -0.001423543 10 1 0.000060130 0.000024754 -0.000619140 11 1 0.000425008 0.000795485 0.000130299 12 1 -0.000473957 0.000703808 0.000275955 13 1 0.000386901 -0.000332789 0.000297430 14 1 0.000463506 -0.000947026 0.000636343 ------------------------------------------------------------------- Cartesian Forces: Max 0.003379352 RMS 0.001188325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002183410 RMS 0.000671142 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.51D-03 DEPred=-1.40D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-01 DXNew= 2.4000D+00 1.6368D+00 Trust test= 1.07D+00 RLast= 5.46D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00331 0.00780 0.00881 0.01332 0.01568 Eigenvalues --- 0.01697 0.01761 0.03799 0.04302 0.05572 Eigenvalues --- 0.06053 0.09038 0.09236 0.09355 0.12029 Eigenvalues --- 0.15910 0.15973 0.16002 0.16154 0.20426 Eigenvalues --- 0.20687 0.21850 0.26759 0.28927 0.30669 Eigenvalues --- 0.35529 0.37124 0.37210 0.37230 0.37230 Eigenvalues --- 0.37230 0.37683 0.38076 0.39815 0.53190 Eigenvalues --- 0.73674 RFO step: Lambda=-7.36437259D-04 EMin= 3.31378846D-03 Quartic linear search produced a step of 0.45112. Iteration 1 RMS(Cart)= 0.05776294 RMS(Int)= 0.00194307 Iteration 2 RMS(Cart)= 0.00216271 RMS(Int)= 0.00056665 Iteration 3 RMS(Cart)= 0.00000073 RMS(Int)= 0.00056665 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81378 -0.00218 0.00606 -0.01402 -0.00826 2.80553 R2 2.53854 0.00105 0.00091 -0.00105 -0.00005 2.53849 R3 2.07512 0.00023 0.00064 0.00054 0.00118 2.07629 R4 2.87484 -0.00133 0.00473 -0.00926 -0.00504 2.86979 R5 2.13500 -0.00212 -0.00187 -0.00742 -0.00929 2.12571 R6 2.11459 0.00071 0.00118 0.00178 0.00296 2.11755 R7 2.81351 -0.00196 0.00458 -0.01187 -0.00730 2.80621 R8 2.11766 -0.00006 -0.00135 -0.00043 -0.00177 2.11589 R9 2.13097 -0.00106 -0.00061 -0.00362 -0.00422 2.12675 R10 2.53732 0.00200 -0.00046 0.00365 0.00355 2.54087 R11 2.07383 0.00086 -0.00313 0.00343 0.00030 2.07414 R12 2.74475 -0.00008 0.00302 -0.00431 -0.00089 2.74386 R13 2.07541 0.00080 -0.00428 0.00354 -0.00074 2.07467 R14 2.07891 -0.00036 -0.00111 -0.00111 -0.00223 2.07668 A1 2.10575 0.00067 0.00977 0.01053 0.01862 2.12437 A2 2.04099 -0.00058 -0.00480 -0.00726 -0.01156 2.02943 A3 2.13446 -0.00006 -0.00583 -0.00101 -0.00633 2.12813 A4 1.95722 0.00050 0.00789 0.01262 0.01790 1.97512 A5 1.87424 0.00007 0.00161 0.00400 0.00599 1.88023 A6 1.94525 -0.00079 -0.00938 -0.01521 -0.02387 1.92138 A7 1.90893 -0.00036 0.00945 -0.00217 0.00738 1.91631 A8 1.91078 0.00023 -0.00777 -0.00357 -0.01028 1.90051 A9 1.86450 0.00035 -0.00130 0.00427 0.00275 1.86725 A10 1.95734 0.00041 0.00764 0.01246 0.01806 1.97540 A11 1.91026 0.00010 0.00257 -0.00593 -0.00242 1.90784 A12 1.91152 -0.00040 -0.00050 -0.00357 -0.00389 1.90764 A13 1.93960 -0.00048 -0.00595 -0.01092 -0.01636 1.92324 A14 1.87777 0.00001 -0.00087 0.00338 0.00315 1.88092 A15 1.86465 0.00035 -0.00337 0.00442 0.00075 1.86539 A16 2.11010 0.00000 0.00553 0.00499 0.00961 2.11971 A17 2.03717 -0.00004 -0.00108 -0.00390 -0.00458 2.03258 A18 2.13525 0.00003 -0.00419 -0.00174 -0.00552 2.12973 A19 2.09863 -0.00036 0.00229 -0.00074 0.00102 2.09965 A20 2.13400 0.00018 -0.00098 0.00053 -0.00024 2.13376 A21 2.05051 0.00018 -0.00131 0.00037 -0.00074 2.04977 A22 2.10177 -0.00091 -0.00048 -0.00160 -0.00287 2.09890 A23 2.13266 0.00039 -0.00005 -0.00021 0.00012 2.13277 A24 2.04864 0.00053 0.00049 0.00197 0.00284 2.05148 D1 -0.53220 0.00049 0.04297 0.05215 0.09549 -0.43672 D2 1.56529 0.00038 0.06007 0.05964 0.11981 1.68510 D3 -2.68145 0.00041 0.05426 0.05885 0.11363 -2.56782 D4 2.67556 -0.00006 0.06729 0.01465 0.08211 2.75768 D5 -1.51013 -0.00016 0.08439 0.02214 0.10643 -1.40369 D6 0.52632 -0.00013 0.07858 0.02134 0.10026 0.62657 D7 0.05521 -0.00034 -0.01438 -0.01850 -0.03289 0.02233 D8 -3.10334 -0.00017 -0.01779 -0.00698 -0.02494 -3.12828 D9 3.12701 0.00021 -0.04001 0.02086 -0.01888 3.10813 D10 -0.03154 0.00039 -0.04342 0.03237 -0.01094 -0.04248 D11 0.72835 -0.00025 -0.04520 -0.05610 -0.10115 0.62720 D12 2.88932 -0.00050 -0.04571 -0.06575 -0.11140 2.77791 D13 -1.35506 -0.00025 -0.04858 -0.06588 -0.11411 -1.46918 D14 -1.34885 -0.00041 -0.05789 -0.06758 -0.12535 -1.47420 D15 0.81212 -0.00066 -0.05840 -0.07723 -0.13560 0.67651 D16 2.85092 -0.00041 -0.06127 -0.07737 -0.13831 2.71261 D17 2.89689 -0.00075 -0.05740 -0.06944 -0.12696 2.76993 D18 -1.22533 -0.00100 -0.05791 -0.07909 -0.13722 -1.36254 D19 0.81348 -0.00075 -0.06079 -0.07923 -0.13993 0.67355 D20 -0.51467 0.00017 0.01807 0.03115 0.04967 -0.46500 D21 2.66516 0.00029 0.01193 0.04984 0.06199 2.72715 D22 -2.65915 0.00009 0.01354 0.03786 0.05196 -2.60719 D23 0.52068 0.00021 0.00740 0.05655 0.06428 0.58496 D24 1.58842 -0.00007 0.02148 0.03653 0.05813 1.64655 D25 -1.51494 0.00005 0.01534 0.05522 0.07046 -1.44448 D26 0.03721 0.00005 0.01078 0.00345 0.01433 0.05154 D27 -3.11407 0.00015 0.00147 0.02402 0.02538 -3.08869 D28 3.13838 -0.00007 0.01739 -0.01634 0.00136 3.13974 D29 -0.01290 0.00003 0.00808 0.00422 0.01241 -0.00049 D30 0.21912 -0.00009 -0.01421 -0.01225 -0.02672 0.19240 D31 -2.90631 -0.00026 -0.01096 -0.02320 -0.03428 -2.94059 D32 -2.91324 -0.00019 -0.00534 -0.03184 -0.03725 -2.95050 D33 0.24451 -0.00035 -0.00209 -0.04280 -0.04481 0.19970 Item Value Threshold Converged? Maximum Force 0.002183 0.000450 NO RMS Force 0.000671 0.000300 NO Maximum Displacement 0.187949 0.001800 NO RMS Displacement 0.057631 0.001200 NO Predicted change in Energy=-5.081169D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.530447 -0.688953 0.017756 2 6 0 -3.054864 -0.724881 -0.141812 3 6 0 -2.402744 0.636591 0.023615 4 6 0 -3.061850 1.479199 1.053544 5 6 0 -4.360358 1.320214 1.364142 6 6 0 -5.139839 0.267382 0.737864 7 1 0 -1.319243 0.500567 0.271017 8 1 0 -2.644785 -1.439326 0.624182 9 1 0 -2.786603 -1.135642 -1.149269 10 1 0 -5.089699 -1.515421 -0.442016 11 1 0 -2.446760 2.266306 1.508318 12 1 0 -4.873222 1.967306 2.087713 13 1 0 -6.230298 0.294551 0.871332 14 1 0 -2.447428 1.191721 -0.954352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484620 0.000000 3 C 2.506835 1.518629 0.000000 4 C 2.816117 2.507368 1.484980 0.000000 5 C 2.424549 2.855630 2.469131 1.344570 0.000000 6 C 1.343313 2.470938 2.852746 2.426147 1.451988 7 H 3.433793 2.164378 1.119681 2.146334 3.333936 8 H 2.118144 1.124875 2.174557 2.979276 3.332536 9 H 2.145337 1.120561 2.159586 3.430093 3.850346 10 H 1.098727 2.203549 3.473859 3.913645 3.440199 11 H 3.911149 3.469859 2.205052 1.097585 2.139564 12 H 3.384956 3.940187 3.483470 2.142153 1.097867 13 H 2.141346 3.485553 3.935199 3.387573 2.188955 14 H 2.969999 2.168539 1.125426 2.119388 3.008526 6 7 8 9 10 6 C 0.000000 7 H 3.856070 0.000000 8 H 3.025074 2.375915 0.000000 9 H 3.326780 2.616780 1.804844 0.000000 10 H 2.138461 4.334624 2.668366 2.438994 0.000000 11 H 3.441217 2.433114 3.814790 4.330302 5.009031 12 H 2.186988 4.252349 4.325852 4.945737 4.309962 13 H 1.098932 4.951897 3.990403 4.241145 2.510347 14 H 3.311657 1.803337 3.074594 2.360010 3.817421 11 12 13 14 11 H 0.000000 12 H 2.512532 0.000000 13 H 4.313784 2.473731 0.000000 14 H 2.686909 3.967388 4.295130 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 -0.097917 -1.407489 -0.046495 2 6 0 1.196439 -0.722290 0.196895 3 6 0 1.181171 0.742824 -0.202408 4 6 0 -0.121168 1.406539 0.059435 5 6 0 -1.271206 0.710314 0.082892 6 6 0 -1.258185 -0.731710 -0.086422 7 1 0 2.003937 1.281180 0.333235 8 1 0 1.432949 -0.816087 1.292619 9 1 0 2.017775 -1.241812 -0.360923 10 1 0 -0.059052 -2.501509 -0.140371 11 1 0 -0.098284 2.496936 0.182741 12 1 0 -2.246185 1.194092 0.226718 13 1 0 -2.222006 -1.232407 -0.253764 14 1 0 1.396058 0.830479 -1.303645 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1562168 5.0637530 2.6910149 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 131.9258307901 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.003232 -0.000972 -0.008450 Ang= -1.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280503258170E-01 A.U. after 11 cycles NFock= 10 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 -0.000316311 -0.000641024 0.001129099 2 6 -0.000615774 -0.000185998 -0.000379859 3 6 -0.000093339 0.000334953 0.000993000 4 6 -0.002573445 -0.000093807 -0.000884272 5 6 0.000928480 -0.000478188 -0.001516780 6 6 0.000737817 0.001137956 -0.000135384 7 1 0.001322074 -0.000471826 0.000752391 8 1 0.000704220 -0.000180541 0.000296887 9 1 -0.000064466 -0.000560249 -0.001136909 10 1 -0.000375070 -0.000059348 -0.000817123 11 1 0.000622456 0.000805102 0.000475929 12 1 -0.000225232 0.000439361 0.000990688 13 1 -0.000247122 -0.000391887 0.000629414 14 1 0.000195711 0.000345494 -0.000397080 ------------------------------------------------------------------- Cartesian Forces: Max 0.002573445 RMS 0.000773096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001502921 RMS 0.000450631 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -6.15D-04 DEPred=-5.08D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-01 DXNew= 2.7528D+00 1.4714D+00 Trust test= 1.21D+00 RLast= 4.90D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00197 0.00782 0.00884 0.01332 0.01520 Eigenvalues --- 0.01694 0.01933 0.03731 0.04293 0.05535 Eigenvalues --- 0.05932 0.09236 0.09403 0.09511 0.12178 Eigenvalues --- 0.15917 0.15977 0.16005 0.16168 0.20782 Eigenvalues --- 0.20974 0.21988 0.26952 0.29077 0.30784 Eigenvalues --- 0.35776 0.37168 0.37210 0.37230 0.37230 Eigenvalues --- 0.37247 0.37739 0.37932 0.42865 0.53769 Eigenvalues --- 0.73654 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.56051035D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.39998 -0.39998 Iteration 1 RMS(Cart)= 0.04803614 RMS(Int)= 0.00127481 Iteration 2 RMS(Cart)= 0.00142645 RMS(Int)= 0.00048651 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00048651 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80553 0.00067 -0.00330 0.00208 -0.00142 2.80411 R2 2.53849 0.00056 -0.00002 -0.00044 -0.00026 2.53823 R3 2.07629 0.00058 0.00047 0.00219 0.00266 2.07896 R4 2.86979 0.00115 -0.00202 0.00504 0.00255 2.87235 R5 2.12571 0.00057 -0.00372 0.00188 -0.00184 2.12387 R6 2.11755 0.00121 0.00119 0.00455 0.00573 2.12328 R7 2.80621 0.00037 -0.00292 0.00230 -0.00076 2.80545 R8 2.11589 0.00150 -0.00071 0.00535 0.00464 2.12053 R9 2.12675 0.00051 -0.00169 0.00190 0.00021 2.12696 R10 2.54087 -0.00112 0.00142 -0.00452 -0.00285 2.53802 R11 2.07414 0.00112 0.00012 0.00375 0.00387 2.07800 R12 2.74386 -0.00040 -0.00036 -0.00447 -0.00441 2.73945 R13 2.07467 0.00102 -0.00030 0.00323 0.00293 2.07760 R14 2.07668 0.00031 -0.00089 0.00101 0.00012 2.07680 A1 2.12437 -0.00030 0.00745 0.00334 0.00966 2.13403 A2 2.02943 0.00016 -0.00462 -0.00178 -0.00587 2.02356 A3 2.12813 0.00015 -0.00253 -0.00148 -0.00346 2.12467 A4 1.97512 -0.00030 0.00716 0.00770 0.01279 1.98791 A5 1.88023 0.00023 0.00239 -0.00027 0.00271 1.88294 A6 1.92138 0.00005 -0.00955 -0.00166 -0.01063 1.91075 A7 1.91631 -0.00034 0.00295 -0.00744 -0.00423 1.91208 A8 1.90051 0.00040 -0.00411 0.00289 -0.00042 1.90009 A9 1.86725 -0.00004 0.00110 -0.00185 -0.00100 1.86625 A10 1.97540 0.00003 0.00723 0.00927 0.01455 1.98995 A11 1.90784 -0.00011 -0.00097 -0.00470 -0.00488 1.90296 A12 1.90764 0.00007 -0.00155 0.00029 -0.00099 1.90665 A13 1.92324 0.00022 -0.00654 -0.00173 -0.00772 1.91552 A14 1.88092 -0.00031 0.00126 -0.00350 -0.00163 1.87929 A15 1.86539 0.00010 0.00030 -0.00006 -0.00003 1.86536 A16 2.11971 0.00027 0.00385 0.00782 0.01056 2.13028 A17 2.03258 -0.00012 -0.00183 -0.00304 -0.00452 2.02806 A18 2.12973 -0.00014 -0.00221 -0.00325 -0.00510 2.12463 A19 2.09965 0.00019 0.00041 0.00268 0.00258 2.10223 A20 2.13376 -0.00028 -0.00010 -0.00293 -0.00286 2.13090 A21 2.04977 0.00009 -0.00030 0.00028 0.00015 2.04992 A22 2.09890 0.00038 -0.00115 0.00361 0.00193 2.10083 A23 2.13277 -0.00018 0.00005 -0.00208 -0.00180 2.13097 A24 2.05148 -0.00019 0.00114 -0.00147 -0.00010 2.05138 D1 -0.43672 0.00033 0.03819 0.02630 0.06478 -0.37193 D2 1.68510 -0.00013 0.04792 0.02165 0.06962 1.75471 D3 -2.56782 -0.00002 0.04545 0.01839 0.06426 -2.50356 D4 2.75768 0.00015 0.03284 0.02459 0.05758 2.81525 D5 -1.40369 -0.00031 0.04257 0.01993 0.06241 -1.34128 D6 0.62657 -0.00020 0.04010 0.01668 0.05705 0.68362 D7 0.02233 0.00014 -0.01316 0.01542 0.00230 0.02462 D8 -3.12828 0.00036 -0.00998 0.02266 0.01259 -3.11569 D9 3.10813 0.00033 -0.00755 0.01723 0.00988 3.11800 D10 -0.04248 0.00055 -0.00437 0.02447 0.02017 -0.02231 D11 0.62720 -0.00058 -0.04046 -0.05997 -0.10038 0.52682 D12 2.77791 -0.00035 -0.04456 -0.05921 -0.10386 2.67405 D13 -1.46918 -0.00026 -0.04564 -0.06178 -0.10721 -1.57639 D14 -1.47420 -0.00043 -0.05014 -0.05951 -0.10944 -1.58364 D15 0.67651 -0.00021 -0.05424 -0.05874 -0.11292 0.56360 D16 2.71261 -0.00011 -0.05532 -0.06132 -0.11627 2.59634 D17 2.76993 -0.00042 -0.05078 -0.05473 -0.10562 2.66431 D18 -1.36254 -0.00020 -0.05488 -0.05397 -0.10909 -1.47164 D19 0.67355 -0.00010 -0.05597 -0.05655 -0.11245 0.56111 D20 -0.46500 0.00037 0.01987 0.05615 0.07634 -0.38866 D21 2.72715 0.00008 0.02480 0.02272 0.04768 2.77483 D22 -2.60719 0.00033 0.02078 0.05694 0.07815 -2.52905 D23 0.58496 0.00004 0.02571 0.02351 0.04948 0.63444 D24 1.64655 0.00027 0.02325 0.05993 0.08323 1.72978 D25 -1.44448 -0.00002 0.02818 0.02651 0.05456 -1.38992 D26 0.05154 -0.00006 0.00573 -0.01584 -0.01008 0.04146 D27 -3.08869 -0.00042 0.01015 -0.03966 -0.02959 -3.11827 D28 3.13974 0.00024 0.00054 0.01948 0.02022 -3.12323 D29 -0.00049 -0.00012 0.00496 -0.00434 0.00071 0.00022 D30 0.19240 -0.00015 -0.01069 -0.02215 -0.03302 0.15938 D31 -2.94059 -0.00036 -0.01371 -0.02905 -0.04285 -2.98344 D32 -2.95050 0.00019 -0.01490 0.00055 -0.01440 -2.96490 D33 0.19970 -0.00002 -0.01792 -0.00636 -0.02422 0.17547 Item Value Threshold Converged? Maximum Force 0.001503 0.000450 NO RMS Force 0.000451 0.000300 NO Maximum Displacement 0.169254 0.001800 NO RMS Displacement 0.047923 0.001200 NO Predicted change in Energy=-2.234439D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.531687 -0.695702 0.035442 2 6 0 -3.061682 -0.719134 -0.165570 3 6 0 -2.390015 0.628253 0.043598 4 6 0 -3.075705 1.498236 1.032000 5 6 0 -4.371945 1.337679 1.344737 6 6 0 -5.141974 0.260323 0.754945 7 1 0 -1.326004 0.461704 0.358766 8 1 0 -2.627618 -1.470717 0.548477 9 1 0 -2.831204 -1.082794 -1.203401 10 1 0 -5.090911 -1.535177 -0.403704 11 1 0 -2.467455 2.297503 1.479657 12 1 0 -4.885869 1.995122 2.060539 13 1 0 -6.228208 0.261643 0.921940 14 1 0 -2.357863 1.182674 -0.935393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483870 0.000000 3 C 2.517873 1.519981 0.000000 4 C 2.815382 2.520139 1.484580 0.000000 5 C 2.423717 2.868500 2.474731 1.343064 0.000000 6 C 1.343175 2.476752 2.866124 2.424594 1.449653 7 H 3.423526 2.163766 1.122135 2.142217 3.319220 8 H 2.118805 1.123901 2.171874 3.041260 3.400558 9 H 2.139209 1.123594 2.162716 3.423232 3.837392 10 H 1.100136 2.200092 3.489320 3.914575 3.439078 11 H 3.912299 3.487116 2.203328 1.099633 2.136948 12 H 3.386296 3.956060 3.487932 2.140440 1.099420 13 H 2.140227 3.488766 3.954443 3.388149 2.186852 14 H 3.032545 2.169069 1.125539 2.117902 3.046235 6 7 8 9 10 6 C 0.000000 7 H 3.841762 0.000000 8 H 3.059595 2.337614 0.000000 9 H 3.313419 2.662981 1.805827 0.000000 10 H 2.137498 4.329367 2.641707 2.439352 0.000000 11 H 3.439238 2.435049 3.884872 4.330996 5.011887 12 H 2.186251 4.233207 4.404325 4.934423 4.310169 13 H 1.098996 4.938501 4.013078 4.226609 2.505861 14 H 3.385151 1.805374 3.052068 2.329855 3.890881 11 12 13 14 11 H 0.000000 12 H 2.505511 0.000000 13 H 4.312660 2.470473 0.000000 14 H 2.662202 4.003311 4.390621 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 -0.095216 -1.407755 -0.040905 2 6 0 1.205861 -0.725102 0.166589 3 6 0 1.183911 0.757223 -0.168925 4 6 0 -0.133926 1.406007 0.046401 5 6 0 -1.279023 0.704460 0.066595 6 6 0 -1.259223 -0.738303 -0.073176 7 1 0 1.968440 1.281508 0.438387 8 1 0 1.500251 -0.862954 1.242454 9 1 0 1.995604 -1.226796 -0.455561 10 1 0 -0.055772 -2.504128 -0.122815 11 1 0 -0.123002 2.498886 0.167599 12 1 0 -2.257245 1.186930 0.204536 13 1 0 -2.223402 -1.249432 -0.203175 14 1 0 1.460822 0.896801 -1.250903 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1553314 5.0455467 2.6712664 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 131.8177662908 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002727 0.000150 -0.002497 Ang= -0.42 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277996353886E-01 A.U. after 11 cycles NFock= 10 Conv=0.73D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000567134 -0.000845411 0.000665379 2 6 -0.000664183 0.000899976 -0.001431856 3 6 -0.000165064 0.000517794 0.000290632 4 6 0.000248075 -0.000838192 0.000559594 5 6 0.000295217 -0.000100974 0.000733305 6 6 0.000299137 -0.000113609 -0.000734206 7 1 0.000264680 -0.000091701 0.000233902 8 1 0.000449418 -0.000742961 0.000612741 9 1 0.000104540 -0.000000812 0.000317773 10 1 -0.000055603 0.000242196 -0.000271983 11 1 0.000028002 0.000506303 -0.000668376 12 1 -0.000124427 0.000415989 -0.000187112 13 1 -0.000394414 -0.000115302 0.000148634 14 1 0.000281755 0.000266703 -0.000268427 ------------------------------------------------------------------- Cartesian Forces: Max 0.001431856 RMS 0.000496779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001059702 RMS 0.000239897 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -2.51D-04 DEPred=-2.23D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.04D-01 DXNew= 2.7528D+00 1.2124D+00 Trust test= 1.12D+00 RLast= 4.04D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00124 0.00810 0.00938 0.01330 0.01527 Eigenvalues --- 0.01678 0.02265 0.03679 0.04181 0.05510 Eigenvalues --- 0.05906 0.09400 0.09523 0.09629 0.12356 Eigenvalues --- 0.15942 0.15991 0.16014 0.16170 0.21111 Eigenvalues --- 0.21199 0.21956 0.27216 0.29165 0.30886 Eigenvalues --- 0.35573 0.37203 0.37229 0.37230 0.37239 Eigenvalues --- 0.37255 0.37843 0.38307 0.42379 0.54051 Eigenvalues --- 0.73621 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.59609151D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.03694 0.21954 -0.25649 Iteration 1 RMS(Cart)= 0.02906970 RMS(Int)= 0.00056480 Iteration 2 RMS(Cart)= 0.00050836 RMS(Int)= 0.00036820 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00036820 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80411 0.00042 -0.00217 0.00245 0.00010 2.80421 R2 2.53823 -0.00003 -0.00002 -0.00108 -0.00096 2.53727 R3 2.07896 -0.00005 0.00040 0.00033 0.00073 2.07969 R4 2.87235 0.00048 -0.00120 0.00332 0.00175 2.87410 R5 2.12387 0.00106 -0.00245 0.00441 0.00196 2.12582 R6 2.12328 -0.00027 0.00097 0.00019 0.00116 2.12445 R7 2.80545 -0.00033 -0.00190 0.00032 -0.00167 2.80378 R8 2.12053 0.00033 -0.00028 0.00254 0.00226 2.12279 R9 2.12696 0.00037 -0.00108 0.00198 0.00091 2.12787 R10 2.53802 0.00018 0.00081 -0.00237 -0.00134 2.53668 R11 2.07800 0.00011 0.00022 0.00099 0.00121 2.07921 R12 2.73945 0.00068 -0.00039 0.00063 0.00057 2.74001 R13 2.07760 0.00019 -0.00008 0.00105 0.00096 2.07856 R14 2.07680 0.00041 -0.00057 0.00149 0.00093 2.07773 A1 2.13403 -0.00032 0.00513 -0.00173 0.00249 2.13652 A2 2.02356 0.00020 -0.00318 0.00153 -0.00123 2.02233 A3 2.12467 0.00012 -0.00175 0.00031 -0.00101 2.12366 A4 1.98791 0.00023 0.00506 0.00393 0.00739 1.99530 A5 1.88294 -0.00010 0.00164 -0.00275 -0.00069 1.88224 A6 1.91075 0.00006 -0.00652 0.00394 -0.00210 1.90865 A7 1.91208 -0.00007 0.00174 -0.00435 -0.00241 1.90968 A8 1.90009 -0.00009 -0.00265 0.00175 -0.00030 1.89979 A9 1.86625 -0.00004 0.00067 -0.00300 -0.00252 1.86373 A10 1.98995 -0.00003 0.00517 0.00248 0.00618 1.99614 A11 1.90296 0.00012 -0.00080 -0.00205 -0.00228 1.90068 A12 1.90665 0.00001 -0.00103 0.00222 0.00141 1.90806 A13 1.91552 -0.00007 -0.00448 -0.00013 -0.00418 1.91134 A14 1.87929 0.00002 0.00075 -0.00130 -0.00012 1.87917 A15 1.86536 -0.00005 0.00019 -0.00142 -0.00143 1.86393 A16 2.13028 0.00009 0.00286 0.00293 0.00502 2.13529 A17 2.02806 -0.00029 -0.00134 -0.00297 -0.00403 2.02404 A18 2.12463 0.00019 -0.00160 -0.00039 -0.00170 2.12293 A19 2.10223 -0.00005 0.00036 0.00124 0.00122 2.10345 A20 2.13090 -0.00007 -0.00017 -0.00168 -0.00179 2.12910 A21 2.04992 0.00012 -0.00018 0.00081 0.00068 2.05060 A22 2.10083 0.00013 -0.00066 0.00246 0.00140 2.10223 A23 2.13097 -0.00011 -0.00004 -0.00168 -0.00153 2.12944 A24 2.05138 -0.00001 0.00072 -0.00078 0.00013 2.05151 D1 -0.37193 0.00015 0.02688 0.00478 0.03185 -0.34008 D2 1.75471 0.00014 0.03330 -0.00018 0.03313 1.78785 D3 -2.50356 0.00006 0.03152 -0.00316 0.02865 -2.47491 D4 2.81525 -0.00009 0.02319 0.00191 0.02518 2.84044 D5 -1.34128 -0.00010 0.02960 -0.00306 0.02647 -1.31482 D6 0.68362 -0.00017 0.02782 -0.00603 0.02198 0.70561 D7 0.02462 -0.00009 -0.00835 0.01266 0.00433 0.02895 D8 -3.11569 -0.00011 -0.00593 0.00897 0.00298 -3.11272 D9 3.11800 0.00016 -0.00448 0.01573 0.01138 3.12939 D10 -0.02231 0.00014 -0.00206 0.01204 0.01003 -0.01228 D11 0.52682 -0.00007 -0.02965 -0.02325 -0.05288 0.47393 D12 2.67405 -0.00010 -0.03241 -0.02323 -0.05571 2.61834 D13 -1.57639 -0.00008 -0.03323 -0.02484 -0.05792 -1.63431 D14 -1.58364 -0.00005 -0.03619 -0.01920 -0.05525 -1.63890 D15 0.56360 -0.00007 -0.03895 -0.01918 -0.05809 0.50551 D16 2.59634 -0.00006 -0.03977 -0.02079 -0.06029 2.53605 D17 2.66431 0.00009 -0.03647 -0.01416 -0.05072 2.61359 D18 -1.47164 0.00007 -0.03922 -0.01414 -0.05355 -1.52519 D19 0.56111 0.00008 -0.04004 -0.01575 -0.05575 0.50535 D20 -0.38866 0.00009 0.01556 0.02713 0.04289 -0.34577 D21 2.77483 0.00040 0.01766 0.04878 0.06653 2.84135 D22 -2.52905 0.00001 0.01621 0.02815 0.04466 -2.48439 D23 0.63444 0.00032 0.01832 0.04979 0.06830 0.70274 D24 1.72978 0.00009 0.01798 0.03062 0.04862 1.77840 D25 -1.38992 0.00041 0.02009 0.05226 0.07226 -1.31766 D26 0.04146 0.00002 0.00330 -0.01019 -0.00685 0.03461 D27 -3.11827 0.00031 0.00542 0.01453 0.01988 -3.09839 D28 -3.12323 -0.00032 0.00110 -0.03306 -0.03184 3.12812 D29 0.00022 -0.00003 0.00321 -0.00834 -0.00510 -0.00488 D30 0.15938 0.00002 -0.00807 -0.01048 -0.01866 0.14071 D31 -2.98344 0.00003 -0.01038 -0.00696 -0.01737 -3.00081 D32 -2.96490 -0.00025 -0.01009 -0.03406 -0.04420 -3.00910 D33 0.17547 -0.00024 -0.01239 -0.03053 -0.04290 0.13257 Item Value Threshold Converged? Maximum Force 0.001060 0.000450 NO RMS Force 0.000240 0.000300 YES Maximum Displacement 0.094532 0.001800 NO RMS Displacement 0.029040 0.001200 NO Predicted change in Energy=-8.633786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533481 -0.700357 0.043424 2 6 0 -3.066517 -0.715600 -0.179753 3 6 0 -2.382761 0.621943 0.058195 4 6 0 -3.079313 1.501450 1.029093 5 6 0 -4.373679 1.338672 1.345384 6 6 0 -5.141017 0.251036 0.770403 7 1 0 -1.331400 0.436115 0.407455 8 1 0 -2.621764 -1.489910 0.504442 9 1 0 -2.853050 -1.050647 -1.231429 10 1 0 -5.094324 -1.540822 -0.392721 11 1 0 -2.483136 2.327528 1.444745 12 1 0 -4.894798 2.018348 2.035543 13 1 0 -6.225061 0.241124 0.953766 14 1 0 -2.307838 1.180734 -0.916516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483922 0.000000 3 C 2.524737 1.520909 0.000000 4 C 2.816754 2.525229 1.483698 0.000000 5 C 2.424516 2.873108 2.476754 1.342356 0.000000 6 C 1.342665 2.478050 2.872767 2.425094 1.449953 7 H 3.417223 2.163768 1.123331 2.139292 3.309045 8 H 2.119102 1.124937 2.171677 3.071293 3.431802 9 H 2.138177 1.124209 2.163760 3.416774 3.828984 10 H 1.100522 2.199624 3.497635 3.916279 3.439742 11 H 3.916083 3.498565 2.200367 1.100272 2.135851 12 H 3.389756 3.965428 3.488579 2.139185 1.099929 13 H 2.139288 3.489497 3.963627 3.389665 2.187600 14 H 3.068139 2.171289 1.126021 2.117410 3.067382 6 7 8 9 10 6 C 0.000000 7 H 3.831340 0.000000 8 H 3.073803 2.320349 0.000000 9 H 3.307039 2.685483 1.805462 0.000000 10 H 2.136772 4.325293 2.630787 2.442747 0.000000 11 H 3.439606 2.445385 3.933983 4.325599 5.015847 12 H 2.187372 4.225155 4.451834 4.925502 4.313232 13 H 1.099487 4.927920 4.022700 4.220688 2.503383 14 H 3.425921 1.805765 3.041383 2.318510 3.930106 11 12 13 14 11 H 0.000000 12 H 2.502149 0.000000 13 H 4.312325 2.469487 0.000000 14 H 2.630858 4.013553 4.441335 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 -0.107485 -1.408385 -0.040436 2 6 0 1.202693 -0.737815 0.148756 3 6 0 1.191952 0.753527 -0.149488 4 6 0 -0.125966 1.407048 0.043804 5 6 0 -1.275281 0.713799 0.063803 6 6 0 -1.266267 -0.730555 -0.063183 7 1 0 1.959766 1.259229 0.495959 8 1 0 1.524318 -0.903873 1.213869 9 1 0 1.972517 -1.233190 -0.503793 10 1 0 -0.077895 -2.505350 -0.123752 11 1 0 -0.112261 2.504151 0.126117 12 1 0 -2.252299 1.208285 0.167549 13 1 0 -2.235509 -1.236973 -0.177127 14 1 0 1.503486 0.922011 -1.218358 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1493661 5.0407892 2.6612398 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 131.7585153057 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001541 0.000155 0.003505 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) = 0.277300248069E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-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 0.000219134 -0.000766718 0.000099478 2 6 -0.000339861 0.000730877 -0.001087062 3 6 0.000139757 -0.000482126 0.000413217 4 6 0.000451983 0.000508673 -0.000707422 5 6 -0.001157488 0.000358667 -0.000244150 6 6 0.000287613 0.000154220 0.000342112 7 1 -0.000129711 0.000012740 -0.000058026 8 1 0.000098874 -0.000360220 0.000315485 9 1 0.000006450 0.000121758 0.000545996 10 1 0.000134688 0.000238522 -0.000054330 11 1 0.000181612 -0.000268753 0.000075286 12 1 0.000115751 -0.000354322 0.000253714 13 1 -0.000114734 0.000066997 0.000062760 14 1 0.000105932 0.000039687 0.000042942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157488 RMS 0.000396885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000799150 RMS 0.000181296 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= -6.96D-05 DEPred=-8.63D-05 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 2.44D-01 DXNew= 2.7528D+00 7.3197D-01 Trust test= 8.06D-01 RLast= 2.44D-01 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00111 0.00801 0.01086 0.01317 0.01525 Eigenvalues --- 0.01699 0.02791 0.03639 0.04172 0.05499 Eigenvalues --- 0.05852 0.09500 0.09586 0.09689 0.12394 Eigenvalues --- 0.15873 0.15980 0.15995 0.16217 0.21213 Eigenvalues --- 0.21255 0.21927 0.27354 0.29215 0.30916 Eigenvalues --- 0.35168 0.37137 0.37207 0.37229 0.37235 Eigenvalues --- 0.37240 0.37879 0.38200 0.43524 0.54052 Eigenvalues --- 0.73432 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.16574089D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86837 0.32895 -0.18003 -0.01729 Iteration 1 RMS(Cart)= 0.00840871 RMS(Int)= 0.00016567 Iteration 2 RMS(Cart)= 0.00005122 RMS(Int)= 0.00015992 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015992 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80421 -0.00021 -0.00044 -0.00073 -0.00121 2.80300 R2 2.53727 0.00036 0.00007 0.00014 0.00030 2.53757 R3 2.07969 -0.00023 0.00045 -0.00083 -0.00038 2.07931 R4 2.87410 -0.00025 0.00019 -0.00076 -0.00072 2.87338 R5 2.12582 0.00048 -0.00078 0.00218 0.00140 2.12723 R6 2.12445 -0.00055 0.00103 -0.00207 -0.00104 2.12341 R7 2.80378 -0.00010 -0.00006 -0.00115 -0.00128 2.80251 R8 2.12279 -0.00014 0.00059 -0.00057 0.00002 2.12281 R9 2.12787 -0.00001 -0.00015 0.00026 0.00011 2.12798 R10 2.53668 0.00080 -0.00032 0.00163 0.00137 2.53805 R11 2.07921 -0.00007 0.00061 -0.00062 -0.00001 2.07920 R12 2.74001 -0.00018 -0.00096 0.00038 -0.00045 2.73957 R13 2.07856 -0.00011 0.00044 -0.00061 -0.00017 2.07839 R14 2.07773 0.00012 -0.00014 0.00061 0.00047 2.07820 A1 2.13652 -0.00006 0.00190 -0.00077 0.00079 2.13731 A2 2.02233 -0.00002 -0.00120 0.00030 -0.00074 2.02158 A3 2.12366 0.00008 -0.00066 0.00063 0.00013 2.12379 A4 1.99530 0.00022 0.00186 0.00204 0.00326 1.99856 A5 1.88224 -0.00021 0.00073 -0.00311 -0.00218 1.88007 A6 1.90865 0.00007 -0.00223 0.00256 0.00051 1.90916 A7 1.90968 -0.00001 -0.00039 -0.00039 -0.00068 1.90900 A8 1.89979 -0.00009 -0.00022 -0.00010 -0.00008 1.89970 A9 1.86373 0.00001 0.00018 -0.00123 -0.00113 1.86259 A10 1.99614 0.00003 0.00237 0.00050 0.00220 1.99834 A11 1.90068 -0.00001 -0.00070 -0.00030 -0.00075 1.89992 A12 1.90806 0.00004 -0.00045 0.00125 0.00092 1.90898 A13 1.91134 0.00003 -0.00126 -0.00030 -0.00136 1.90998 A14 1.87917 -0.00006 -0.00025 -0.00006 -0.00011 1.87906 A15 1.86393 -0.00003 0.00019 -0.00121 -0.00111 1.86282 A16 2.13529 0.00000 0.00159 0.00055 0.00177 2.13706 A17 2.02404 -0.00019 -0.00044 -0.00189 -0.00213 2.02191 A18 2.12293 0.00020 -0.00088 0.00139 0.00072 2.12365 A19 2.10345 -0.00018 0.00037 -0.00037 -0.00017 2.10327 A20 2.12910 0.00015 -0.00033 0.00048 0.00026 2.12936 A21 2.05060 0.00003 -0.00007 -0.00009 -0.00005 2.05055 A22 2.10223 0.00007 0.00015 0.00055 0.00053 2.10276 A23 2.12944 0.00005 -0.00015 0.00008 0.00000 2.12945 A24 2.05151 -0.00012 0.00001 -0.00063 -0.00054 2.05097 D1 -0.34008 0.00007 0.01024 0.00208 0.01240 -0.32768 D2 1.78785 0.00005 0.01145 0.00064 0.01209 1.79993 D3 -2.47491 -0.00002 0.01087 -0.00116 0.00983 -2.46509 D4 2.84044 0.00001 0.00947 -0.00238 0.00713 2.84757 D5 -1.31482 -0.00001 0.01067 -0.00382 0.00682 -1.30800 D6 0.70561 -0.00008 0.01010 -0.00562 0.00456 0.71017 D7 0.02895 0.00005 -0.00069 0.00180 0.00112 0.03008 D8 -3.11272 0.00001 0.00166 -0.00404 -0.00240 -3.11511 D9 3.12939 0.00011 0.00012 0.00650 0.00668 3.13606 D10 -0.01228 0.00008 0.00247 0.00067 0.00316 -0.00912 D11 0.47393 -0.00016 -0.01460 -0.00567 -0.02027 0.45367 D12 2.61834 -0.00011 -0.01509 -0.00594 -0.02107 2.59727 D13 -1.63431 -0.00013 -0.01550 -0.00686 -0.02230 -1.65661 D14 -1.63890 -0.00003 -0.01649 -0.00275 -0.01918 -1.65807 D15 0.50551 0.00002 -0.01698 -0.00302 -0.01998 0.48553 D16 2.53605 0.00000 -0.01740 -0.00394 -0.02121 2.51484 D17 2.61359 0.00002 -0.01636 -0.00100 -0.01740 2.59620 D18 -1.52519 0.00007 -0.01685 -0.00127 -0.01820 -1.54339 D19 0.50535 0.00005 -0.01727 -0.00219 -0.01944 0.48592 D20 -0.34577 0.00016 0.01028 0.00635 0.01671 -0.32906 D21 2.84135 -0.00009 0.00172 0.00523 0.00701 2.84837 D22 -2.48439 0.00013 0.01044 0.00661 0.01717 -2.46722 D23 0.70274 -0.00012 0.00189 0.00550 0.00747 0.71021 D24 1.77840 0.00019 0.01103 0.00823 0.01925 1.79765 D25 -1.31766 -0.00006 0.00247 0.00712 0.00955 -1.30811 D26 0.03461 0.00002 -0.00084 -0.00223 -0.00307 0.03154 D27 -3.09839 -0.00032 -0.00802 -0.00547 -0.01352 -3.11191 D28 3.12812 0.00028 0.00820 -0.00115 0.00712 3.13524 D29 -0.00488 -0.00006 0.00103 -0.00439 -0.00333 -0.00821 D30 0.14071 -0.00015 -0.00452 -0.00208 -0.00664 0.13407 D31 -3.00081 -0.00011 -0.00676 0.00350 -0.00328 -3.00408 D32 -3.00910 0.00018 0.00233 0.00103 0.00335 -3.00575 D33 0.13257 0.00021 0.00009 0.00660 0.00671 0.13928 Item Value Threshold Converged? Maximum Force 0.000799 0.000450 NO RMS Force 0.000181 0.000300 YES Maximum Displacement 0.033712 0.001800 NO RMS Displacement 0.008406 0.001200 NO Predicted change in Energy=-1.557952D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533486 -0.702420 0.047234 2 6 0 -3.068381 -0.713300 -0.184015 3 6 0 -2.381192 0.620756 0.061066 4 6 0 -3.082005 1.505966 1.022637 5 6 0 -4.376426 1.342215 1.341262 6 6 0 -5.141251 0.248812 0.774528 7 1 0 -1.335222 0.429262 0.423245 8 1 0 -2.620577 -1.493902 0.492214 9 1 0 -2.859616 -1.040815 -1.238416 10 1 0 -5.093717 -1.543638 -0.387738 11 1 0 -2.485122 2.332297 1.436750 12 1 0 -4.896279 2.019622 2.034454 13 1 0 -6.224867 0.236217 0.961715 14 1 0 -2.289999 1.178541 -0.912901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483283 0.000000 3 C 2.526531 1.520526 0.000000 4 C 2.816944 2.526131 1.483022 0.000000 5 C 2.424811 2.874473 2.477976 1.343078 0.000000 6 C 1.342824 2.478155 2.874943 2.425383 1.449716 7 H 3.413354 2.162881 1.123342 2.137713 3.305323 8 H 2.117469 1.125679 2.171398 3.081147 3.442012 9 H 2.137580 1.123659 2.162952 3.412904 3.825478 10 H 1.100321 2.198397 3.499117 3.916149 3.439781 11 H 3.916128 3.498961 2.198336 1.100265 2.136916 12 H 3.389716 3.966318 3.489520 2.139908 1.099838 13 H 2.139645 3.489653 3.966469 3.390214 2.187241 14 H 3.081089 2.171685 1.126079 2.116788 3.075909 6 7 8 9 10 6 C 0.000000 7 H 3.826463 0.000000 8 H 3.077425 2.314185 0.000000 9 H 3.304684 2.691844 1.804857 0.000000 10 H 2.136820 4.321610 2.625492 2.442886 0.000000 11 H 3.440126 2.443564 3.943386 4.321417 5.015615 12 H 2.187052 4.219759 4.461185 4.921987 4.313099 13 H 1.099737 4.922991 4.025499 4.218565 2.503678 14 H 3.441141 1.805078 3.037364 2.314296 3.942955 11 12 13 14 11 H 0.000000 12 H 2.503736 0.000000 13 H 4.313339 2.469099 0.000000 14 H 2.624897 4.023310 4.459299 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 -0.122176 -1.407487 -0.039022 2 6 0 1.195287 -0.750735 0.142899 3 6 0 1.200485 0.742653 -0.143044 4 6 0 -0.112056 1.408334 0.039880 5 6 0 -1.269089 0.726629 0.060205 6 6 0 -1.274324 -0.718077 -0.060093 7 1 0 1.964793 1.235881 0.516090 8 1 0 1.523138 -0.928804 1.204953 9 1 0 1.955075 -1.249446 -0.517872 10 1 0 -0.103409 -2.504392 -0.123608 11 1 0 -0.086106 2.505090 0.123752 12 1 0 -2.240656 1.230503 0.168894 13 1 0 -2.249063 -1.215078 -0.170977 14 1 0 1.527466 0.918351 -1.206184 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1494706 5.0387777 2.6585474 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 131.7472983119 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000506 0.000158 0.005042 Ang= -0.58 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277140556270E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190490 -0.000086710 -0.000029112 2 6 0.000084109 0.000116992 -0.000457422 3 6 0.000160862 -0.000249691 -0.000059289 4 6 -0.000500051 0.000239726 0.000246293 5 6 0.000183629 -0.000030681 0.000100215 6 6 0.000075279 0.000213265 -0.000145789 7 1 0.000003780 0.000023472 -0.000015062 8 1 0.000067313 -0.000141606 0.000118918 9 1 -0.000016628 0.000022031 0.000161705 10 1 0.000029866 0.000015104 0.000086466 11 1 -0.000033238 -0.000008666 -0.000017771 12 1 0.000044747 -0.000050942 -0.000060518 13 1 0.000044857 -0.000024039 0.000087544 14 1 0.000045964 -0.000038255 -0.000016179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000500051 RMS 0.000150439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381478 RMS 0.000077454 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 DE= -1.60D-05 DEPred=-1.56D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.7528D+00 2.2666D-01 Trust test= 1.03D+00 RLast= 7.56D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00089 0.00830 0.01082 0.01384 0.01580 Eigenvalues --- 0.01732 0.02715 0.03622 0.04045 0.05500 Eigenvalues --- 0.05829 0.09602 0.09696 0.09773 0.12404 Eigenvalues --- 0.15966 0.15980 0.15998 0.16182 0.21233 Eigenvalues --- 0.21376 0.21849 0.27783 0.29339 0.30918 Eigenvalues --- 0.35446 0.36846 0.37210 0.37231 0.37236 Eigenvalues --- 0.37255 0.37850 0.38021 0.44702 0.55386 Eigenvalues --- 0.73879 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.25058029D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92500 0.12551 0.03588 -0.09339 0.00700 Iteration 1 RMS(Cart)= 0.00525164 RMS(Int)= 0.00007186 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00007051 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007051 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80300 0.00014 0.00003 0.00000 0.00001 2.80301 R2 2.53757 0.00005 -0.00009 0.00012 0.00007 2.53764 R3 2.07931 -0.00006 0.00029 -0.00039 -0.00010 2.07921 R4 2.87338 0.00001 0.00040 -0.00046 -0.00013 2.87325 R5 2.12723 0.00020 -0.00010 0.00068 0.00058 2.12780 R6 2.12341 -0.00016 0.00061 -0.00095 -0.00034 2.12307 R7 2.80251 0.00038 0.00000 0.00084 0.00080 2.80331 R8 2.12281 -0.00001 0.00053 -0.00038 0.00014 2.12295 R9 2.12798 0.00000 0.00009 -0.00010 -0.00001 2.12797 R10 2.53805 -0.00032 -0.00044 -0.00003 -0.00045 2.53760 R11 2.07920 -0.00003 0.00039 -0.00033 0.00006 2.07926 R12 2.73957 -0.00010 -0.00031 -0.00027 -0.00052 2.73904 R13 2.07839 -0.00009 0.00032 -0.00047 -0.00015 2.07824 R14 2.07820 -0.00003 0.00004 -0.00003 0.00001 2.07821 A1 2.13731 -0.00004 0.00077 -0.00004 0.00059 2.13789 A2 2.02158 0.00003 -0.00043 -0.00002 -0.00039 2.02119 A3 2.12379 0.00000 -0.00031 0.00002 -0.00023 2.12356 A4 1.99856 -0.00008 0.00111 0.00027 0.00111 1.99967 A5 1.88007 -0.00001 0.00032 -0.00105 -0.00064 1.87943 A6 1.90916 0.00005 -0.00089 0.00076 -0.00006 1.90910 A7 1.90900 0.00001 -0.00049 0.00000 -0.00043 1.90857 A8 1.89970 0.00005 0.00003 0.00022 0.00034 1.90004 A9 1.86259 -0.00002 -0.00015 -0.00025 -0.00043 1.86216 A10 1.99834 -0.00001 0.00128 0.00028 0.00126 1.99959 A11 1.89992 0.00003 -0.00046 0.00026 -0.00009 1.89983 A12 1.90898 -0.00003 -0.00006 -0.00021 -0.00021 1.90878 A13 1.90998 0.00000 -0.00066 -0.00012 -0.00069 1.90929 A14 1.87906 0.00003 -0.00016 0.00033 0.00026 1.87932 A15 1.86282 -0.00002 0.00000 -0.00062 -0.00066 1.86217 A16 2.13706 0.00002 0.00097 0.00007 0.00086 2.13792 A17 2.02191 0.00000 -0.00040 -0.00027 -0.00058 2.02132 A18 2.12365 -0.00003 -0.00054 0.00023 -0.00022 2.12342 A19 2.10327 0.00000 0.00029 -0.00024 -0.00003 2.10324 A20 2.12936 -0.00001 -0.00036 0.00026 -0.00005 2.12931 A21 2.05055 0.00000 0.00006 -0.00002 0.00009 2.05064 A22 2.10276 0.00011 0.00022 0.00035 0.00050 2.10326 A23 2.12945 -0.00002 -0.00023 0.00009 -0.00011 2.12934 A24 2.05097 -0.00008 0.00002 -0.00043 -0.00038 2.05059 D1 -0.32768 0.00002 0.00561 0.00172 0.00736 -0.32032 D2 1.79993 -0.00002 0.00594 0.00113 0.00707 1.80701 D3 -2.46509 -0.00002 0.00547 0.00066 0.00618 -2.45891 D4 2.84757 0.00006 0.00514 0.00322 0.00838 2.85595 D5 -1.30800 0.00002 0.00547 0.00264 0.00809 -1.29991 D6 0.71017 0.00001 0.00500 0.00217 0.00720 0.71736 D7 0.03008 -0.00002 0.00056 -0.00158 -0.00101 0.02907 D8 -3.11511 0.00006 0.00159 0.00147 0.00305 -3.11206 D9 3.13606 -0.00006 0.00106 -0.00317 -0.00209 3.13398 D10 -0.00912 0.00002 0.00209 -0.00013 0.00197 -0.00715 D11 0.45367 -0.00005 -0.00912 -0.00196 -0.01108 0.44259 D12 2.59727 -0.00003 -0.00943 -0.00172 -0.01117 2.58610 D13 -1.65661 -0.00006 -0.00972 -0.00243 -0.01212 -1.66873 D14 -1.65807 0.00000 -0.00993 -0.00079 -0.01069 -1.66876 D15 0.48553 0.00002 -0.01024 -0.00055 -0.01078 0.47475 D16 2.51484 0.00000 -0.01053 -0.00126 -0.01173 2.50310 D17 2.59620 -0.00001 -0.00949 -0.00062 -0.01013 2.58607 D18 -1.54339 0.00001 -0.00980 -0.00038 -0.01021 -1.55360 D19 0.48592 -0.00001 -0.01009 -0.00108 -0.01117 0.47475 D20 -0.32906 0.00004 0.00716 0.00231 0.00951 -0.31956 D21 2.84837 0.00002 0.00652 0.00130 0.00784 2.85620 D22 -2.46722 0.00000 0.00736 0.00186 0.00927 -2.45795 D23 0.71021 -0.00002 0.00671 0.00085 0.00760 0.71781 D24 1.79765 0.00001 0.00780 0.00247 0.01026 1.80791 D25 -1.30811 -0.00001 0.00715 0.00146 0.00859 -1.29952 D26 0.03154 -0.00005 -0.00109 -0.00216 -0.00325 0.02830 D27 -3.11191 -0.00003 -0.00072 -0.00092 -0.00165 -3.11356 D28 3.13524 -0.00003 -0.00040 -0.00110 -0.00149 3.13375 D29 -0.00821 -0.00001 -0.00003 0.00014 0.00011 -0.00810 D30 0.13407 0.00004 -0.00311 0.00170 -0.00144 0.13263 D31 -3.00408 -0.00004 -0.00409 -0.00122 -0.00532 -3.00940 D32 -3.00575 0.00001 -0.00347 0.00051 -0.00296 -3.00871 D33 0.13928 -0.00006 -0.00445 -0.00240 -0.00684 0.13244 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.019239 0.001800 NO RMS Displacement 0.005251 0.001200 NO Predicted change in Energy=-2.686514D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533681 -0.702783 0.048202 2 6 0 -3.069220 -0.712268 -0.187200 3 6 0 -2.379930 0.619626 0.063252 4 6 0 -3.083470 1.507780 1.020762 5 6 0 -4.377353 1.343343 1.340213 6 6 0 -5.141217 0.248479 0.775713 7 1 0 -1.336912 0.424831 0.432353 8 1 0 -2.620004 -1.496911 0.483904 9 1 0 -2.863445 -1.034812 -1.243528 10 1 0 -5.093619 -1.545954 -0.383217 11 1 0 -2.487725 2.336260 1.432299 12 1 0 -4.897833 2.022235 2.031355 13 1 0 -6.223912 0.232708 0.967947 14 1 0 -2.279818 1.177082 -0.910021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483290 0.000000 3 C 2.527377 1.520457 0.000000 4 C 2.817015 2.527447 1.483446 0.000000 5 C 2.424946 2.875716 2.478728 1.342841 0.000000 6 C 1.342859 2.478590 2.875771 2.424914 1.449440 7 H 3.411513 2.162807 1.123418 2.137632 3.303356 8 H 2.117223 1.125984 2.171246 3.087262 3.447983 9 H 2.137405 1.123480 2.163013 3.411773 3.824037 10 H 1.100268 2.198100 3.500454 3.916267 3.439664 11 H 3.916305 3.500634 2.198350 1.100298 2.136600 12 H 3.389871 3.967785 3.490068 2.139597 1.099759 13 H 2.139616 3.489903 3.967918 3.389834 2.186749 14 H 3.087391 2.171467 1.126073 2.117344 3.080723 6 7 8 9 10 6 C 0.000000 7 H 3.823838 0.000000 8 H 3.080268 2.311293 0.000000 9 H 3.303395 2.696190 1.804666 0.000000 10 H 2.136673 4.319953 2.621655 2.444397 0.000000 11 H 3.439616 2.444959 3.950969 4.320341 5.015812 12 H 2.186797 4.217661 4.468500 4.920277 4.312825 13 H 1.099741 4.920015 4.026665 4.217816 2.503367 14 H 3.448422 1.804695 3.034632 2.311779 3.950940 11 12 13 14 11 H 0.000000 12 H 2.503218 0.000000 13 H 4.312731 2.468142 0.000000 14 H 2.621714 4.027404 4.469283 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 -0.116883 -1.408014 -0.038831 2 6 0 1.198825 -0.746744 0.139452 3 6 0 1.198178 0.747945 -0.139280 4 6 0 -0.118418 1.407940 0.038468 5 6 0 -1.272444 0.721638 0.059287 6 6 0 -1.271669 -0.722943 -0.059295 7 1 0 1.956004 1.241783 0.526972 8 1 0 1.532116 -0.928489 1.199512 9 1 0 1.957377 -1.240109 -0.526427 10 1 0 -0.094468 -2.505035 -0.120262 11 1 0 -0.097322 2.505033 0.119691 12 1 0 -2.246103 1.221784 0.165644 13 1 0 -2.244866 -1.224154 -0.164681 14 1 0 1.531732 0.930248 -1.199256 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1495494 5.0369324 2.6568540 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 131.7383656542 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000274 0.000065 -0.001987 Ang= -0.23 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) = 0.277117378001E-01 A.U. after 10 cycles NFock= 9 Conv=0.21D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000118857 0.000014837 0.000040215 2 6 0.000029177 0.000020308 -0.000145275 3 6 0.000016109 0.000049316 0.000051581 4 6 0.000021935 -0.000003643 0.000039516 5 6 0.000067026 0.000107026 -0.000066459 6 6 0.000015221 -0.000177062 0.000052080 7 1 -0.000017612 0.000037423 0.000015101 8 1 0.000008134 -0.000049431 0.000029618 9 1 -0.000014673 0.000012639 0.000043063 10 1 -0.000005057 0.000010420 0.000008477 11 1 -0.000009051 -0.000027565 -0.000021128 12 1 0.000010759 -0.000015225 -0.000007015 13 1 -0.000001888 0.000022811 -0.000046424 14 1 -0.000001223 -0.000001854 0.000006650 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177062 RMS 0.000051772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086195 RMS 0.000026763 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 7 8 9 10 DE= -2.32D-06 DEPred=-2.69D-06 R= 8.63D-01 TightC=F SS= 1.41D+00 RLast= 4.50D-02 DXNew= 2.7528D+00 1.3507D-01 Trust test= 8.63D-01 RLast= 4.50D-02 DXMaxT set to 1.64D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00070 0.00838 0.01077 0.01412 0.01576 Eigenvalues --- 0.02160 0.02739 0.03621 0.03999 0.05500 Eigenvalues --- 0.05834 0.09622 0.09707 0.09822 0.12380 Eigenvalues --- 0.15961 0.15974 0.15999 0.16211 0.21196 Eigenvalues --- 0.21402 0.22031 0.28782 0.30152 0.31428 Eigenvalues --- 0.35457 0.36741 0.37209 0.37235 0.37242 Eigenvalues --- 0.37299 0.37717 0.38019 0.44442 0.55795 Eigenvalues --- 0.73918 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.33523760D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83071 0.22359 -0.01492 -0.01835 -0.02103 Iteration 1 RMS(Cart)= 0.00210179 RMS(Int)= 0.00002770 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80301 0.00007 -0.00009 0.00017 0.00007 2.80308 R2 2.53764 -0.00008 -0.00004 -0.00012 -0.00014 2.53749 R3 2.07921 -0.00001 0.00008 -0.00008 0.00000 2.07921 R4 2.87325 0.00007 0.00011 0.00005 0.00013 2.87337 R5 2.12780 0.00006 0.00002 0.00017 0.00019 2.12799 R6 2.12307 -0.00005 0.00017 -0.00025 -0.00008 2.12299 R7 2.80331 -0.00006 -0.00029 0.00008 -0.00022 2.80309 R8 2.12295 -0.00002 0.00016 -0.00012 0.00004 2.12300 R9 2.12797 -0.00001 0.00005 -0.00006 -0.00001 2.12796 R10 2.53760 -0.00004 0.00004 -0.00023 -0.00018 2.53742 R11 2.07926 -0.00003 0.00012 -0.00014 -0.00002 2.07924 R12 2.73904 0.00009 -0.00001 0.00008 0.00010 2.73914 R13 2.07824 -0.00002 0.00012 -0.00015 -0.00003 2.07821 R14 2.07821 -0.00001 0.00006 -0.00007 0.00000 2.07821 A1 2.13789 -0.00003 0.00024 0.00002 0.00021 2.13810 A2 2.02119 0.00003 -0.00015 0.00003 -0.00009 2.02110 A3 2.12356 0.00000 -0.00007 -0.00007 -0.00011 2.12346 A4 1.99967 0.00000 0.00055 0.00004 0.00048 2.00015 A5 1.87943 -0.00002 0.00002 -0.00030 -0.00024 1.87918 A6 1.90910 0.00000 -0.00027 0.00006 -0.00017 1.90892 A7 1.90857 0.00001 -0.00015 0.00012 -0.00001 1.90856 A8 1.90004 0.00001 -0.00008 0.00009 0.00004 1.90009 A9 1.86216 0.00000 -0.00011 -0.00002 -0.00014 1.86202 A10 1.99959 0.00001 0.00046 0.00021 0.00055 2.00015 A11 1.89983 0.00003 -0.00022 0.00035 0.00018 1.90001 A12 1.90878 -0.00001 0.00012 -0.00023 -0.00009 1.90869 A13 1.90929 -0.00003 -0.00028 -0.00020 -0.00045 1.90884 A14 1.87932 -0.00001 -0.00009 -0.00002 -0.00008 1.87924 A15 1.86217 0.00000 -0.00001 -0.00014 -0.00016 1.86201 A16 2.13792 -0.00001 0.00037 -0.00004 0.00026 2.13818 A17 2.02132 -0.00001 -0.00027 -0.00002 -0.00026 2.02106 A18 2.12342 0.00002 -0.00010 0.00005 -0.00001 2.12341 A19 2.10324 0.00003 0.00010 0.00007 0.00014 2.10338 A20 2.12931 -0.00002 -0.00011 -0.00001 -0.00010 2.12921 A21 2.05064 -0.00001 0.00001 -0.00007 -0.00004 2.05060 A22 2.10326 0.00001 0.00004 0.00014 0.00015 2.10342 A23 2.12934 -0.00001 -0.00008 -0.00004 -0.00011 2.12923 A24 2.05059 0.00000 0.00004 -0.00010 -0.00004 2.05054 D1 -0.32032 0.00001 0.00204 0.00099 0.00305 -0.31727 D2 1.80701 0.00001 0.00223 0.00094 0.00317 1.81018 D3 -2.45891 0.00000 0.00197 0.00080 0.00278 -2.45612 D4 2.85595 0.00001 0.00117 0.00156 0.00274 2.85868 D5 -1.29991 0.00001 0.00136 0.00151 0.00286 -1.29705 D6 0.71736 0.00000 0.00109 0.00136 0.00247 0.71984 D7 0.02907 0.00002 0.00045 0.00010 0.00055 0.02962 D8 -3.11206 -0.00003 -0.00026 -0.00081 -0.00107 -3.11314 D9 3.13398 0.00003 0.00137 -0.00050 0.00088 3.13486 D10 -0.00715 -0.00002 0.00066 -0.00141 -0.00075 -0.00790 D11 0.44259 -0.00002 -0.00342 -0.00104 -0.00446 0.43812 D12 2.58610 -0.00002 -0.00363 -0.00089 -0.00453 2.58157 D13 -1.66873 -0.00001 -0.00369 -0.00098 -0.00467 -1.67340 D14 -1.66876 0.00000 -0.00371 -0.00077 -0.00447 -1.67323 D15 0.47475 0.00000 -0.00392 -0.00061 -0.00453 0.47021 D16 2.50310 0.00001 -0.00399 -0.00071 -0.00468 2.49843 D17 2.58607 -0.00001 -0.00345 -0.00087 -0.00432 2.58175 D18 -1.55360 -0.00001 -0.00366 -0.00071 -0.00439 -1.55799 D19 0.47475 0.00000 -0.00373 -0.00081 -0.00453 0.47022 D20 -0.31956 0.00001 0.00259 0.00011 0.00271 -0.31685 D21 2.85620 0.00002 0.00268 0.00052 0.00320 2.85941 D22 -2.45795 -0.00002 0.00277 -0.00035 0.00243 -2.45552 D23 0.71781 -0.00001 0.00285 0.00006 0.00293 0.72073 D24 1.80791 0.00000 0.00297 -0.00007 0.00290 1.81081 D25 -1.29952 0.00001 0.00306 0.00034 0.00339 -1.29613 D26 0.02830 0.00002 -0.00010 0.00097 0.00087 0.02917 D27 -3.11356 0.00001 -0.00029 0.00023 -0.00006 -3.11362 D28 3.13375 0.00001 -0.00019 0.00053 0.00035 3.13410 D29 -0.00810 0.00000 -0.00039 -0.00021 -0.00059 -0.00869 D30 0.13263 -0.00003 -0.00155 -0.00112 -0.00267 0.12996 D31 -3.00940 0.00001 -0.00086 -0.00026 -0.00112 -3.01052 D32 -3.00871 -0.00002 -0.00136 -0.00041 -0.00178 -3.01049 D33 0.13244 0.00003 -0.00068 0.00045 -0.00022 0.13222 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.006914 0.001800 NO RMS Displacement 0.002102 0.001200 NO Predicted change in Energy=-4.433915D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533715 -0.703306 0.049105 2 6 0 -3.069540 -0.711931 -0.188345 3 6 0 -2.379480 0.619225 0.064304 4 6 0 -3.083784 1.508207 1.020301 5 6 0 -4.377681 1.344017 1.339412 6 6 0 -5.141082 0.247745 0.776890 7 1 0 -1.337520 0.423422 0.435922 8 1 0 -2.619482 -1.498381 0.480245 9 1 0 -2.865350 -1.032077 -1.245665 10 1 0 -5.093648 -1.546953 -0.381393 11 1 0 -2.488454 2.337551 1.430669 12 1 0 -4.898409 2.023712 2.029548 13 1 0 -6.223681 0.231594 0.969627 14 1 0 -2.276313 1.176787 -0.908586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483329 0.000000 3 C 2.527855 1.520523 0.000000 4 C 2.817146 2.527853 1.483329 0.000000 5 C 2.425030 2.876142 2.478716 1.342744 0.000000 6 C 1.342783 2.478698 2.876148 2.424972 1.449491 7 H 3.410983 2.163014 1.123441 2.137217 3.302479 8 H 2.117147 1.126085 2.171373 3.089791 3.450892 9 H 2.137278 1.123438 2.163073 3.411064 3.823034 10 H 1.100270 2.198077 3.501097 3.916415 3.439693 11 H 3.916456 3.501172 2.198062 1.100287 2.136496 12 H 3.389953 3.968318 3.489953 2.139436 1.099741 13 H 2.139483 3.489949 3.968344 3.389876 2.186765 14 H 3.089949 2.171454 1.126069 2.117180 3.081754 6 7 8 9 10 6 C 0.000000 7 H 3.822853 0.000000 8 H 3.081465 2.310566 0.000000 9 H 3.302670 2.698236 1.804620 0.000000 10 H 2.136542 4.319592 2.620358 2.444867 0.000000 11 H 3.439644 2.445008 3.954093 4.319630 5.015972 12 H 2.186801 4.216693 4.472023 4.919165 4.312819 13 H 1.099740 4.918964 4.027724 4.216962 2.503090 14 H 3.451210 1.804603 3.033667 2.310772 3.953994 11 12 13 14 11 H 0.000000 12 H 2.503004 0.000000 13 H 4.312718 2.468089 0.000000 14 H 2.620017 4.028063 4.472447 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 -0.117566 -1.408083 -0.038497 2 6 0 1.198767 -0.747467 0.137900 3 6 0 1.198541 0.747849 -0.137816 4 6 0 -0.118054 1.408016 0.038316 5 6 0 -1.272263 0.722188 0.058408 6 6 0 -1.272026 -0.722594 -0.058326 7 1 0 1.954854 1.240609 0.530988 8 1 0 1.534418 -0.931601 1.196909 9 1 0 1.955492 -1.240025 -0.530582 10 1 0 -0.095783 -2.505159 -0.119388 11 1 0 -0.096684 2.505169 0.118499 12 1 0 -2.245771 1.222822 0.163653 13 1 0 -2.245415 -1.223513 -0.163318 14 1 0 1.534491 0.932244 -1.196669 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1490345 5.0368713 2.6561827 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 131.7353417808 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 -0.000005 0.000175 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277113551740E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-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 -0.000016479 -0.000006120 0.000003740 2 6 0.000024032 -0.000008690 -0.000032582 3 6 0.000039670 -0.000019208 0.000006068 4 6 0.000046339 0.000051326 -0.000017790 5 6 -0.000034710 -0.000027525 0.000045210 6 6 -0.000019608 0.000007739 -0.000017075 7 1 -0.000014226 0.000005195 0.000001655 8 1 -0.000000948 -0.000001057 -0.000001391 9 1 -0.000011237 0.000010783 0.000013975 10 1 0.000003209 -0.000004982 0.000011174 11 1 0.000000010 -0.000012103 0.000001513 12 1 -0.000010936 0.000002052 -0.000009216 13 1 -0.000000617 0.000003829 0.000000259 14 1 -0.000004499 -0.000001239 -0.000005540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051326 RMS 0.000018971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062460 RMS 0.000009862 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 7 8 9 10 11 DE= -3.83D-07 DEPred=-4.43D-07 R= 8.63D-01 Trust test= 8.63D-01 RLast= 1.73D-02 DXMaxT set to 1.64D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00065 0.00800 0.01091 0.01464 0.01556 Eigenvalues --- 0.02365 0.02778 0.03617 0.04149 0.05498 Eigenvalues --- 0.05826 0.09614 0.09652 0.09900 0.12440 Eigenvalues --- 0.15941 0.15973 0.16012 0.16237 0.21322 Eigenvalues --- 0.21386 0.22014 0.28834 0.30389 0.31807 Eigenvalues --- 0.35327 0.37143 0.37217 0.37225 0.37278 Eigenvalues --- 0.37309 0.37902 0.38012 0.44764 0.56037 Eigenvalues --- 0.75194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.29507886D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05271 0.03303 -0.06365 -0.01379 -0.00829 Iteration 1 RMS(Cart)= 0.00127579 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000100 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80308 0.00002 -0.00002 0.00004 0.00002 2.80310 R2 2.53749 0.00001 0.00000 -0.00004 -0.00004 2.53745 R3 2.07921 0.00000 -0.00001 0.00002 0.00001 2.07921 R4 2.87337 0.00001 -0.00001 0.00003 0.00002 2.87339 R5 2.12799 0.00000 0.00011 -0.00005 0.00005 2.12804 R6 2.12299 -0.00002 -0.00005 0.00000 -0.00005 2.12294 R7 2.80309 0.00002 0.00002 -0.00003 -0.00001 2.80307 R8 2.12300 -0.00001 0.00003 -0.00003 0.00000 2.12300 R9 2.12796 0.00000 0.00001 0.00000 0.00001 2.12797 R10 2.53742 0.00006 -0.00003 0.00010 0.00007 2.53749 R11 2.07924 -0.00001 0.00001 -0.00002 -0.00001 2.07923 R12 2.73914 0.00001 -0.00004 0.00002 -0.00002 2.73912 R13 2.07821 0.00000 -0.00001 0.00001 0.00000 2.07820 R14 2.07821 0.00000 0.00002 -0.00001 0.00001 2.07822 A1 2.13810 0.00001 0.00010 0.00009 0.00018 2.13828 A2 2.02110 0.00000 -0.00006 -0.00005 -0.00011 2.02099 A3 2.12346 0.00000 -0.00003 -0.00004 -0.00006 2.12339 A4 2.00015 0.00001 0.00025 0.00007 0.00031 2.00046 A5 1.87918 0.00000 -0.00012 0.00005 -0.00007 1.87911 A6 1.90892 -0.00001 -0.00002 -0.00019 -0.00020 1.90872 A7 1.90856 0.00000 -0.00007 0.00008 0.00001 1.90857 A8 1.90009 0.00000 0.00003 -0.00007 -0.00004 1.90005 A9 1.86202 0.00000 -0.00009 0.00005 -0.00004 1.86198 A10 2.00015 0.00000 0.00024 0.00008 0.00031 2.00045 A11 1.90001 0.00000 -0.00003 0.00007 0.00004 1.90005 A12 1.90869 0.00000 0.00001 -0.00009 -0.00008 1.90861 A13 1.90884 0.00000 -0.00015 -0.00008 -0.00022 1.90861 A14 1.87924 0.00000 0.00001 -0.00005 -0.00003 1.87921 A15 1.86201 0.00000 -0.00010 0.00007 -0.00004 1.86197 A16 2.13818 -0.00001 0.00017 0.00000 0.00016 2.13833 A17 2.02106 0.00000 -0.00014 -0.00001 -0.00015 2.02091 A18 2.12341 0.00001 -0.00002 0.00002 0.00001 2.12342 A19 2.10338 0.00000 0.00001 0.00004 0.00005 2.10343 A20 2.12921 0.00001 -0.00002 0.00004 0.00002 2.12923 A21 2.05060 -0.00001 0.00001 -0.00008 -0.00007 2.05053 A22 2.10342 0.00000 0.00007 -0.00004 0.00003 2.10345 A23 2.12923 0.00000 -0.00003 0.00002 -0.00001 2.12922 A24 2.05054 0.00000 -0.00005 0.00002 -0.00003 2.05052 D1 -0.31727 0.00000 0.00133 0.00068 0.00201 -0.31527 D2 1.81018 0.00000 0.00132 0.00086 0.00217 1.81235 D3 -2.45612 0.00000 0.00113 0.00085 0.00199 -2.45414 D4 2.85868 0.00000 0.00123 0.00072 0.00195 2.86063 D5 -1.29705 0.00000 0.00121 0.00090 0.00211 -1.29493 D6 0.71984 0.00000 0.00103 0.00090 0.00193 0.72176 D7 0.02962 -0.00001 0.00000 -0.00040 -0.00040 0.02922 D8 -3.11314 0.00000 0.00018 -0.00042 -0.00025 -3.11338 D9 3.13486 -0.00001 0.00011 -0.00044 -0.00033 3.13452 D10 -0.00790 0.00000 0.00028 -0.00047 -0.00018 -0.00808 D11 0.43812 0.00000 -0.00207 -0.00067 -0.00274 0.43539 D12 2.58157 0.00000 -0.00212 -0.00066 -0.00279 2.57879 D13 -1.67340 0.00000 -0.00226 -0.00059 -0.00285 -1.67625 D14 -1.67323 0.00000 -0.00203 -0.00084 -0.00287 -1.67610 D15 0.47021 0.00000 -0.00209 -0.00083 -0.00292 0.46730 D16 2.49843 0.00000 -0.00222 -0.00076 -0.00298 2.49545 D17 2.58175 0.00000 -0.00190 -0.00091 -0.00281 2.57894 D18 -1.55799 0.00000 -0.00195 -0.00090 -0.00286 -1.56085 D19 0.47022 0.00000 -0.00209 -0.00083 -0.00292 0.46730 D20 -0.31685 0.00001 0.00168 0.00046 0.00214 -0.31470 D21 2.85941 0.00000 0.00155 0.00004 0.00158 2.86099 D22 -2.45552 0.00000 0.00167 0.00037 0.00205 -2.45347 D23 0.72073 0.00000 0.00154 -0.00005 0.00149 0.72222 D24 1.81081 0.00000 0.00186 0.00036 0.00222 1.81303 D25 -1.29613 -0.00001 0.00173 -0.00006 0.00166 -1.29446 D26 0.02917 -0.00001 -0.00036 -0.00018 -0.00054 0.02864 D27 -3.11362 0.00000 -0.00028 0.00020 -0.00008 -3.11370 D28 3.13410 0.00000 -0.00022 0.00027 0.00005 3.13415 D29 -0.00869 0.00001 -0.00014 0.00065 0.00051 -0.00818 D30 0.12996 0.00001 -0.00057 0.00013 -0.00044 0.12952 D31 -3.01052 0.00000 -0.00073 0.00015 -0.00058 -3.01110 D32 -3.01049 0.00000 -0.00064 -0.00024 -0.00088 -3.01136 D33 0.13222 -0.00001 -0.00081 -0.00021 -0.00102 0.13120 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.004212 0.001800 NO RMS Displacement 0.001276 0.001200 NO Predicted change in Energy=-7.206763D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533715 -0.703551 0.049618 2 6 0 -3.069719 -0.711695 -0.189008 3 6 0 -2.379164 0.618982 0.064872 4 6 0 -3.084008 1.508606 1.019862 5 6 0 -4.377885 1.344274 1.339139 6 6 0 -5.141096 0.247526 0.777315 7 1 0 -1.337908 0.422489 0.438098 8 1 0 -2.619136 -1.499213 0.478016 9 1 0 -2.866566 -1.030348 -1.246951 10 1 0 -5.093546 -1.547689 -0.380057 11 1 0 -2.488847 2.338293 1.429765 12 1 0 -4.898874 2.024466 2.028584 13 1 0 -6.223589 0.230981 0.970632 14 1 0 -2.274086 1.176492 -0.907850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483338 0.000000 3 C 2.528126 1.520534 0.000000 4 C 2.817209 2.528104 1.483322 0.000000 5 C 2.425023 2.876376 2.478849 1.342781 0.000000 6 C 1.342759 2.478807 2.876426 2.425028 1.449480 7 H 3.410582 2.163055 1.123442 2.137047 3.301973 8 H 2.117124 1.126113 2.171411 3.091388 3.452557 9 H 2.137118 1.123412 2.163037 3.410573 3.822405 10 H 1.100273 2.198013 3.501471 3.916498 3.439660 11 H 3.916518 3.501467 2.197953 1.100281 2.136528 12 H 3.389944 3.968639 3.490056 2.139479 1.099738 13 H 2.139461 3.490029 3.968697 3.389944 2.186743 14 H 3.091477 2.171409 1.126075 2.117155 3.082707 6 7 8 9 10 6 C 0.000000 7 H 3.822293 0.000000 8 H 3.082362 2.309995 0.000000 9 H 3.302136 2.699430 1.804596 0.000000 10 H 2.136486 4.319236 2.619417 2.445115 0.000000 11 H 3.439684 2.445071 3.955914 4.319169 5.016052 12 H 2.186746 4.216214 4.474123 4.918464 4.312742 13 H 1.099744 4.918349 4.028439 4.216424 2.503004 14 H 3.452898 1.804584 3.032998 2.310014 3.955892 11 12 13 14 11 H 0.000000 12 H 2.503059 0.000000 13 H 4.312757 2.467938 0.000000 14 H 2.619227 4.028798 4.474512 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 -0.118478 -1.408041 -0.038273 2 6 0 1.198454 -0.748305 0.137030 3 6 0 1.199098 0.747342 -0.136950 4 6 0 -0.117329 1.408133 0.038032 5 6 0 -1.271939 0.722912 0.058165 6 6 0 -1.272525 -0.721902 -0.058043 7 1 0 1.954612 1.239121 0.533478 8 1 0 1.535493 -0.933971 1.195361 9 1 0 1.953823 -1.240673 -0.533078 10 1 0 -0.097443 -2.505186 -0.118468 11 1 0 -0.095376 2.505294 0.117873 12 1 0 -2.245234 1.224119 0.162631 13 1 0 -2.246241 -1.222314 -0.162459 14 1 0 1.536680 0.932774 -1.195108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488578 5.0365322 2.6557605 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 131.7329844690 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: "H:\3rd Year Comp\Diels-Alder\cyclohexdiene_opt_SE_AM1_3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000068 0.000001 0.000285 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277112893963E-01 A.U. after 9 cycles NFock= 8 Conv=0.22D-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 0.000012724 -0.000010332 -0.000006607 2 6 0.000006328 -0.000018055 0.000011650 3 6 0.000013001 -0.000002865 -0.000003253 4 6 -0.000008097 -0.000001334 0.000020138 5 6 0.000008725 0.000005090 -0.000013271 6 6 -0.000010222 0.000016350 0.000010652 7 1 -0.000006444 -0.000001860 -0.000001254 8 1 -0.000003864 0.000013685 -0.000009252 9 1 -0.000003504 0.000000357 -0.000008039 10 1 0.000001845 -0.000003998 0.000000188 11 1 -0.000005100 0.000000501 0.000000443 12 1 -0.000001915 0.000000182 0.000001871 13 1 0.000000108 0.000002562 0.000000350 14 1 -0.000003585 -0.000000283 -0.000003615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020138 RMS 0.000008070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021091 RMS 0.000004556 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 7 8 9 10 11 12 DE= -6.58D-08 DEPred=-7.21D-08 R= 9.13D-01 Trust test= 9.13D-01 RLast= 1.11D-02 DXMaxT set to 1.64D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00747 0.01087 0.01510 0.01574 Eigenvalues --- 0.02418 0.02805 0.03616 0.04153 0.05502 Eigenvalues --- 0.05786 0.09594 0.09643 0.09925 0.12565 Eigenvalues --- 0.15950 0.15999 0.16069 0.16206 0.21341 Eigenvalues --- 0.21412 0.21924 0.28962 0.30335 0.31885 Eigenvalues --- 0.35488 0.37140 0.37212 0.37238 0.37304 Eigenvalues --- 0.37379 0.37997 0.38398 0.45283 0.58294 Eigenvalues --- 0.76051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.88882950D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97256 0.09290 -0.04980 -0.02004 0.00438 Iteration 1 RMS(Cart)= 0.00027255 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80310 0.00000 0.00001 -0.00002 -0.00001 2.80310 R2 2.53745 0.00002 -0.00001 0.00003 0.00002 2.53747 R3 2.07921 0.00000 0.00000 0.00001 0.00001 2.07922 R4 2.87339 0.00000 0.00001 -0.00001 0.00000 2.87339 R5 2.12804 -0.00002 0.00001 -0.00006 -0.00004 2.12800 R6 2.12294 0.00001 0.00000 0.00002 0.00001 2.12295 R7 2.80307 0.00001 0.00000 0.00003 0.00004 2.80311 R8 2.12300 -0.00001 0.00000 -0.00002 -0.00002 2.12298 R9 2.12797 0.00000 0.00000 0.00000 0.00000 2.12798 R10 2.53749 -0.00001 -0.00003 0.00000 -0.00002 2.53746 R11 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R12 2.73912 0.00000 0.00000 -0.00002 -0.00001 2.73911 R13 2.07820 0.00000 0.00000 0.00000 0.00000 2.07820 R14 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 A1 2.13828 0.00000 0.00001 0.00005 0.00006 2.13834 A2 2.02099 0.00000 -0.00001 -0.00005 -0.00005 2.02094 A3 2.12339 0.00000 -0.00001 0.00000 -0.00001 2.12338 A4 2.00046 0.00000 0.00003 0.00002 0.00004 2.00050 A5 1.87911 0.00000 -0.00001 0.00005 0.00003 1.87915 A6 1.90872 0.00000 -0.00001 -0.00008 -0.00008 1.90864 A7 1.90857 0.00000 0.00000 0.00000 -0.00001 1.90857 A8 1.90005 0.00000 0.00001 -0.00002 -0.00001 1.90005 A9 1.86198 0.00000 -0.00001 0.00003 0.00002 1.86201 A10 2.00045 0.00000 0.00004 0.00002 0.00005 2.00050 A11 1.90005 0.00000 0.00001 -0.00002 -0.00001 1.90004 A12 1.90861 0.00000 -0.00001 -0.00003 -0.00004 1.90857 A13 1.90861 0.00000 -0.00003 0.00000 -0.00003 1.90859 A14 1.87921 0.00000 0.00000 0.00000 0.00000 1.87921 A15 1.86197 0.00000 -0.00001 0.00004 0.00002 1.86200 A16 2.13833 0.00000 0.00002 0.00000 0.00002 2.13835 A17 2.02091 0.00000 -0.00001 0.00002 0.00001 2.02092 A18 2.12342 0.00000 -0.00001 -0.00002 -0.00003 2.12339 A19 2.10343 0.00000 0.00001 0.00000 0.00001 2.10344 A20 2.12923 0.00000 -0.00001 0.00002 0.00001 2.12923 A21 2.05053 0.00000 0.00000 -0.00002 -0.00002 2.05051 A22 2.10345 0.00000 0.00001 -0.00001 0.00001 2.10345 A23 2.12922 0.00000 -0.00001 0.00002 0.00001 2.12923 A24 2.05052 0.00000 -0.00001 -0.00001 -0.00002 2.05050 D1 -0.31527 0.00000 0.00021 0.00036 0.00057 -0.31470 D2 1.81235 0.00000 0.00021 0.00040 0.00061 1.81296 D3 -2.45414 0.00000 0.00018 0.00043 0.00061 -2.45353 D4 2.86063 0.00000 0.00023 0.00029 0.00051 2.86114 D5 -1.29493 0.00000 0.00023 0.00033 0.00055 -1.29438 D6 0.72176 0.00000 0.00020 0.00035 0.00056 0.72232 D7 0.02922 0.00000 0.00003 -0.00023 -0.00021 0.02902 D8 -3.11338 0.00000 -0.00001 -0.00011 -0.00012 -3.11350 D9 3.13452 0.00000 0.00000 -0.00015 -0.00015 3.13438 D10 -0.00808 0.00000 -0.00003 -0.00003 -0.00006 -0.00814 D11 0.43539 0.00000 -0.00030 -0.00019 -0.00049 0.43490 D12 2.57879 0.00000 -0.00030 -0.00019 -0.00049 2.57829 D13 -1.67625 0.00000 -0.00032 -0.00017 -0.00049 -1.67674 D14 -1.67610 0.00000 -0.00030 -0.00026 -0.00055 -1.67666 D15 0.46730 0.00000 -0.00030 -0.00026 -0.00056 0.46674 D16 2.49545 0.00000 -0.00031 -0.00024 -0.00056 2.49489 D17 2.57894 0.00000 -0.00029 -0.00029 -0.00057 2.57836 D18 -1.56085 0.00000 -0.00029 -0.00029 -0.00058 -1.56143 D19 0.46730 0.00000 -0.00031 -0.00027 -0.00058 0.46672 D20 -0.31470 0.00000 0.00019 -0.00012 0.00007 -0.31463 D21 2.86099 0.00000 0.00026 -0.00002 0.00024 2.86123 D22 -2.45347 0.00000 0.00017 -0.00010 0.00007 -2.45340 D23 0.72222 0.00000 0.00024 0.00000 0.00024 0.72246 D24 1.81303 -0.00001 0.00020 -0.00015 0.00006 1.81308 D25 -1.29446 0.00000 0.00027 -0.00004 0.00023 -1.29424 D26 0.02864 0.00000 0.00003 0.00027 0.00031 0.02894 D27 -3.11370 0.00000 0.00003 0.00005 0.00008 -3.11362 D28 3.13415 0.00000 -0.00003 0.00016 0.00013 3.13428 D29 -0.00818 0.00000 -0.00004 -0.00006 -0.00010 -0.00828 D30 0.12952 0.00000 -0.00016 -0.00010 -0.00026 0.12927 D31 -3.01110 0.00000 -0.00013 -0.00021 -0.00034 -3.01144 D32 -3.01136 0.00000 -0.00015 0.00012 -0.00004 -3.01140 D33 0.13120 0.00000 -0.00012 0.00000 -0.00012 0.13108 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000976 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-7.783146D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5205 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1234 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1234 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3428 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1003 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4495 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0997 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5143 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.7943 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.6613 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.618 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.6653 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.3617 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.3531 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.865 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.6837 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.6174 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.8647 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.3551 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.3555 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.6709 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.6832 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.5176 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.7898 -DE/DX = 0.0 ! ! A18 A(5,4,11) 121.6629 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.5176 -DE/DX = 0.0 ! ! A20 A(4,5,12) 121.9957 -DE/DX = 0.0 ! ! A21 A(6,5,12) 117.4867 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.5187 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.9954 -DE/DX = 0.0 ! ! A24 A(5,6,13) 117.4859 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.0635 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 103.8401 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -140.6117 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 163.9021 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -74.1943 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 41.3539 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.6743 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3838 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 179.595 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.4631 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 24.9458 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 147.7535 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -96.042 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -96.0336 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 26.7741 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 142.9786 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 147.7623 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -89.43 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 26.7745 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -18.031 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 163.9227 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -140.5736 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 41.3802 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 103.8789 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -74.1673 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.6407 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.4017 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 179.5738 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.4686 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 7.4211 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -172.5234 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -172.5384 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 7.5171 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.533715 -0.703551 0.049618 2 6 0 -3.069719 -0.711695 -0.189008 3 6 0 -2.379164 0.618982 0.064872 4 6 0 -3.084008 1.508606 1.019862 5 6 0 -4.377885 1.344274 1.339139 6 6 0 -5.141096 0.247526 0.777315 7 1 0 -1.337908 0.422489 0.438098 8 1 0 -2.619136 -1.499213 0.478016 9 1 0 -2.866566 -1.030348 -1.246951 10 1 0 -5.093546 -1.547689 -0.380057 11 1 0 -2.488847 2.338293 1.429765 12 1 0 -4.898874 2.024466 2.028584 13 1 0 -6.223589 0.230981 0.970632 14 1 0 -2.274086 1.176492 -0.907850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483338 0.000000 3 C 2.528126 1.520534 0.000000 4 C 2.817209 2.528104 1.483322 0.000000 5 C 2.425023 2.876376 2.478849 1.342781 0.000000 6 C 1.342759 2.478807 2.876426 2.425028 1.449480 7 H 3.410582 2.163055 1.123442 2.137047 3.301973 8 H 2.117124 1.126113 2.171411 3.091388 3.452557 9 H 2.137118 1.123412 2.163037 3.410573 3.822405 10 H 1.100273 2.198013 3.501471 3.916498 3.439660 11 H 3.916518 3.501467 2.197953 1.100281 2.136528 12 H 3.389944 3.968639 3.490056 2.139479 1.099738 13 H 2.139461 3.490029 3.968697 3.389944 2.186743 14 H 3.091477 2.171409 1.126075 2.117155 3.082707 6 7 8 9 10 6 C 0.000000 7 H 3.822293 0.000000 8 H 3.082362 2.309995 0.000000 9 H 3.302136 2.699430 1.804596 0.000000 10 H 2.136486 4.319236 2.619417 2.445115 0.000000 11 H 3.439684 2.445071 3.955914 4.319169 5.016052 12 H 2.186746 4.216214 4.474123 4.918464 4.312742 13 H 1.099744 4.918349 4.028439 4.216424 2.503004 14 H 3.452898 1.804584 3.032998 2.310014 3.955892 11 12 13 14 11 H 0.000000 12 H 2.503059 0.000000 13 H 4.312757 2.467938 0.000000 14 H 2.619227 4.028798 4.474512 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 -0.118478 -1.408041 -0.038273 2 6 0 1.198454 -0.748305 0.137030 3 6 0 1.199098 0.747342 -0.136950 4 6 0 -0.117329 1.408133 0.038032 5 6 0 -1.271939 0.722912 0.058165 6 6 0 -1.272525 -0.721902 -0.058043 7 1 0 1.954612 1.239121 0.533478 8 1 0 1.535493 -0.933971 1.195361 9 1 0 1.953823 -1.240673 -0.533078 10 1 0 -0.097443 -2.505186 -0.118468 11 1 0 -0.095376 2.505294 0.117873 12 1 0 -2.245234 1.224119 0.162631 13 1 0 -2.246241 -1.222314 -0.162459 14 1 0 1.536680 0.932774 -1.195108 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1488578 5.0365322 2.6557605 ********************************************************************** 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 -- -1.42072 -1.15737 -1.15728 -0.87772 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61857 -0.56622 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46148 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18117 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154909 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129147 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129147 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154912 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140041 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140046 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.913750 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912187 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913752 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877232 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877236 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872728 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872730 0.000000 14 H 0.000000 0.912184 Mulliken charges: 1 1 C -0.154909 2 C -0.129147 3 C -0.129147 4 C -0.154912 5 C -0.140041 6 C -0.140046 7 H 0.086250 8 H 0.087813 9 H 0.086248 10 H 0.122768 11 H 0.122764 12 H 0.127272 13 H 0.127270 14 H 0.087816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032141 2 C 0.044915 3 C 0.044920 4 C -0.032148 5 C -0.012769 6 C -0.012776 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4314 Y= -0.0001 Z= 0.0001 Tot= 0.4314 N-N= 1.317329844690D+02 E-N=-2.214846532109D+02 KE=-2.018626689275D+01 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RAM1|ZDO|C6H8|AS12713|16-Nov-2015| 0||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-4.5337152216,-0.7035514723,0.0496182559|C,-3.0697193254, -0.7116950209,-0.1890080022|C,-2.3791635743,0.618982172,0.0648715041|C ,-3.0840084787,1.5086064399,1.0198617702|C,-4.3778849741,1.3442742414, 1.3391391805|C,-5.1410958674,0.2475261805,0.7773149191|H,-1.3379076177 ,0.4224885437,0.4380978737|H,-2.6191362893,-1.4992126825,0.4780158711| H,-2.8665661904,-1.0303475647,-1.2469511325|H,-5.0935459525,-1.5476893 455,-0.3800574871|H,-2.488846897,2.3382934357,1.429765334|H,-4.8988742 218,2.0244658804,2.0285836231|H,-6.223589339,0.2309812026,0.9706318686 |H,-2.2740858307,1.1764917199,-0.9078495885||Version=EM64W-G09RevD.01| State=1-A|HF=0.0277113|RMSD=2.201e-009|RMSF=8.070e-006|Dipole=0.139795 8,-0.0578466,-0.0769223|PG=C01 [X(C6H8)]||@ LIFE CAN ONLY BE UNDERSTOOD BACKWARD, BUT MUST BE LIVED FORWARD. -- KIRKEGAARD Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 16 15:52:28 2015.