Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8060. 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 21-Jan-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reacti on\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.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 -2.99748 0.03778 0. C -4.51261 0.03844 -0.00049 H -2.62495 -0.39706 0.96461 H -2.62146 1.09192 -0.062 H -4.88793 0.58787 0.90163 H -4.88446 0.58505 -0.90681 C -4.51486 -2.17783 -1.16066 H -5.11748 -2.62964 -1.92067 C -5.06541 -1.37218 -0.00179 H -5.72682 -1.80637 0.71857 C -2.99975 -2.17783 -1.16066 H -2.43978 -3.08887 -1.12409 C -2.44782 -0.76675 -1.16066 H -1.78736 -0.42359 -1.92938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,3) 1.1218 estimate D2E/DX2 ! ! R3 R(1,4) 1.1209 estimate D2E/DX2 ! ! R4 R(1,13) 1.5154 estimate D2E/DX2 ! ! R5 R(2,5) 1.121 estimate D2E/DX2 ! ! R6 R(2,6) 1.1218 estimate D2E/DX2 ! ! R7 R(2,9) 1.5151 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.515 estimate D2E/DX2 ! ! R10 R(7,11) 1.5151 estimate D2E/DX2 ! ! R11 R(9,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.5152 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4233 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.5746 estimate D2E/DX2 ! ! A3 A(2,1,13) 111.2657 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.5 estimate D2E/DX2 ! ! A5 A(3,1,13) 109.4111 estimate D2E/DX2 ! ! A6 A(4,1,13) 109.5868 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5589 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3871 estimate D2E/DX2 ! ! A9 A(1,2,9) 111.3744 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.4801 estimate D2E/DX2 ! ! A11 A(5,2,9) 109.5649 estimate D2E/DX2 ! ! A12 A(6,2,9) 109.3914 estimate D2E/DX2 ! ! A13 A(8,7,9) 124.2779 estimate D2E/DX2 ! ! A14 A(8,7,11) 124.2776 estimate D2E/DX2 ! ! A15 A(9,7,11) 111.3094 estimate D2E/DX2 ! ! A16 A(2,9,7) 111.2962 estimate D2E/DX2 ! ! A17 A(2,9,10) 127.0691 estimate D2E/DX2 ! ! A18 A(7,9,10) 121.5888 estimate D2E/DX2 ! ! A19 A(7,11,12) 121.5562 estimate D2E/DX2 ! ! A20 A(7,11,13) 111.3625 estimate D2E/DX2 ! ! A21 A(12,11,13) 127.0354 estimate D2E/DX2 ! ! A22 A(1,13,11) 111.2413 estimate D2E/DX2 ! ! A23 A(1,13,14) 127.1467 estimate D2E/DX2 ! ! A24 A(11,13,14) 121.569 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 55.5927 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 173.1705 estimate D2E/DX2 ! ! D3 D(3,1,2,9) -65.785 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -62.0395 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 55.5383 estimate D2E/DX2 ! ! D6 D(4,1,2,9) 176.5828 estimate D2E/DX2 ! ! D7 D(13,1,2,5) 176.6158 estimate D2E/DX2 ! ! D8 D(13,1,2,6) -65.8064 estimate D2E/DX2 ! ! D9 D(13,1,2,9) 55.2381 estimate D2E/DX2 ! ! D10 D(2,1,13,11) -55.2366 estimate D2E/DX2 ! ! D11 D(2,1,13,14) 122.3856 estimate D2E/DX2 ! ! D12 D(3,1,13,11) 65.7936 estimate D2E/DX2 ! ! D13 D(3,1,13,14) -116.5842 estimate D2E/DX2 ! ! D14 D(4,1,13,11) -176.5742 estimate D2E/DX2 ! ! D15 D(4,1,13,14) 1.048 estimate D2E/DX2 ! ! D16 D(1,2,9,7) -55.1527 estimate D2E/DX2 ! ! D17 D(1,2,9,10) 122.3929 estimate D2E/DX2 ! ! D18 D(5,2,9,7) -176.5268 estimate D2E/DX2 ! ! D19 D(5,2,9,10) 1.0188 estimate D2E/DX2 ! ! D20 D(6,2,9,7) 65.8893 estimate D2E/DX2 ! ! D21 D(6,2,9,10) -116.5651 estimate D2E/DX2 ! ! D22 D(8,7,9,2) -120.8414 estimate D2E/DX2 ! ! D23 D(8,7,9,10) 61.4576 estimate D2E/DX2 ! ! D24 D(11,7,9,2) 55.0823 estimate D2E/DX2 ! ! D25 D(11,7,9,10) -122.6188 estimate D2E/DX2 ! ! D26 D(8,7,11,12) -61.5676 estimate D2E/DX2 ! ! D27 D(8,7,11,13) 120.7309 estimate D2E/DX2 ! ! D28 D(9,7,11,12) 122.5087 estimate D2E/DX2 ! ! D29 D(9,7,11,13) -55.1928 estimate D2E/DX2 ! ! D30 D(7,11,13,1) 55.2571 estimate D2E/DX2 ! ! D31 D(7,11,13,14) -122.5184 estimate D2E/DX2 ! ! D32 D(12,11,13,1) -122.2892 estimate D2E/DX2 ! ! D33 D(12,11,13,14) 59.9353 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 -2.997481 0.037783 0.000000 2 6 0 -4.512606 0.038444 -0.000489 3 1 0 -2.624946 -0.397062 0.964611 4 1 0 -2.621458 1.091920 -0.061995 5 1 0 -4.887926 0.587872 0.901625 6 1 0 -4.884461 0.585045 -0.906812 7 6 0 -4.514855 -2.177832 -1.160661 8 1 0 -5.117483 -2.629643 -1.920665 9 6 0 -5.065406 -1.372177 -0.001785 10 1 0 -5.726817 -1.806372 0.718570 11 6 0 -2.999749 -2.177832 -1.160661 12 1 0 -2.439781 -3.088874 -1.124094 13 6 0 -2.447818 -0.766754 -1.160661 14 1 0 -1.787360 -0.423588 -1.929382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515125 0.000000 3 H 1.121761 2.164334 0.000000 4 H 1.120911 2.165649 1.808590 0.000000 5 H 2.165481 1.120958 2.468834 2.513863 0.000000 6 H 2.163908 1.121816 3.093892 2.468161 1.808443 7 C 2.925493 2.501576 3.355545 3.934882 3.470061 8 H 3.911333 3.342401 4.418368 4.851271 4.286073 9 C 2.502859 1.515071 2.800110 3.471063 2.165512 10 H 3.371427 2.322649 3.415888 4.318869 2.543551 11 C 2.501217 2.923459 2.797928 3.470079 3.932856 12 H 3.369066 3.916531 3.412159 4.317418 4.859570 13 C 1.515435 2.501538 2.164446 2.166076 3.470182 14 H 2.323741 3.370619 3.012881 2.545510 4.318700 6 7 8 9 10 6 H 0.000000 7 C 2.799024 0.000000 8 H 3.378819 1.070000 0.000000 9 C 2.163916 1.514985 2.294784 0.000000 10 H 3.011695 2.266791 2.831011 1.070000 0.000000 11 C 3.354112 1.515106 2.294893 2.501802 3.332625 12 H 4.418298 2.266555 2.831167 3.331747 3.980556 13 C 2.798040 2.502755 3.342914 2.925970 3.919712 14 H 3.413946 3.332796 3.994555 3.919316 4.943992 11 12 13 14 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.515180 2.322422 0.000000 14 H 2.266758 2.859701 1.070000 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201353 0.698641 -0.234519 2 6 0 1.172759 -0.742030 0.233724 3 1 0 1.264866 0.725795 -1.354151 4 1 0 2.116462 1.206062 0.167403 5 1 0 2.067613 -1.284897 -0.167621 6 1 0 1.235279 -0.770981 1.353422 7 6 0 -1.328366 -0.694523 0.232521 8 1 0 -2.089984 -1.109592 0.859063 9 6 0 -0.091431 -1.444426 -0.217834 10 1 0 -0.159190 -2.331463 -0.812370 11 6 0 -1.299410 0.746352 -0.235013 12 1 0 -2.081191 1.154210 -0.841124 13 6 0 -0.035425 1.448344 0.218107 14 1 0 -0.070740 2.336717 0.813461 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8934174 4.7503269 2.6732065 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 130.2897161217 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) = 0.187217970185 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0094 ********************************************************************** 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 -- -1.36451 -1.11602 -1.09286 -0.83363 -0.81454 Alpha occ. eigenvalues -- -0.69560 -0.60669 -0.54543 -0.50572 -0.50025 Alpha occ. eigenvalues -- -0.49591 -0.48244 -0.45140 -0.42450 -0.32991 Alpha occ. eigenvalues -- -0.27150 Alpha virt. eigenvalues -- -0.01001 0.01858 0.14015 0.14344 0.14994 Alpha virt. eigenvalues -- 0.15995 0.16089 0.17026 0.17813 0.17919 Alpha virt. eigenvalues -- 0.18604 0.19001 0.19356 0.19409 0.20041 Alpha virt. eigenvalues -- 0.21634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.115304 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.115929 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.907341 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.923670 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.923977 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.907517 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.162326 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.843648 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.199185 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851952 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.156138 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.845104 13 C 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 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.196270 0.000000 14 H 0.000000 0.851640 Mulliken charges: 1 1 C -0.115304 2 C -0.115929 3 H 0.092659 4 H 0.076330 5 H 0.076023 6 H 0.092483 7 C -0.162326 8 H 0.156352 9 C -0.199185 10 H 0.148048 11 C -0.156138 12 H 0.154896 13 C -0.196270 14 H 0.148360 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053686 2 C 0.052577 7 C -0.005974 9 C -0.051137 11 C -0.001242 13 C -0.047910 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1075 Y= -0.0019 Z= 0.0187 Tot= 0.1092 N-N= 1.302897161217D+02 E-N=-2.192918502571D+02 KE=-1.985127063629D+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 0.000600308 0.002027466 -0.036634776 2 6 -0.000606129 -0.028549722 0.022914607 3 1 0.002514663 -0.002111906 -0.002418572 4 1 0.000230191 0.000353913 0.000172444 5 1 -0.000200217 0.000416043 0.000200808 6 1 -0.002548820 -0.003233245 -0.000385720 7 6 0.022954620 0.068211913 0.137105677 8 1 -0.002893962 -0.020067997 0.003171346 9 6 0.067483987 -0.039349367 -0.124700979 10 1 -0.019560261 0.005859688 -0.002322399 11 6 -0.026337395 0.148693586 -0.024529164 12 1 0.005968342 -0.006499756 -0.017709000 13 6 -0.067234744 -0.127115758 0.038962818 14 1 0.019629418 0.001365142 0.006172912 ------------------------------------------------------------------- Cartesian Forces: Max 0.148693586 RMS 0.047712992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.131613994 RMS 0.024922344 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 --- 0.00565 0.00568 0.00569 0.00574 0.00868 Eigenvalues --- 0.01439 0.02630 0.03827 0.04548 0.05619 Eigenvalues --- 0.06242 0.08466 0.09147 0.09186 0.11152 Eigenvalues --- 0.15048 0.15278 0.15980 0.15984 0.16022 Eigenvalues --- 0.16038 0.21984 0.28947 0.29320 0.29326 Eigenvalues --- 0.30833 0.30841 0.30842 0.31380 0.31386 Eigenvalues --- 0.31467 0.31472 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-1.16292193D-01 EMin= 5.64589441D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.602 Iteration 1 RMS(Cart)= 0.04406244 RMS(Int)= 0.00175690 Iteration 2 RMS(Cart)= 0.00193570 RMS(Int)= 0.00044809 Iteration 3 RMS(Cart)= 0.00000312 RMS(Int)= 0.00044808 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044808 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86317 -0.00786 0.00000 -0.01250 -0.01285 2.85032 R2 2.11982 -0.00043 0.00000 -0.00060 -0.00060 2.11922 R3 2.11821 0.00040 0.00000 0.00056 0.00056 2.11877 R4 2.86376 -0.03179 0.00000 -0.04306 -0.04290 2.82086 R5 2.11830 0.00043 0.00000 0.00060 0.00060 2.11891 R6 2.11992 -0.00042 0.00000 -0.00059 -0.00059 2.11934 R7 2.86307 -0.03179 0.00000 -0.04297 -0.04281 2.82026 R8 2.02201 0.00785 0.00000 0.00967 0.00967 2.03167 R9 2.86291 -0.12951 0.00000 -0.18538 -0.18552 2.67739 R10 2.86314 -0.05678 0.00000 -0.07904 -0.07873 2.78440 R11 2.02201 0.00815 0.00000 0.01003 0.01003 2.03204 R12 2.02201 0.00805 0.00000 0.00991 0.00991 2.03192 R13 2.86327 -0.13161 0.00000 -0.18849 -0.18863 2.67464 R14 2.02201 0.00812 0.00000 0.01000 0.01000 2.03200 A1 1.90980 0.00403 0.00000 -0.00015 -0.00032 1.90948 A2 1.91244 0.00577 0.00000 0.01411 0.01462 1.92706 A3 1.94195 -0.01330 0.00000 -0.01376 -0.01466 1.92729 A4 1.87623 -0.00164 0.00000 0.00026 0.00015 1.87638 A5 1.90958 -0.00128 0.00000 -0.00825 -0.00809 1.90149 A6 1.91265 0.00681 0.00000 0.00824 0.00858 1.92123 A7 1.91216 0.00588 0.00000 0.01419 0.01471 1.92687 A8 1.90917 0.00425 0.00000 0.00034 0.00013 1.90929 A9 1.94385 -0.01390 0.00000 -0.01492 -0.01577 1.92808 A10 1.87588 -0.00172 0.00000 0.00024 0.00013 1.87601 A11 1.91227 0.00707 0.00000 0.00874 0.00908 1.92134 A12 1.90924 -0.00116 0.00000 -0.00809 -0.00795 1.90129 A13 2.16906 -0.00796 0.00000 -0.01819 -0.01809 2.15097 A14 2.16905 -0.01378 0.00000 -0.02988 -0.02961 2.13945 A15 1.94271 0.02135 0.00000 0.04653 0.04590 1.98861 A16 1.94248 0.00447 0.00000 0.01763 0.01637 1.95886 A17 2.21777 -0.00708 0.00000 -0.01904 -0.01839 2.19939 A18 2.12213 0.00257 0.00000 0.00137 0.00197 2.12410 A19 2.12156 -0.00941 0.00000 -0.02037 -0.02017 2.10138 A20 1.94364 0.02153 0.00000 0.04676 0.04615 1.98979 A21 2.21719 -0.01239 0.00000 -0.02743 -0.02734 2.18984 A22 1.94153 0.00480 0.00000 0.01811 0.01684 1.95837 A23 2.21913 -0.00723 0.00000 -0.01924 -0.01858 2.20055 A24 2.12178 0.00239 0.00000 0.00112 0.00173 2.12351 D1 0.97028 0.00213 0.00000 0.00911 0.00920 0.97947 D2 3.02240 0.00596 0.00000 0.01786 0.01811 3.04050 D3 -1.14816 -0.00163 0.00000 -0.00170 -0.00168 -1.14985 D4 -1.08279 -0.00162 0.00000 0.00063 0.00056 -1.08223 D5 0.96933 0.00221 0.00000 0.00939 0.00947 0.97880 D6 3.08195 -0.00538 0.00000 -0.01017 -0.01032 3.07163 D7 3.08253 -0.00537 0.00000 -0.01021 -0.01034 3.07218 D8 -1.14854 -0.00154 0.00000 -0.00145 -0.00144 -1.14997 D9 0.96409 -0.00913 0.00000 -0.02101 -0.02123 0.94286 D10 -0.96406 0.00511 0.00000 0.02579 0.02618 -0.93788 D11 2.13603 0.00419 0.00000 0.02576 0.02620 2.16223 D12 1.14832 0.00073 0.00000 0.01123 0.01131 1.15963 D13 -2.03478 -0.00020 0.00000 0.01120 0.01133 -2.02345 D14 -3.08180 0.00197 0.00000 0.01152 0.01171 -3.07009 D15 0.01829 0.00104 0.00000 0.01149 0.01173 0.03002 D16 -0.96260 0.00518 0.00000 0.02595 0.02636 -0.93623 D17 2.13616 0.00407 0.00000 0.02505 0.02551 2.16167 D18 -3.08097 0.00211 0.00000 0.01197 0.01217 -3.06881 D19 0.01778 0.00100 0.00000 0.01107 0.01132 0.02910 D20 1.14999 0.00075 0.00000 0.01132 0.01142 1.16141 D21 -2.03444 -0.00037 0.00000 0.01042 0.01057 -2.02387 D22 -2.10908 -0.01148 0.00000 -0.04279 -0.04209 -2.15117 D23 1.07264 -0.01016 0.00000 -0.04134 -0.04068 1.03195 D24 0.96137 -0.01781 0.00000 -0.06697 -0.06664 0.89472 D25 -2.14010 -0.01649 0.00000 -0.06551 -0.06523 -2.20533 D26 -1.07456 0.00181 0.00000 0.02397 0.02445 -1.05011 D27 2.10715 0.00868 0.00000 0.05041 0.05128 2.15843 D28 2.13818 0.00786 0.00000 0.04758 0.04829 2.18647 D29 -0.96330 0.01473 0.00000 0.07402 0.07511 -0.88818 D30 0.96442 -0.01796 0.00000 -0.06735 -0.06697 0.89745 D31 -2.13835 -0.01682 0.00000 -0.06674 -0.06640 -2.20475 D32 -2.13435 -0.01077 0.00000 -0.03948 -0.03889 -2.17324 D33 1.04607 -0.00964 0.00000 -0.03886 -0.03832 1.00774 Item Value Threshold Converged? Maximum Force 0.131614 0.000450 NO RMS Force 0.024922 0.000300 NO Maximum Displacement 0.154583 0.001800 NO RMS Displacement 0.044662 0.001200 NO Predicted change in Energy=-5.645639D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001277 0.015961 -0.005987 2 6 0 -4.509563 0.022334 -0.014279 3 1 0 -2.635844 -0.428796 0.956453 4 1 0 -2.605467 1.063300 -0.065322 5 1 0 -4.903054 0.570726 0.881095 6 1 0 -4.874693 0.561815 -0.927195 7 6 0 -4.493818 -2.137889 -1.095044 8 1 0 -5.097389 -2.626057 -1.838863 9 6 0 -5.037316 -1.373527 -0.033104 10 1 0 -5.718136 -1.801771 0.680605 11 6 0 -3.022554 -2.101100 -1.166200 12 1 0 -2.454791 -3.014226 -1.166029 13 6 0 -2.477475 -0.795093 -1.144443 14 1 0 -1.796773 -0.454744 -1.904086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508323 0.000000 3 H 1.121445 2.157930 0.000000 4 H 1.121207 2.170668 1.808673 0.000000 5 H 2.170584 1.121277 2.478904 2.533227 0.000000 6 H 2.157838 1.121506 3.088993 2.478648 1.808534 7 C 2.837745 2.415546 3.252954 3.856658 3.377750 8 H 3.838409 3.269346 4.324460 4.792336 4.201828 9 C 2.465131 1.492415 2.763839 3.442826 2.152651 10 H 3.340193 2.295837 3.385510 4.295783 2.516604 11 C 2.414228 2.836739 2.729798 3.376288 3.855690 12 H 3.290347 3.843087 3.349949 4.226166 4.799645 13 C 1.492736 2.464719 2.138462 2.152791 3.442630 14 H 2.296774 3.340390 2.981173 2.517835 4.296254 6 7 8 9 10 6 H 0.000000 7 C 2.731600 0.000000 8 H 3.323140 1.075115 0.000000 9 C 2.138081 1.416812 2.198456 0.000000 10 H 2.980429 2.182856 2.722590 1.075310 0.000000 11 C 3.252484 1.473443 2.243434 2.423331 3.281227 12 H 4.324469 2.220504 2.754397 3.262644 3.940752 13 C 2.763159 2.423052 3.270871 2.849991 3.853062 14 H 3.385453 3.280484 3.951318 3.853031 4.885918 11 12 13 14 11 C 0.000000 12 H 1.075246 0.000000 13 C 1.415358 2.219354 0.000000 14 H 2.181169 2.743841 1.075290 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.173460 0.693812 -0.237451 2 6 0 1.145323 -0.737617 0.237163 3 1 0 1.227428 0.714017 -1.357414 4 1 0 2.084366 1.217638 0.153651 5 1 0 2.035555 -1.296451 -0.153291 6 1 0 1.198228 -0.759714 1.357202 7 6 0 -1.269175 -0.686680 0.187491 8 1 0 -2.056179 -1.111480 0.784182 9 6 0 -0.113645 -1.408316 -0.201545 10 1 0 -0.179978 -2.310896 -0.782269 11 6 0 -1.239902 0.737364 -0.189709 12 1 0 -2.039593 1.163463 -0.768576 13 6 0 -0.059053 1.412509 0.201461 14 1 0 -0.091877 2.316993 0.782047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0892461 5.0748056 2.8059002 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 132.0664566361 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000997 0.000120 0.000233 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.133673342810 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0067 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 0.001028128 0.019909582 -0.021115376 2 6 -0.000934372 -0.005852752 0.028582948 3 1 0.002882362 -0.001333529 -0.000378616 4 1 -0.000599376 0.000873847 0.000800923 5 1 0.000628011 0.001172347 0.000250556 6 1 -0.002889382 -0.001109303 -0.000889062 7 6 0.005465607 0.026437441 0.079095098 8 1 -0.002101295 -0.023690780 0.002238129 9 6 0.031466902 -0.023683383 -0.067390300 10 1 -0.021653577 0.007709469 -0.002082922 11 6 -0.008908398 0.076165961 -0.025514699 12 1 0.004581707 -0.009442920 -0.020243238 13 6 -0.030704990 -0.069900257 0.019137836 14 1 0.021738674 0.002744279 0.007508722 ------------------------------------------------------------------- Cartesian Forces: Max 0.079095098 RMS 0.026584750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052385492 RMS 0.011602888 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= -5.35D-02 DEPred=-5.65D-02 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 3.60D-01 DXNew= 5.0454D-01 1.0799D+00 Trust test= 9.48D-01 RLast= 3.60D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00551 0.00566 0.00570 0.00579 0.00861 Eigenvalues --- 0.01370 0.02103 0.03830 0.04439 0.05653 Eigenvalues --- 0.06276 0.08365 0.09046 0.09097 0.11153 Eigenvalues --- 0.15291 0.15586 0.15801 0.15971 0.16074 Eigenvalues --- 0.16136 0.21979 0.27467 0.29169 0.29264 Eigenvalues --- 0.30695 0.30837 0.31377 0.31384 0.31467 Eigenvalues --- 0.31471 0.36394 0.37230 0.37230 0.37230 Eigenvalues --- 0.51425 RFO step: Lambda=-3.25784560D-02 EMin= 5.51125186D-03 Quartic linear search produced a step of 0.61930. Iteration 1 RMS(Cart)= 0.08158320 RMS(Int)= 0.01880835 Iteration 2 RMS(Cart)= 0.01900163 RMS(Int)= 0.00459452 Iteration 3 RMS(Cart)= 0.00041814 RMS(Int)= 0.00458429 Iteration 4 RMS(Cart)= 0.00000078 RMS(Int)= 0.00458429 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85032 0.00493 -0.00796 0.02543 0.01980 2.87012 R2 2.11922 0.00114 -0.00037 0.00553 0.00516 2.12439 R3 2.11877 0.00056 0.00035 0.00178 0.00213 2.12090 R4 2.82086 -0.00005 -0.02657 0.04612 0.02219 2.84305 R5 2.11891 0.00055 0.00037 0.00169 0.00207 2.12097 R6 2.11934 0.00113 -0.00036 0.00547 0.00510 2.12444 R7 2.82026 0.00002 -0.02651 0.04609 0.02224 2.84250 R8 2.03167 0.01039 0.00599 0.02799 0.03398 2.06565 R9 2.67739 -0.05179 -0.11489 -0.01890 -0.13629 2.54110 R10 2.78440 -0.01315 -0.04876 0.03981 -0.01219 2.77221 R11 2.03204 0.00926 0.00621 0.02348 0.02970 2.06174 R12 2.03192 0.01044 0.00614 0.02791 0.03405 2.06597 R13 2.67464 -0.05239 -0.11682 -0.01794 -0.13729 2.53735 R14 2.03200 0.00933 0.00619 0.02377 0.02996 2.06197 A1 1.90948 0.00048 -0.00020 -0.01786 -0.01882 1.89065 A2 1.92706 0.00410 0.00906 0.01509 0.02685 1.95391 A3 1.92729 -0.00606 -0.00908 0.01190 -0.00209 1.92521 A4 1.87638 -0.00104 0.00009 -0.00741 -0.00762 1.86876 A5 1.90149 -0.00193 -0.00501 -0.01649 -0.02017 1.88132 A6 1.92123 0.00451 0.00531 0.01355 0.01974 1.94096 A7 1.92687 0.00411 0.00911 0.01473 0.02659 1.95347 A8 1.90929 0.00060 0.00008 -0.01720 -0.01812 1.89118 A9 1.92808 -0.00631 -0.00977 0.01129 -0.00306 1.92502 A10 1.87601 -0.00106 0.00008 -0.00735 -0.00754 1.86846 A11 1.92134 0.00462 0.00562 0.01364 0.02006 1.94141 A12 1.90129 -0.00190 -0.00492 -0.01630 -0.01999 1.88130 A13 2.15097 -0.00220 -0.01120 -0.01359 -0.01816 2.13281 A14 2.13945 -0.01125 -0.01833 -0.06553 -0.07590 2.06355 A15 1.98861 0.01283 0.02842 0.07362 0.08440 2.07301 A16 1.95886 0.00529 0.01014 0.05904 0.05766 2.01652 A17 2.19939 -0.00961 -0.01139 -0.06725 -0.07283 2.12656 A18 2.12410 0.00429 0.00122 0.00856 0.01543 2.13954 A19 2.10138 -0.00749 -0.01249 -0.05025 -0.05531 2.04608 A20 1.98979 0.01295 0.02858 0.07411 0.08491 2.07470 A21 2.18984 -0.00595 -0.01693 -0.02838 -0.03886 2.15098 A22 1.95837 0.00537 0.01043 0.05941 0.05821 2.01658 A23 2.20055 -0.00975 -0.01151 -0.06829 -0.07395 2.12660 A24 2.12351 0.00435 0.00107 0.00920 0.01599 2.13950 D1 0.97947 0.00230 0.00570 0.02169 0.02812 1.00760 D2 3.04050 0.00382 0.01121 0.01102 0.02341 3.06391 D3 -1.14985 -0.00206 -0.00104 -0.01300 -0.01394 -1.16378 D4 -1.08223 0.00082 0.00035 0.03263 0.03322 -1.04901 D5 0.97880 0.00235 0.00587 0.02195 0.02851 1.00731 D6 3.07163 -0.00354 -0.00639 -0.00206 -0.00884 3.06280 D7 3.07218 -0.00355 -0.00641 -0.00257 -0.00928 3.06291 D8 -1.14997 -0.00202 -0.00089 -0.01324 -0.01399 -1.16396 D9 0.94286 -0.00790 -0.01315 -0.03726 -0.05133 0.89153 D10 -0.93788 0.00674 0.01621 0.08609 0.10576 -0.83212 D11 2.16223 0.00598 0.01622 0.09543 0.11392 2.27615 D12 1.15963 0.00239 0.00701 0.06101 0.06931 1.22894 D13 -2.02345 0.00162 0.00702 0.07036 0.07746 -1.94598 D14 -3.07009 0.00260 0.00725 0.05010 0.05928 -3.01080 D15 0.03002 0.00184 0.00727 0.05945 0.06744 0.09746 D16 -0.93623 0.00671 0.01633 0.08400 0.10400 -0.83224 D17 2.16167 0.00587 0.01580 0.09399 0.11227 2.27394 D18 -3.06881 0.00264 0.00754 0.04878 0.05828 -3.01053 D19 0.02910 0.00180 0.00701 0.05877 0.06655 0.09565 D20 1.16141 0.00238 0.00707 0.05946 0.06792 1.22933 D21 -2.02387 0.00153 0.00655 0.06945 0.07620 -1.94768 D22 -2.15117 -0.00997 -0.02607 -0.14381 -0.16676 -2.31793 D23 1.03195 -0.00877 -0.02520 -0.15106 -0.17259 0.85937 D24 0.89472 -0.01757 -0.04127 -0.21031 -0.25219 0.64254 D25 -2.20533 -0.01637 -0.04040 -0.21756 -0.25802 -2.46335 D26 -1.05011 0.00503 0.01514 0.14824 0.16514 -0.88497 D27 2.15843 0.01276 0.03176 0.21885 0.25476 2.41319 D28 2.18647 0.01203 0.02990 0.21110 0.24405 2.43051 D29 -0.88818 0.01975 0.04652 0.28171 0.33366 -0.55452 D30 0.89745 -0.01768 -0.04147 -0.21278 -0.25459 0.64286 D31 -2.20475 -0.01657 -0.04112 -0.21947 -0.26038 -2.46513 D32 -2.17324 -0.00949 -0.02408 -0.13733 -0.15895 -2.33219 D33 1.00774 -0.00837 -0.02373 -0.14402 -0.16474 0.84300 Item Value Threshold Converged? Maximum Force 0.052385 0.000450 NO RMS Force 0.011603 0.000300 NO Maximum Displacement 0.450373 0.001800 NO RMS Displacement 0.097245 0.001200 NO Predicted change in Energy=-5.431018D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996164 0.024575 -0.002058 2 6 0 -4.514934 0.032378 -0.008377 3 1 0 -2.649060 -0.435630 0.963085 4 1 0 -2.571107 1.062465 -0.043808 5 1 0 -4.934821 0.590766 0.870040 6 1 0 -4.862389 0.565911 -0.934907 7 6 0 -4.478880 -2.170962 -0.987529 8 1 0 -5.072988 -2.796477 -1.658816 9 6 0 -5.043692 -1.374757 -0.062736 10 1 0 -5.810156 -1.728756 0.628317 11 6 0 -3.043505 -2.032444 -1.256930 12 1 0 -2.471135 -2.952164 -1.404356 13 6 0 -2.473706 -0.823311 -1.129700 14 1 0 -1.705614 -0.460660 -1.814623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518802 0.000000 3 H 1.124176 2.155054 0.000000 4 H 1.122333 2.200181 1.806709 0.000000 5 H 2.199890 1.122372 2.507359 2.577743 0.000000 6 H 2.155469 1.124206 3.082902 2.508106 1.806570 7 C 2.826656 2.411378 3.188184 3.871080 3.359402 8 H 3.875097 3.322318 4.280583 4.874330 4.229375 9 C 2.480762 1.504184 2.769211 3.471899 2.178349 10 H 3.374921 2.276966 3.431731 4.328291 2.490949 11 C 2.410036 2.826213 2.762946 3.357571 3.870699 12 H 3.332128 3.877288 3.459680 4.240086 4.878010 13 C 1.504477 2.481165 2.135602 2.178256 3.472126 14 H 2.277359 3.376076 2.933663 2.490938 4.329051 6 7 8 9 10 6 H 0.000000 7 C 2.764113 0.000000 8 H 3.445874 1.093096 0.000000 9 C 2.135356 1.344692 2.137667 0.000000 10 H 2.933842 2.139812 2.629528 1.091025 0.000000 11 C 3.188022 1.466993 2.205461 2.420620 3.361657 12 H 4.279641 2.194325 2.618897 3.302454 4.096040 13 C 2.770143 2.420145 3.305997 2.836782 3.878447 14 H 3.434090 3.361580 4.101161 3.879103 4.941992 11 12 13 14 11 C 0.000000 12 H 1.093264 0.000000 13 C 1.342706 2.146499 0.000000 14 H 2.138101 2.638548 1.091146 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.171688 0.711088 -0.245545 2 6 0 1.162328 -0.725901 0.246121 3 1 0 1.213543 0.700064 -1.368888 4 1 0 2.076074 1.271092 0.112384 5 1 0 2.060168 -1.296902 -0.111034 6 1 0 1.203340 -0.715992 1.369536 7 6 0 -1.243579 -0.719976 0.083887 8 1 0 -2.113962 -1.178869 0.560028 9 6 0 -0.114749 -1.408378 -0.161146 10 1 0 -0.115409 -2.381971 -0.653542 11 6 0 -1.232875 0.737186 -0.085325 12 1 0 -2.111311 1.193375 -0.549511 13 6 0 -0.097215 1.410071 0.160360 14 1 0 -0.086034 2.384665 0.650913 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1671634 5.1080320 2.7814552 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 132.3070398267 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001353 0.000165 -0.006261 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.865151955283E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 1.0043 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 -0.002769180 0.011044075 -0.014888792 2 6 0.002949638 -0.005959546 0.017612073 3 1 0.002916050 -0.000282693 -0.000939185 4 1 -0.003535746 -0.001451445 -0.001204015 5 1 0.003507320 -0.001841594 -0.000522345 6 1 -0.002883675 -0.000953597 0.000305453 7 6 0.015677278 -0.007759710 0.004018983 8 1 0.003023273 -0.019100996 0.009586963 9 6 0.004688396 0.016219228 -0.001407998 10 1 -0.013917073 0.008752817 -0.007637417 11 6 -0.018370895 -0.004793299 -0.010162276 12 1 -0.001739328 -0.001787376 -0.020708201 13 6 -0.003411163 0.009196947 0.014414711 14 1 0.013865106 -0.001282811 0.011532046 ------------------------------------------------------------------- Cartesian Forces: Max 0.020708201 RMS 0.009373067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017804681 RMS 0.005751300 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= -4.72D-02 DEPred=-5.43D-02 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 9.04D-01 DXNew= 8.4853D-01 2.7115D+00 Trust test= 8.68D-01 RLast= 9.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00566 0.00568 0.00577 0.00611 0.00840 Eigenvalues --- 0.01081 0.01815 0.03703 0.04292 0.05715 Eigenvalues --- 0.06281 0.08485 0.09059 0.09204 0.11501 Eigenvalues --- 0.14515 0.15691 0.15804 0.15982 0.17371 Eigenvalues --- 0.17420 0.21992 0.29241 0.29323 0.30102 Eigenvalues --- 0.30835 0.31363 0.31383 0.31419 0.31469 Eigenvalues --- 0.34100 0.35747 0.37230 0.37230 0.37234 Eigenvalues --- 0.60973 RFO step: Lambda=-3.21366777D-02 EMin= 5.65846749D-03 Quartic linear search produced a step of 0.63743. Iteration 1 RMS(Cart)= 0.08365142 RMS(Int)= 0.04516063 Iteration 2 RMS(Cart)= 0.04760261 RMS(Int)= 0.00630488 Iteration 3 RMS(Cart)= 0.00197223 RMS(Int)= 0.00611652 Iteration 4 RMS(Cart)= 0.00000308 RMS(Int)= 0.00611652 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00611652 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87012 -0.00385 0.01262 -0.03996 -0.02154 2.84858 R2 2.12439 0.00021 0.00329 -0.00310 0.00019 2.12457 R3 2.12090 -0.00264 0.00136 -0.01090 -0.00955 2.11135 R4 2.84305 -0.00406 0.01414 -0.04882 -0.03213 2.81092 R5 2.12097 -0.00264 0.00132 -0.01085 -0.00953 2.11144 R6 2.12444 0.00019 0.00325 -0.00314 0.00011 2.12455 R7 2.84250 -0.00385 0.01418 -0.04835 -0.03158 2.81092 R8 2.06565 0.00340 0.02166 -0.01082 0.01083 2.07649 R9 2.54110 0.01633 -0.08687 0.10751 0.01776 2.55886 R10 2.77221 -0.00591 -0.00777 -0.02791 -0.04158 2.73063 R11 2.06174 0.00210 0.01893 -0.01168 0.00725 2.06898 R12 2.06597 0.00339 0.02170 -0.01084 0.01086 2.07683 R13 2.53735 0.01780 -0.08751 0.11305 0.02261 2.55995 R14 2.06197 0.00209 0.01910 -0.01190 0.00720 2.06917 A1 1.89065 -0.00085 -0.01200 0.00746 -0.00414 1.88651 A2 1.95391 0.00040 0.01712 -0.01321 0.00610 1.96001 A3 1.92521 0.00140 -0.00133 0.01391 0.00684 1.93205 A4 1.86876 0.00059 -0.00486 0.00863 0.00328 1.87204 A5 1.88132 -0.00204 -0.01286 -0.00848 -0.02022 1.86110 A6 1.94096 0.00033 0.01258 -0.00799 0.00634 1.94731 A7 1.95347 0.00034 0.01695 -0.01316 0.00597 1.95944 A8 1.89118 -0.00090 -0.01155 0.00698 -0.00421 1.88697 A9 1.92502 0.00161 -0.00195 0.01484 0.00724 1.93226 A10 1.86846 0.00063 -0.00481 0.00869 0.00340 1.87186 A11 1.94141 0.00025 0.01279 -0.00836 0.00617 1.94757 A12 1.88130 -0.00210 -0.01275 -0.00872 -0.02036 1.86094 A13 2.13281 0.00347 -0.01158 0.00704 0.00714 2.13995 A14 2.06355 -0.00187 -0.04838 0.00678 -0.03033 2.03321 A15 2.07301 -0.00191 0.05380 -0.00491 0.02395 2.09696 A16 2.01652 0.00532 0.03676 0.02617 0.04827 2.06479 A17 2.12656 -0.00804 -0.04642 -0.01936 -0.05901 2.06755 A18 2.13954 0.00274 0.00984 -0.00534 0.01124 2.15078 A19 2.04608 -0.00001 -0.03525 0.00641 -0.01775 2.02832 A20 2.07470 -0.00208 0.05412 -0.00614 0.02283 2.09754 A21 2.15098 0.00175 -0.02477 0.00688 -0.00632 2.14466 A22 2.01658 0.00510 0.03711 0.02555 0.04789 2.06447 A23 2.12660 -0.00800 -0.04714 -0.01896 -0.05928 2.06732 A24 2.13950 0.00293 0.01019 -0.00518 0.01179 2.15129 D1 1.00760 0.00133 0.01793 0.00175 0.02005 1.02765 D2 3.06391 0.00173 0.01492 0.00908 0.02507 3.08898 D3 -1.16378 -0.00043 -0.00888 0.01114 0.00209 -1.16169 D4 -1.04901 0.00091 0.02118 -0.00580 0.01506 -1.03395 D5 1.00731 0.00131 0.01817 0.00154 0.02008 1.02738 D6 3.06280 -0.00086 -0.00563 0.00359 -0.00290 3.05989 D7 3.06291 -0.00085 -0.00591 0.00384 -0.00293 3.05998 D8 -1.16396 -0.00045 -0.00892 0.01117 0.00209 -1.16187 D9 0.89153 -0.00261 -0.03272 0.01323 -0.02089 0.87064 D10 -0.83212 0.00451 0.06742 0.02693 0.09750 -0.73462 D11 2.27615 0.00552 0.07262 0.07346 0.14603 2.42218 D12 1.22894 0.00306 0.04418 0.03872 0.08444 1.31338 D13 -1.94598 0.00407 0.04938 0.08525 0.13298 -1.81301 D14 -3.01080 0.00273 0.03779 0.03960 0.07980 -2.93101 D15 0.09746 0.00374 0.04299 0.08614 0.12833 0.22579 D16 -0.83224 0.00448 0.06629 0.02721 0.09666 -0.73558 D17 2.27394 0.00549 0.07156 0.07289 0.14443 2.41837 D18 -3.01053 0.00269 0.03715 0.03941 0.07895 -2.93158 D19 0.09565 0.00370 0.04242 0.08509 0.12672 0.22237 D20 1.22933 0.00305 0.04330 0.03880 0.08364 1.31297 D21 -1.94768 0.00406 0.04857 0.08448 0.13142 -1.81626 D22 -2.31793 -0.00655 -0.10630 -0.15045 -0.25769 -2.57562 D23 0.85937 -0.00733 -0.11001 -0.19620 -0.30638 0.55298 D24 0.64254 -0.00880 -0.16075 -0.09195 -0.25569 0.38684 D25 -2.46335 -0.00958 -0.16447 -0.13770 -0.30439 -2.76774 D26 -0.88497 0.01092 0.10527 0.25163 0.35490 -0.53006 D27 2.41319 0.01304 0.16239 0.20238 0.36381 2.77699 D28 2.43051 0.01252 0.15556 0.19537 0.34951 2.78002 D29 -0.55452 0.01463 0.21269 0.14612 0.35842 -0.19610 D30 0.64286 -0.00878 -0.16228 -0.09170 -0.25676 0.38610 D31 -2.46513 -0.00957 -0.16597 -0.13833 -0.30635 -2.77148 D32 -2.33219 -0.00633 -0.10132 -0.14395 -0.24642 -2.57861 D33 0.84300 -0.00712 -0.10501 -0.19058 -0.29601 0.54699 Item Value Threshold Converged? Maximum Force 0.017805 0.000450 NO RMS Force 0.005751 0.000300 NO Maximum Displacement 0.591607 0.001800 NO RMS Displacement 0.123947 0.001200 NO Predicted change in Energy=-3.787755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.001581 0.031351 0.002614 2 6 0 -4.508934 0.040862 -0.005075 3 1 0 -2.660374 -0.442536 0.963344 4 1 0 -2.570937 1.061787 -0.029996 5 1 0 -4.933225 0.601957 0.863008 6 1 0 -4.850443 0.564446 -0.939528 7 6 0 -4.444825 -2.223003 -0.914448 8 1 0 -4.996693 -3.023891 -1.425767 9 6 0 -5.043376 -1.345542 -0.074590 10 1 0 -5.907681 -1.603306 0.546098 11 6 0 -3.083031 -2.002440 -1.344401 12 1 0 -2.542915 -2.883892 -1.717421 13 6 0 -2.475543 -0.816412 -1.100635 14 1 0 -1.608594 -0.458448 -1.665603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507403 0.000000 3 H 1.124274 2.142121 0.000000 4 H 1.117281 2.190603 1.804913 0.000000 5 H 2.190233 1.117327 2.503375 2.566965 0.000000 6 H 2.142455 1.124265 3.071048 2.504146 1.804826 7 C 2.829500 2.440523 3.143316 3.883756 3.373171 8 H 3.918577 3.413060 4.222515 4.952296 4.288274 9 C 2.463884 1.487473 2.751623 3.451113 2.164250 10 H 3.378298 2.227907 3.473684 4.309114 2.431703 11 C 2.440777 2.828794 2.817380 3.373336 3.883138 12 H 3.415778 3.918105 3.627743 4.291454 4.952105 13 C 1.487473 2.463706 2.105696 2.164024 3.450778 14 H 2.227839 3.379148 2.831583 2.431549 4.309467 6 7 8 9 10 6 H 0.000000 7 C 2.816918 0.000000 8 H 3.624083 1.098829 0.000000 9 C 2.105563 1.354091 2.155160 0.000000 10 H 2.832664 2.158047 2.595421 1.094860 0.000000 11 C 3.142701 1.444988 2.170733 2.426291 3.422271 12 H 4.221473 2.167672 2.475012 3.364182 4.252654 13 C 2.751885 2.427187 3.366730 2.815407 3.887223 14 H 3.476073 3.423754 4.256551 3.887929 4.968347 11 12 13 14 11 C 0.000000 12 H 1.099012 0.000000 13 C 1.354669 2.158573 0.000000 14 H 2.158946 2.599696 1.094956 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.179764 0.697765 -0.252611 2 6 0 1.164351 -0.722227 0.253005 3 1 0 1.207812 0.667981 -1.376141 4 1 0 2.084345 1.258868 0.086819 5 1 0 2.057178 -1.302121 -0.086116 6 1 0 1.192510 -0.693558 1.376551 7 6 0 -1.262499 -0.709336 -0.004647 8 1 0 -2.216355 -1.191059 0.251336 9 6 0 -0.104485 -1.400998 -0.123691 10 1 0 -0.058052 -2.437926 -0.472032 11 6 0 -1.247134 0.735541 0.004551 12 1 0 -2.193861 1.232727 -0.249105 13 6 0 -0.074537 1.403382 0.123433 14 1 0 -0.006339 2.440321 0.468449 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1930336 5.1273751 2.7575457 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 132.3647066275 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002187 0.000028 0.002180 Ang= 0.35 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) = 0.521295153789E-01 A.U. after 12 cycles NFock= 11 Conv=0.65D-08 -V/T= 1.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002984150 0.005664271 -0.002680377 2 6 -0.002977627 0.001165044 0.006273436 3 1 0.003276891 0.000690169 0.002381085 4 1 -0.002394533 0.001946080 -0.001287773 5 1 0.002368233 0.000002509 0.002310013 6 1 -0.003227299 0.002368957 -0.000781382 7 6 -0.008464913 0.004594915 0.005477148 8 1 0.002216104 -0.009717707 0.011764339 9 6 0.003676376 -0.006228152 -0.007589561 10 1 -0.006931399 0.002773615 -0.006994451 11 6 0.008507196 0.007238247 0.000373143 12 1 -0.001823990 0.004587503 -0.014530722 13 6 -0.003940089 -0.010814861 -0.000890705 14 1 0.006730900 -0.004270591 0.006175806 ------------------------------------------------------------------- Cartesian Forces: Max 0.014530722 RMS 0.005614305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010100711 RMS 0.003374058 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= -3.44D-02 DEPred=-3.79D-02 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.15D+00 DXNew= 1.4270D+00 3.4386D+00 Trust test= 9.08D-01 RLast= 1.15D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00556 0.00566 0.00589 0.00609 0.00840 Eigenvalues --- 0.00860 0.01823 0.03642 0.04108 0.05718 Eigenvalues --- 0.06233 0.08606 0.09129 0.09384 0.11741 Eigenvalues --- 0.14256 0.15735 0.15832 0.15998 0.18583 Eigenvalues --- 0.18868 0.22013 0.29131 0.29403 0.30073 Eigenvalues --- 0.30834 0.31362 0.31383 0.31421 0.31469 Eigenvalues --- 0.35623 0.37199 0.37230 0.37230 0.38322 Eigenvalues --- 0.61513 RFO step: Lambda=-1.80701227D-02 EMin= 5.56342350D-03 Quartic linear search produced a step of 1.14892. Iteration 1 RMS(Cart)= 0.08740540 RMS(Int)= 0.11254220 Iteration 2 RMS(Cart)= 0.06297315 RMS(Int)= 0.05024787 Iteration 3 RMS(Cart)= 0.03473801 RMS(Int)= 0.00800863 Iteration 4 RMS(Cart)= 0.00358720 RMS(Int)= 0.00595618 Iteration 5 RMS(Cart)= 0.00002849 RMS(Int)= 0.00595610 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00595610 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84858 0.00614 -0.02475 0.04905 0.02962 2.87820 R2 2.12457 0.00274 0.00021 0.01515 0.01536 2.13993 R3 2.11135 0.00091 -0.01097 0.01163 0.00066 2.11201 R4 2.81092 0.00513 -0.03692 0.04559 0.01066 2.82158 R5 2.11144 0.00090 -0.01095 0.01155 0.00060 2.11204 R6 2.12455 0.00273 0.00013 0.01518 0.01530 2.13985 R7 2.81092 0.00503 -0.03628 0.04479 0.01068 2.82159 R8 2.07649 0.00050 0.01245 -0.00326 0.00919 2.08568 R9 2.55886 -0.00427 0.02041 -0.06398 -0.04611 2.51275 R10 2.73063 0.01010 -0.04778 0.07286 0.02005 2.75068 R11 2.06898 0.00085 0.00833 0.00090 0.00923 2.07821 R12 2.07683 0.00036 0.01248 -0.00390 0.00858 2.08541 R13 2.55995 -0.00534 0.02597 -0.07402 -0.05076 2.50919 R14 2.06917 0.00075 0.00827 0.00042 0.00869 2.07786 A1 1.88651 0.00115 -0.00476 0.01859 0.01427 1.90078 A2 1.96001 -0.00099 0.00700 -0.02653 -0.01676 1.94325 A3 1.93205 -0.00117 0.00786 -0.00370 -0.00203 1.93002 A4 1.87204 -0.00025 0.00377 -0.00676 -0.00367 1.86837 A5 1.86110 -0.00075 -0.02323 0.00916 -0.01209 1.84901 A6 1.94731 0.00203 0.00729 0.01149 0.02050 1.96781 A7 1.95944 -0.00086 0.00686 -0.02492 -0.01548 1.94396 A8 1.88697 0.00109 -0.00484 0.01759 0.01357 1.90054 A9 1.93226 -0.00128 0.00832 -0.00495 -0.00313 1.92912 A10 1.87186 -0.00026 0.00390 -0.00669 -0.00351 1.86835 A11 1.94757 0.00203 0.00709 0.01174 0.02068 1.96825 A12 1.86094 -0.00070 -0.02340 0.00938 -0.01194 1.84900 A13 2.13995 -0.00164 0.00820 -0.01707 -0.00567 2.13428 A14 2.03321 0.00211 -0.03485 0.04726 0.01586 2.04907 A15 2.09696 -0.00025 0.02752 0.00259 0.00181 2.09877 A16 2.06479 0.00243 0.05546 0.00092 0.04221 2.10700 A17 2.06755 -0.00134 -0.06780 0.02204 -0.04035 2.02720 A18 2.15078 -0.00110 0.01291 -0.02324 -0.00532 2.14546 A19 2.02832 0.00268 -0.02040 0.04514 0.02859 2.05691 A20 2.09754 -0.00027 0.02624 0.00268 0.00089 2.09843 A21 2.14466 -0.00221 -0.00726 -0.01422 -0.01775 2.12692 A22 2.06447 0.00269 0.05502 0.00275 0.04344 2.10790 A23 2.06732 -0.00139 -0.06811 0.02226 -0.04033 2.02699 A24 2.15129 -0.00131 0.01354 -0.02530 -0.00654 2.14474 D1 1.02765 -0.00022 0.02304 -0.06500 -0.04165 0.98599 D2 3.08898 -0.00034 0.02880 -0.07669 -0.04656 3.04242 D3 -1.16169 -0.00125 0.00240 -0.05784 -0.05478 -1.21647 D4 -1.03395 -0.00006 0.01730 -0.05292 -0.03624 -1.07019 D5 1.02738 -0.00019 0.02307 -0.06461 -0.04115 0.98623 D6 3.05989 -0.00110 -0.00333 -0.04576 -0.04936 3.01053 D7 3.05998 -0.00109 -0.00337 -0.04517 -0.04902 3.01096 D8 -1.16187 -0.00122 0.00240 -0.05685 -0.05393 -1.21580 D9 0.87064 -0.00212 -0.02400 -0.03800 -0.06214 0.80850 D10 -0.73462 0.00153 0.11202 -0.00312 0.11252 -0.62209 D11 2.42218 0.00198 0.16778 0.01768 0.18521 2.60739 D12 1.31338 0.00186 0.09702 0.02241 0.12147 1.43485 D13 -1.81301 0.00230 0.15278 0.04322 0.19415 -1.61886 D14 -2.93101 0.00220 0.09168 0.02587 0.12068 -2.81033 D15 0.22579 0.00264 0.14744 0.04668 0.19336 0.41915 D16 -0.73558 0.00162 0.11105 -0.00067 0.11349 -0.62209 D17 2.41837 0.00209 0.16594 0.02356 0.18870 2.60707 D18 -2.93158 0.00220 0.09070 0.02697 0.12069 -2.81089 D19 0.22237 0.00268 0.14560 0.05120 0.19590 0.41827 D20 1.31297 0.00184 0.09610 0.02315 0.12111 1.43408 D21 -1.81626 0.00231 0.15099 0.04738 0.19632 -1.61994 D22 -2.57562 -0.00581 -0.29606 -0.16520 -0.46363 -3.03925 D23 0.55298 -0.00631 -0.35201 -0.19032 -0.54430 0.00868 D24 0.38684 -0.00409 -0.29377 0.06237 -0.23373 0.15312 D25 -2.76774 -0.00458 -0.34972 0.03726 -0.31440 -3.08214 D26 -0.53006 0.00839 0.40776 0.32715 0.73511 0.20504 D27 2.77699 0.00728 0.41799 0.11082 0.52420 -2.98199 D28 2.78002 0.00713 0.40156 0.11922 0.51827 -2.98489 D29 -0.19610 0.00602 0.41179 -0.09711 0.30736 0.11126 D30 0.38610 -0.00409 -0.29500 0.06399 -0.23351 0.15259 D31 -2.77148 -0.00456 -0.35198 0.04257 -0.31149 -3.08297 D32 -2.57861 -0.00577 -0.28312 -0.17318 -0.45769 -3.03631 D33 0.54699 -0.00624 -0.34009 -0.19460 -0.53568 0.01131 Item Value Threshold Converged? Maximum Force 0.010101 0.000450 NO RMS Force 0.003374 0.000300 NO Maximum Displacement 0.768294 0.001800 NO RMS Displacement 0.170957 0.001200 NO Predicted change in Energy=-2.557581D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994051 0.034842 0.011691 2 6 0 -4.516935 0.052034 -0.005439 3 1 0 -2.643179 -0.419344 0.987879 4 1 0 -2.575053 1.069788 -0.037514 5 1 0 -4.928136 0.602719 0.875918 6 1 0 -4.867025 0.600282 -0.932318 7 6 0 -4.425293 -2.249129 -0.855329 8 1 0 -4.847301 -3.252656 -1.036926 9 6 0 -5.055006 -1.335865 -0.122191 10 1 0 -6.028093 -1.520257 0.355866 11 6 0 -3.105003 -1.968906 -1.400370 12 1 0 -2.682852 -2.687233 -2.123985 13 6 0 -2.466977 -0.853276 -1.066656 14 1 0 -1.493245 -0.572064 -1.493025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523078 0.000000 3 H 1.132404 2.172520 0.000000 4 H 1.117629 2.192660 1.809305 0.000000 5 H 2.193184 1.117645 2.505629 2.567004 0.000000 6 H 2.172304 1.132362 3.110030 2.504844 1.809270 7 C 2.831377 2.454803 3.149834 3.886826 3.373885 8 H 3.916858 3.477655 4.121365 4.984522 4.304581 9 C 2.478770 1.493123 2.808768 3.456082 2.184130 10 H 3.426689 2.210484 3.615120 4.334347 2.446914 11 C 2.453819 2.832593 2.884121 3.372222 3.888258 12 H 3.473852 3.918632 3.850790 4.298859 4.986431 13 C 1.493115 2.479535 2.107239 2.183802 3.456995 14 H 2.210186 3.427114 2.738714 2.446324 4.334798 6 7 8 9 10 6 H 0.000000 7 C 2.884475 0.000000 8 H 3.854409 1.103692 0.000000 9 C 2.107204 1.329691 2.134003 0.000000 10 H 2.739376 2.137104 2.517011 1.099744 0.000000 11 C 3.150321 1.455597 2.194473 2.415987 3.439492 12 H 4.122916 2.199437 2.487215 3.385334 4.324596 13 C 2.809111 2.414139 3.379919 2.796927 3.892298 14 H 3.615408 3.437457 4.317788 3.892136 4.988217 11 12 13 14 11 C 0.000000 12 H 1.103550 0.000000 13 C 1.327807 2.127897 0.000000 14 H 2.134834 2.507432 1.099556 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164198 0.743237 -0.256861 2 6 0 1.197701 -0.690241 0.256737 3 1 0 1.217746 0.729116 -1.387910 4 1 0 2.046328 1.325889 0.105709 5 1 0 2.105842 -1.231719 -0.105494 6 1 0 1.250323 -0.673359 1.387750 7 6 0 -1.233593 -0.751683 -0.076565 8 1 0 -2.196755 -1.268007 -0.231048 9 6 0 -0.071812 -1.398434 -0.084165 10 1 0 0.007807 -2.482431 -0.251639 11 6 0 -1.266307 0.695401 0.077183 12 1 0 -2.248109 1.175595 0.229833 13 6 0 -0.136344 1.392687 0.084018 14 1 0 -0.106238 2.479115 0.250724 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1878488 5.1061284 2.7417842 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 132.2349807675 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999863 -0.000922 -0.000050 -0.016515 Ang= -1.90 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) = 0.317060475853E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002609018 -0.005197342 0.002686556 2 6 0.002646245 -0.001072656 -0.006009012 3 1 -0.000978547 0.003633969 -0.001247618 4 1 -0.001517961 -0.000220101 -0.003035016 5 1 0.001547290 -0.002686749 0.001524977 6 1 0.000973259 0.001060583 0.003676365 7 6 0.011816501 -0.020314090 -0.005178118 8 1 0.001358056 0.001922982 0.000342535 9 6 -0.013585543 0.019065084 0.009664365 10 1 -0.000145859 -0.000343044 -0.000916705 11 6 -0.012725820 -0.017109581 -0.014083146 12 1 -0.002109810 0.000762522 0.001267293 13 6 0.014960081 0.021269723 0.011087961 14 1 0.000371126 -0.000771299 0.000219563 ------------------------------------------------------------------- Cartesian Forces: Max 0.021269723 RMS 0.008204069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023968532 RMS 0.004055068 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.04D-02 DEPred=-2.56D-02 R= 7.99D-01 TightC=F SS= 1.41D+00 RLast= 1.68D+00 DXNew= 2.4000D+00 5.0521D+00 Trust test= 7.99D-01 RLast= 1.68D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00570 0.00573 0.00576 0.00665 0.00735 Eigenvalues --- 0.00915 0.01211 0.03641 0.04112 0.05713 Eigenvalues --- 0.06204 0.08719 0.09097 0.09409 0.11783 Eigenvalues --- 0.14422 0.15919 0.15986 0.16089 0.19767 Eigenvalues --- 0.19944 0.22004 0.28978 0.29333 0.30090 Eigenvalues --- 0.30836 0.31383 0.31407 0.31425 0.31469 Eigenvalues --- 0.35643 0.37230 0.37230 0.37242 0.39740 Eigenvalues --- 0.63541 RFO step: Lambda=-5.70531202D-03 EMin= 5.69621868D-03 Quartic linear search produced a step of 0.04299. Iteration 1 RMS(Cart)= 0.03824285 RMS(Int)= 0.00335988 Iteration 2 RMS(Cart)= 0.00316538 RMS(Int)= 0.00134262 Iteration 3 RMS(Cart)= 0.00001393 RMS(Int)= 0.00134257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87820 -0.00254 0.00127 -0.00641 -0.00393 2.87427 R2 2.13993 -0.00284 0.00066 -0.00638 -0.00572 2.13421 R3 2.11201 -0.00064 0.00003 0.00021 0.00024 2.11225 R4 2.82158 -0.00148 0.00046 -0.01130 -0.01060 2.81098 R5 2.11204 -0.00069 0.00003 0.00006 0.00009 2.11213 R6 2.13985 -0.00280 0.00066 -0.00624 -0.00558 2.13427 R7 2.82159 -0.00124 0.00046 -0.01111 -0.01035 2.81124 R8 2.08568 -0.00232 0.00040 -0.01329 -0.01290 2.07278 R9 2.51275 0.02087 -0.00198 0.04161 0.03911 2.55186 R10 2.75068 -0.00039 0.00086 0.00029 0.00035 2.75103 R11 2.07821 -0.00021 0.00040 -0.00552 -0.00513 2.07309 R12 2.08541 -0.00213 0.00037 -0.01292 -0.01255 2.07286 R13 2.50919 0.02397 -0.00218 0.04901 0.04625 2.55545 R14 2.07786 0.00005 0.00037 -0.00505 -0.00467 2.07319 A1 1.90078 -0.00120 0.00061 0.00935 0.00981 1.91060 A2 1.94325 -0.00146 -0.00072 -0.02727 -0.02799 1.91526 A3 1.93002 0.00309 -0.00009 0.01373 0.01265 1.94268 A4 1.86837 0.00072 -0.00016 0.00277 0.00274 1.87111 A5 1.84901 0.00099 -0.00052 0.02519 0.02428 1.87329 A6 1.96781 -0.00209 0.00088 -0.02032 -0.01902 1.94879 A7 1.94396 -0.00172 -0.00067 -0.02795 -0.02865 1.91531 A8 1.90054 -0.00120 0.00058 0.00933 0.00982 1.91036 A9 1.92912 0.00357 -0.00013 0.01529 0.01409 1.94322 A10 1.86835 0.00078 -0.00015 0.00268 0.00265 1.87100 A11 1.96825 -0.00226 0.00089 -0.02111 -0.01975 1.94850 A12 1.84900 0.00087 -0.00051 0.02524 0.02432 1.87332 A13 2.13428 0.00151 -0.00024 -0.00398 -0.00511 2.12917 A14 2.04907 0.00060 0.00068 0.01533 0.01493 2.06400 A15 2.09877 -0.00204 0.00008 -0.00529 -0.01169 2.08708 A16 2.10700 -0.00081 0.00181 -0.00072 -0.00248 2.10452 A17 2.02720 0.00112 -0.00173 0.02009 0.01867 2.04587 A18 2.14546 -0.00021 -0.00023 -0.01276 -0.01269 2.13277 A19 2.05691 -0.00037 0.00123 0.00658 0.00696 2.06387 A20 2.09843 -0.00210 0.00004 -0.00520 -0.01146 2.08697 A21 2.12692 0.00252 -0.00076 0.00409 0.00260 2.12952 A22 2.10790 -0.00145 0.00187 -0.00197 -0.00381 2.10409 A23 2.02699 0.00128 -0.00173 0.02046 0.01900 2.04599 A24 2.14474 0.00026 -0.00028 -0.01165 -0.01166 2.13308 D1 0.98599 -0.00172 -0.00179 -0.08602 -0.08789 0.89810 D2 3.04242 -0.00253 -0.00200 -0.09351 -0.09559 2.94683 D3 -1.21647 -0.00018 -0.00236 -0.04899 -0.05160 -1.26807 D4 -1.07019 -0.00099 -0.00156 -0.07905 -0.08069 -1.15088 D5 0.98623 -0.00179 -0.00177 -0.08654 -0.08839 0.89785 D6 3.01053 0.00056 -0.00212 -0.04202 -0.04440 2.96613 D7 3.01096 0.00051 -0.00211 -0.04236 -0.04479 2.96617 D8 -1.21580 -0.00030 -0.00232 -0.04986 -0.05248 -1.26828 D9 0.80850 0.00206 -0.00267 -0.00533 -0.00849 0.80000 D10 -0.62209 0.00084 0.00484 0.06948 0.07451 -0.54759 D11 2.60739 -0.00037 0.00796 -0.01454 -0.00723 2.60015 D12 1.43485 0.00159 0.00522 0.10225 0.10790 1.54275 D13 -1.61886 0.00038 0.00835 0.01824 0.02616 -1.59269 D14 -2.81033 0.00195 0.00519 0.11026 0.11570 -2.69463 D15 0.41915 0.00073 0.00831 0.02624 0.03396 0.45312 D16 -0.62209 0.00065 0.00488 0.06707 0.07199 -0.55010 D17 2.60707 -0.00052 0.00811 -0.01422 -0.00691 2.60016 D18 -2.81089 0.00185 0.00519 0.10810 0.11351 -2.69738 D19 0.41827 0.00068 0.00842 0.02682 0.03461 0.45288 D20 1.43408 0.00157 0.00521 0.10059 0.10619 1.54028 D21 -1.61994 0.00041 0.00844 0.01931 0.02730 -1.59264 D22 -3.03925 -0.00097 -0.01993 -0.01887 -0.03953 -3.07877 D23 0.00868 0.00034 -0.02340 0.06980 0.04503 0.05371 D24 0.15312 -0.00243 -0.01005 -0.16415 -0.17397 -0.02085 D25 -3.08214 -0.00112 -0.01352 -0.07547 -0.08941 3.11163 D26 0.20504 -0.00074 0.03160 -0.05744 -0.02670 0.17834 D27 -2.98199 0.00056 0.02254 0.07656 0.09787 -2.88412 D28 -2.98489 0.00068 0.02228 0.08038 0.10220 -2.88269 D29 0.11126 0.00199 0.01321 0.21437 0.22677 0.33803 D30 0.15259 -0.00230 -0.01004 -0.16564 -0.17562 -0.02302 D31 -3.08297 -0.00096 -0.01339 -0.07412 -0.08811 3.11211 D32 -3.03631 -0.00103 -0.01968 -0.02609 -0.04610 -3.08241 D33 0.01131 0.00031 -0.02303 0.06543 0.04141 0.05272 Item Value Threshold Converged? Maximum Force 0.023969 0.000450 NO RMS Force 0.004055 0.000300 NO Maximum Displacement 0.113667 0.001800 NO RMS Displacement 0.039292 0.001200 NO Predicted change in Energy=-3.666421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994688 0.025055 0.017621 2 6 0 -4.515075 0.049312 -0.018046 3 1 0 -2.647945 -0.381460 1.012610 4 1 0 -2.598401 1.066499 -0.070300 5 1 0 -4.905686 0.571060 0.889938 6 1 0 -4.860903 0.639228 -0.916913 7 6 0 -4.401562 -2.280121 -0.818985 8 1 0 -4.818649 -3.282167 -0.977298 9 6 0 -5.075491 -1.322780 -0.146031 10 1 0 -6.051086 -1.511702 0.318730 11 6 0 -3.127988 -1.956754 -1.445678 12 1 0 -2.719895 -2.657721 -2.184135 13 6 0 -2.443310 -0.863283 -1.040452 14 1 0 -1.467469 -0.594232 -1.463462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521000 0.000000 3 H 1.129375 2.175773 0.000000 4 H 1.117756 2.170493 1.808793 0.000000 5 H 2.170477 1.117690 2.453515 2.547760 0.000000 6 H 2.175620 1.129407 3.108383 2.453208 1.808690 7 C 2.827197 2.465897 3.167780 3.874505 3.362111 8 H 3.905690 3.480097 4.133496 4.966190 4.282697 9 C 2.484589 1.487643 2.849827 3.442436 2.165339 10 H 3.434219 2.215742 3.652435 4.326604 2.444610 11 C 2.467100 2.826030 2.958915 3.363360 3.873649 12 H 3.481455 3.904183 3.925012 4.284026 4.965141 13 C 1.487508 2.484020 2.118748 2.165481 3.441953 14 H 2.215744 3.433844 2.751314 2.444982 4.326399 6 7 8 9 10 6 H 0.000000 7 C 2.956888 0.000000 8 H 3.922088 1.096868 0.000000 9 C 2.118911 1.350389 2.143868 0.000000 10 H 2.751336 2.146111 2.516572 1.097032 0.000000 11 C 3.165709 1.455782 2.198735 2.425650 3.443212 12 H 4.130332 2.198686 2.500231 3.388919 4.321403 13 C 2.849133 2.427186 3.390756 2.817713 3.909459 14 H 3.651785 3.444775 4.323396 3.909505 5.002750 11 12 13 14 11 C 0.000000 12 H 1.096910 0.000000 13 C 1.352284 2.145814 0.000000 14 H 2.148047 2.519112 1.097083 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.189138 0.694949 -0.263863 2 6 0 1.165990 -0.731190 0.264371 3 1 0 1.293169 0.678227 -1.388312 4 1 0 2.080173 1.233625 0.142665 5 1 0 2.039979 -1.298007 -0.140711 6 1 0 1.269004 -0.717506 1.388987 7 6 0 -1.267970 -0.697054 -0.129740 8 1 0 -2.237853 -1.178118 -0.305878 9 6 0 -0.120963 -1.405775 -0.054641 10 1 0 -0.092651 -2.490714 -0.214597 11 6 0 -1.246033 0.735255 0.129707 12 1 0 -2.200646 1.245299 0.307982 13 6 0 -0.076311 1.409507 0.053510 14 1 0 -0.014282 2.493044 0.213794 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1499172 5.0764115 2.7321753 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 132.0377183276 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999818 0.000300 0.000119 0.019073 Ang= 2.19 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) = 0.299598101780E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-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 -0.000166349 -0.003051077 0.001227692 2 6 0.000107800 -0.000616257 -0.003051129 3 1 -0.000826256 0.001961289 -0.001076914 4 1 0.000528500 0.000861120 -0.001699918 5 1 -0.000527991 -0.000870048 0.001718413 6 1 0.000825835 0.000187496 0.002229327 7 6 -0.005406426 0.011136290 -0.005594619 8 1 0.001267953 -0.001791833 0.001188994 9 6 0.005760075 -0.005847847 -0.000490013 10 1 -0.000909870 0.000224144 -0.000244297 11 6 0.006830825 0.003557472 0.012881806 12 1 -0.001187926 0.000071323 -0.001997077 13 6 -0.007105850 -0.005598745 -0.005437648 14 1 0.000809680 -0.000223327 0.000345384 ------------------------------------------------------------------- Cartesian Forces: Max 0.012881806 RMS 0.003909832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009601459 RMS 0.001759463 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.75D-03 DEPred=-3.67D-03 R= 4.76D-01 Trust test= 4.76D-01 RLast= 5.21D-01 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00573 0.00576 0.00623 0.00646 Eigenvalues --- 0.01193 0.02032 0.03666 0.04172 0.05654 Eigenvalues --- 0.06115 0.08943 0.09174 0.09331 0.11849 Eigenvalues --- 0.14569 0.15963 0.15998 0.16004 0.19939 Eigenvalues --- 0.20220 0.22002 0.28848 0.29221 0.30106 Eigenvalues --- 0.30857 0.31070 0.31383 0.31421 0.31469 Eigenvalues --- 0.35888 0.37177 0.37230 0.37231 0.38435 Eigenvalues --- 0.66106 RFO step: Lambda=-1.70720340D-03 EMin= 5.64782165D-03 Quartic linear search produced a step of -0.27821. Iteration 1 RMS(Cart)= 0.03920230 RMS(Int)= 0.00129349 Iteration 2 RMS(Cart)= 0.00132862 RMS(Int)= 0.00057115 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00057115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87427 -0.00127 0.00109 -0.00575 -0.00512 2.86916 R2 2.13421 -0.00191 0.00159 -0.01006 -0.00847 2.12574 R3 2.11225 0.00112 -0.00007 0.00163 0.00156 2.11382 R4 2.81098 -0.00102 0.00295 -0.00567 -0.00293 2.80805 R5 2.11213 0.00117 -0.00002 0.00164 0.00162 2.11375 R6 2.13427 -0.00193 0.00155 -0.01002 -0.00847 2.12580 R7 2.81124 -0.00128 0.00288 -0.00573 -0.00305 2.80819 R8 2.07278 0.00098 0.00359 -0.00103 0.00256 2.07534 R9 2.55186 -0.00711 -0.01088 0.00919 -0.00145 2.55041 R10 2.75103 -0.00271 -0.00010 -0.01426 -0.01390 2.73712 R11 2.07309 0.00067 0.00143 0.00199 0.00342 2.07651 R12 2.07286 0.00086 0.00349 -0.00092 0.00257 2.07543 R13 2.55545 -0.00960 -0.01287 0.00945 -0.00318 2.55227 R14 2.07319 0.00053 0.00130 0.00219 0.00349 2.07668 A1 1.91060 -0.00033 -0.00273 -0.00346 -0.00603 1.90457 A2 1.91526 0.00033 0.00779 -0.01224 -0.00397 1.91129 A3 1.94268 -0.00016 -0.00352 0.01982 0.01535 1.95803 A4 1.87111 0.00006 -0.00076 0.00046 -0.00050 1.87061 A5 1.87329 0.00018 -0.00676 0.01393 0.00770 1.88100 A6 1.94879 -0.00009 0.00529 -0.01849 -0.01297 1.93582 A7 1.91531 0.00048 0.00797 -0.01272 -0.00427 1.91103 A8 1.91036 -0.00031 -0.00273 -0.00313 -0.00571 1.90465 A9 1.94322 -0.00047 -0.00392 0.02008 0.01524 1.95846 A10 1.87100 0.00003 -0.00074 0.00056 -0.00037 1.87062 A11 1.94850 0.00003 0.00550 -0.01858 -0.01287 1.93563 A12 1.87332 0.00025 -0.00677 0.01384 0.00760 1.88092 A13 2.12917 0.00014 0.00142 0.00563 0.00502 2.13419 A14 2.06400 -0.00158 -0.00415 -0.00814 -0.01427 2.04973 A15 2.08708 0.00163 0.00325 0.00891 0.01135 2.09843 A16 2.10452 -0.00107 0.00069 0.00299 0.00410 2.10862 A17 2.04587 0.00036 -0.00519 -0.00070 -0.00575 2.04012 A18 2.13277 0.00071 0.00353 -0.00222 0.00145 2.13422 A19 2.06387 -0.00153 -0.00194 -0.01074 -0.01455 2.04932 A20 2.08697 0.00174 0.00319 0.00908 0.01153 2.09850 A21 2.12952 -0.00004 -0.00072 0.00775 0.00510 2.13462 A22 2.10409 -0.00060 0.00106 0.00259 0.00403 2.10812 A23 2.04599 0.00023 -0.00529 -0.00065 -0.00580 2.04019 A24 2.13308 0.00036 0.00324 -0.00193 0.00146 2.13454 D1 0.89810 -0.00096 0.02445 -0.11746 -0.09294 0.80516 D2 2.94683 -0.00083 0.02659 -0.12604 -0.09917 2.84766 D3 -1.26807 -0.00101 0.01436 -0.09858 -0.08398 -1.35204 D4 -1.15088 -0.00103 0.02245 -0.10884 -0.08654 -1.23743 D5 0.89785 -0.00090 0.02459 -0.11742 -0.09277 0.80507 D6 2.96613 -0.00108 0.01235 -0.08997 -0.07758 2.88855 D7 2.96617 -0.00104 0.01246 -0.09026 -0.07775 2.88842 D8 -1.26828 -0.00091 0.01460 -0.09884 -0.08398 -1.35227 D9 0.80000 -0.00109 0.00236 -0.07138 -0.06879 0.73121 D10 -0.54759 -0.00006 -0.02073 0.03938 0.01884 -0.52875 D11 2.60015 0.00069 0.00201 0.03743 0.03950 2.63966 D12 1.54275 -0.00043 -0.03002 0.05545 0.02551 1.56826 D13 -1.59269 0.00031 -0.00728 0.05350 0.04617 -1.54652 D14 -2.69463 -0.00030 -0.03219 0.05421 0.02233 -2.67230 D15 0.45312 0.00045 -0.00945 0.05225 0.04299 0.49611 D16 -0.55010 0.00013 -0.02003 0.04214 0.02231 -0.52779 D17 2.60016 0.00079 0.00192 0.03393 0.03594 2.63610 D18 -2.69738 -0.00017 -0.03158 0.05748 0.02621 -2.67117 D19 0.45288 0.00049 -0.00963 0.04927 0.03984 0.49272 D20 1.54028 -0.00037 -0.02954 0.05872 0.02925 1.56953 D21 -1.59264 0.00029 -0.00759 0.05051 0.04288 -1.54976 D22 -3.07877 -0.00046 0.01100 -0.06425 -0.05389 -3.13266 D23 0.05371 -0.00115 -0.01253 -0.05561 -0.06830 -0.01459 D24 -0.02085 0.00213 0.04840 0.02653 0.07486 0.05401 D25 3.11163 0.00144 0.02488 0.03517 0.06045 -3.11111 D26 0.17834 0.00235 0.00743 0.10606 0.11275 0.29109 D27 -2.88412 -0.00008 -0.02723 0.02073 -0.00668 -2.89080 D28 -2.88269 -0.00022 -0.02843 0.01804 -0.01075 -2.89344 D29 0.33803 -0.00265 -0.06309 -0.06729 -0.13017 0.20786 D30 -0.02302 0.00207 0.04886 0.02939 0.07825 0.05522 D31 3.11211 0.00128 0.02451 0.03145 0.05642 -3.11466 D32 -3.08241 -0.00039 0.01283 -0.05840 -0.04629 -3.12869 D33 0.05272 -0.00118 -0.01152 -0.05634 -0.06812 -0.01540 Item Value Threshold Converged? Maximum Force 0.009601 0.000450 NO RMS Force 0.001759 0.000300 NO Maximum Displacement 0.131519 0.001800 NO RMS Displacement 0.038894 0.001200 NO Predicted change in Energy=-1.304706D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.996013 0.035607 0.001194 2 6 0 -4.514288 0.042579 -0.000117 3 1 0 -2.629972 -0.317770 1.004453 4 1 0 -2.617544 1.078719 -0.139896 5 1 0 -4.886184 0.519848 0.940657 6 1 0 -4.879283 0.671440 -0.858469 7 6 0 -4.420207 -2.266431 -0.862776 8 1 0 -4.821141 -3.278863 -1.005353 9 6 0 -5.082174 -1.320937 -0.163264 10 1 0 -6.065144 -1.507542 0.291051 11 6 0 -3.109524 -1.984251 -1.410880 12 1 0 -2.715203 -2.680745 -2.162948 13 6 0 -2.438158 -0.875344 -1.031782 14 1 0 -1.453313 -0.615376 -1.444268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518292 0.000000 3 H 1.124895 2.165562 0.000000 4 H 1.118584 2.165817 1.805512 0.000000 5 H 2.165601 1.118547 2.407522 2.574230 0.000000 6 H 2.165644 1.124924 3.083572 2.407839 1.805514 7 C 2.841505 2.466690 3.238636 3.868098 3.351545 8 H 3.915347 3.483768 4.196262 4.959172 4.268653 9 C 2.493858 1.486031 2.895375 3.439956 2.155352 10 H 3.447447 2.211970 3.704714 4.331329 2.433567 11 C 2.467116 2.841066 2.973375 3.352496 3.867396 12 H 3.484384 3.915487 3.952637 4.270345 4.958761 13 C 1.485958 2.493438 2.119890 2.155459 3.439463 14 H 2.212026 3.447904 2.733007 2.434497 4.331420 6 7 8 9 10 6 H 0.000000 7 C 2.973526 0.000000 8 H 3.953461 1.098224 0.000000 9 C 2.119915 1.349621 2.147260 0.000000 10 H 2.734159 2.147801 2.523051 1.098842 0.000000 11 C 3.238811 1.448424 2.184057 2.426495 3.443764 12 H 4.197863 2.183836 2.476438 3.383838 4.315161 13 C 2.895111 2.427386 3.384702 2.818456 3.912108 14 H 3.706255 3.444789 4.316141 3.912469 5.007622 11 12 13 14 11 C 0.000000 12 H 1.098271 0.000000 13 C 1.350600 2.148433 0.000000 14 H 2.148946 2.524800 1.098930 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186878 0.714456 -0.237094 2 6 0 1.178332 -0.727917 0.236928 3 1 0 1.342199 0.735378 -1.351018 4 1 0 2.049241 1.255055 0.226923 5 1 0 2.033815 -1.278642 -0.227829 6 1 0 1.334277 -0.750815 1.350756 7 6 0 -1.266526 -0.711503 -0.090124 8 1 0 -2.233397 -1.190357 -0.294953 9 6 0 -0.110701 -1.407407 -0.054580 10 1 0 -0.074599 -2.493829 -0.215321 11 6 0 -1.258369 0.725594 0.090478 12 1 0 -2.220419 1.215395 0.292357 13 6 0 -0.093873 1.408852 0.055419 14 1 0 -0.045565 2.495364 0.212915 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1601901 5.0695423 2.7127242 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 132.0065213887 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.002446 -0.000057 -0.004899 Ang= -0.63 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) = 0.288599815068E-01 A.U. after 11 cycles NFock= 10 Conv=0.88D-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 0.000601523 -0.001340267 0.000113397 2 6 -0.000730158 -0.000526104 -0.001252946 3 1 0.000861739 0.000471076 0.000904349 4 1 0.000475458 0.001238311 -0.001133308 5 1 -0.000501098 -0.000213612 0.001684597 6 1 -0.000827847 0.001017047 -0.000106055 7 6 -0.003668582 0.003508422 0.008134357 8 1 -0.001297184 -0.000097331 -0.001017845 9 6 0.003628216 -0.005292797 -0.003223077 10 1 -0.000207854 0.000268559 -0.001304632 11 6 0.004466089 0.009519552 -0.001466487 12 1 0.001292046 -0.000736706 0.000457152 13 6 -0.004122569 -0.006889425 -0.002655191 14 1 0.000030219 -0.000926726 0.000865689 ------------------------------------------------------------------- Cartesian Forces: Max 0.009519552 RMS 0.002889009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008367092 RMS 0.001471371 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.10D-03 DEPred=-1.30D-03 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 4.0363D+00 1.1396D+00 Trust test= 8.43D-01 RLast= 3.80D-01 DXMaxT set to 2.40D+00 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00424 0.00566 0.00570 0.00625 0.00701 Eigenvalues --- 0.01183 0.02988 0.03607 0.04148 0.05632 Eigenvalues --- 0.06053 0.09098 0.09298 0.09462 0.11971 Eigenvalues --- 0.14457 0.15991 0.15995 0.16139 0.20177 Eigenvalues --- 0.20416 0.22001 0.28944 0.29417 0.30385 Eigenvalues --- 0.30837 0.31221 0.31383 0.31469 0.31606 Eigenvalues --- 0.35674 0.37230 0.37230 0.37239 0.39522 Eigenvalues --- 0.59100 RFO step: Lambda=-1.08436118D-03 EMin= 4.23539576D-03 Quartic linear search produced a step of -0.05138. Iteration 1 RMS(Cart)= 0.03923329 RMS(Int)= 0.00087892 Iteration 2 RMS(Cart)= 0.00099404 RMS(Int)= 0.00017836 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00017836 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86916 0.00148 0.00026 0.00417 0.00436 2.87352 R2 2.12574 0.00094 0.00043 -0.00014 0.00029 2.12603 R3 2.11382 0.00146 -0.00008 0.00437 0.00429 2.11811 R4 2.80805 0.00017 0.00015 0.00119 0.00128 2.80934 R5 2.11375 0.00149 -0.00008 0.00451 0.00442 2.11817 R6 2.12580 0.00092 0.00044 -0.00023 0.00021 2.12601 R7 2.80819 0.00002 0.00016 0.00070 0.00088 2.80907 R8 2.07534 0.00070 -0.00013 0.00396 0.00382 2.07917 R9 2.55041 -0.00704 0.00007 -0.01357 -0.01342 2.53699 R10 2.73712 0.00319 0.00071 0.00517 0.00594 2.74307 R11 2.07651 -0.00040 -0.00018 0.00090 0.00072 2.07723 R12 2.07543 0.00062 -0.00013 0.00369 0.00356 2.07899 R13 2.55227 -0.00837 0.00016 -0.01875 -0.01860 2.53367 R14 2.07668 -0.00052 -0.00018 0.00056 0.00038 2.07706 A1 1.90457 0.00039 0.00031 0.00174 0.00202 1.90659 A2 1.91129 0.00045 0.00020 -0.00262 -0.00231 1.90898 A3 1.95803 -0.00074 -0.00079 0.00852 0.00754 1.96557 A4 1.87061 -0.00016 0.00003 -0.00095 -0.00094 1.86967 A5 1.88100 0.00010 -0.00040 0.00358 0.00325 1.88424 A6 1.93582 -0.00001 0.00067 -0.01040 -0.00972 1.92610 A7 1.91103 0.00057 0.00022 -0.00195 -0.00166 1.90937 A8 1.90465 0.00038 0.00029 0.00155 0.00182 1.90647 A9 1.95846 -0.00094 -0.00078 0.00733 0.00643 1.96489 A10 1.87062 -0.00019 0.00002 -0.00077 -0.00076 1.86986 A11 1.93563 0.00004 0.00066 -0.00997 -0.00931 1.92631 A12 1.88092 0.00017 -0.00039 0.00371 0.00337 1.88429 A13 2.13419 -0.00072 -0.00026 0.00045 0.00009 2.13428 A14 2.04973 0.00035 0.00073 -0.00261 -0.00198 2.04775 A15 2.09843 0.00041 -0.00058 0.00308 0.00265 2.10108 A16 2.10862 0.00023 -0.00021 0.00685 0.00611 2.11473 A17 2.04012 0.00007 0.00030 -0.00729 -0.00773 2.03239 A18 2.13422 -0.00031 -0.00007 -0.00092 -0.00174 2.13248 A19 2.04932 0.00045 0.00075 -0.00151 -0.00075 2.04857 A20 2.09850 0.00042 -0.00059 0.00307 0.00262 2.10113 A21 2.13462 -0.00083 -0.00026 -0.00107 -0.00133 2.13329 A22 2.10812 0.00050 -0.00021 0.00816 0.00749 2.11562 A23 2.04019 0.00000 0.00030 -0.00753 -0.00767 2.03252 A24 2.13454 -0.00051 -0.00008 -0.00200 -0.00252 2.13202 D1 0.80516 -0.00043 0.00477 -0.07438 -0.06960 0.73556 D2 2.84766 -0.00012 0.00509 -0.07554 -0.07042 2.77724 D3 -1.35204 -0.00024 0.00431 -0.06527 -0.06089 -1.41293 D4 -1.23743 -0.00072 0.00445 -0.07275 -0.06831 -1.30573 D5 0.80507 -0.00041 0.00477 -0.07390 -0.06913 0.73594 D6 2.88855 -0.00053 0.00399 -0.06363 -0.05960 2.82896 D7 2.88842 -0.00052 0.00399 -0.06342 -0.05938 2.82904 D8 -1.35227 -0.00020 0.00431 -0.06457 -0.06020 -1.41247 D9 0.73121 -0.00032 0.00353 -0.05430 -0.05066 0.68055 D10 -0.52875 0.00019 -0.00097 0.03363 0.03278 -0.49598 D11 2.63966 0.00054 -0.00203 0.08977 0.08773 2.72738 D12 1.56826 0.00029 -0.00131 0.04332 0.04210 1.61036 D13 -1.54652 0.00064 -0.00237 0.09945 0.09705 -1.44947 D14 -2.67230 0.00015 -0.00115 0.03853 0.03750 -2.63480 D15 0.49611 0.00050 -0.00221 0.09466 0.09245 0.58856 D16 -0.52779 0.00022 -0.00115 0.03067 0.02962 -0.49817 D17 2.63610 0.00068 -0.00185 0.09823 0.09632 2.73242 D18 -2.67117 0.00013 -0.00135 0.03523 0.03401 -2.63716 D19 0.49272 0.00059 -0.00205 0.10279 0.10070 0.59343 D20 1.56953 0.00024 -0.00150 0.03949 0.03810 1.60762 D21 -1.54976 0.00069 -0.00220 0.10705 0.10479 -1.44497 D22 -3.13266 0.00086 0.00277 0.03913 0.04191 -3.09075 D23 -0.01459 0.00039 0.00351 -0.03221 -0.02873 -0.04332 D24 0.05401 -0.00030 -0.00385 0.01451 0.01064 0.06465 D25 -3.11111 -0.00078 -0.00311 -0.05683 -0.06000 3.11208 D26 0.29109 -0.00116 -0.00579 -0.07344 -0.07921 0.21188 D27 -2.89080 -0.00012 0.00034 -0.05991 -0.05962 -2.95042 D28 -2.89344 -0.00007 0.00055 -0.04991 -0.04941 -2.94285 D29 0.20786 0.00097 0.00669 -0.03639 -0.02982 0.17804 D30 0.05522 -0.00040 -0.00402 0.01083 0.00681 0.06203 D31 -3.11466 -0.00076 -0.00290 -0.04848 -0.05137 3.11715 D32 -3.12869 0.00073 0.00238 0.02503 0.02740 -3.10129 D33 -0.01540 0.00037 0.00350 -0.03427 -0.03079 -0.04618 Item Value Threshold Converged? Maximum Force 0.008367 0.000450 NO RMS Force 0.001471 0.000300 NO Maximum Displacement 0.124927 0.001800 NO RMS Displacement 0.039210 0.001200 NO Predicted change in Energy=-6.184734D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995164 0.048366 -0.017385 2 6 0 -4.515191 0.034474 0.021980 3 1 0 -2.595446 -0.262245 0.987344 4 1 0 -2.637592 1.093773 -0.206005 5 1 0 -4.866602 0.477030 0.989989 6 1 0 -4.913271 0.686078 -0.804245 7 6 0 -4.422860 -2.264040 -0.864505 8 1 0 -4.843550 -3.263816 -1.048932 9 6 0 -5.078376 -1.329372 -0.158072 10 1 0 -6.088589 -1.498476 0.240885 11 6 0 -3.104419 -1.985901 -1.404320 12 1 0 -2.693325 -2.703225 -2.130120 13 6 0 -2.441132 -0.879777 -1.038018 14 1 0 -1.432633 -0.651934 -1.410994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520600 0.000000 3 H 1.125049 2.169192 0.000000 4 H 1.120853 2.167825 1.806833 0.000000 5 H 2.168141 1.120887 2.388448 2.603701 0.000000 6 H 2.169092 1.125035 3.079192 2.388059 1.806974 7 C 2.846603 2.465269 3.282678 3.859497 3.339090 8 H 3.930797 3.483302 4.267297 4.956345 4.260476 9 C 2.501545 1.486497 2.935248 3.439674 2.150809 10 H 3.468242 2.207586 3.779883 4.339222 2.440703 11 C 2.464501 2.847196 2.991672 3.337406 3.860574 12 H 3.482242 3.930105 3.960625 4.257055 4.957039 13 C 1.486638 2.502233 2.123029 2.150754 3.440442 14 H 2.207729 3.467957 2.693699 2.439552 4.339518 6 7 8 9 10 6 H 0.000000 7 C 2.991209 0.000000 8 H 3.958079 1.100247 0.000000 9 C 2.122931 1.342518 2.142627 0.000000 10 H 2.691829 2.140707 2.515984 1.099223 0.000000 11 C 3.281998 1.451568 2.187223 2.425010 3.442318 12 H 4.263037 2.187683 2.471173 3.385989 4.312876 13 C 2.935647 2.423538 3.384578 2.816292 3.914374 14 H 3.777997 3.440784 4.311307 3.914100 5.012311 11 12 13 14 11 C 0.000000 12 H 1.100153 0.000000 13 C 1.340760 2.140385 0.000000 14 H 2.138780 2.512824 1.099133 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.178233 0.741175 -0.214675 2 6 0 1.193380 -0.717298 0.215268 3 1 0 1.371135 0.803464 -1.321311 4 1 0 2.011959 1.288373 0.296975 5 1 0 2.039300 -1.247035 -0.294815 6 1 0 1.385347 -0.775343 1.322283 7 6 0 -1.253387 -0.733192 -0.085778 8 1 0 -2.220847 -1.232800 -0.243761 9 6 0 -0.092994 -1.407995 -0.063752 10 1 0 -0.049917 -2.501916 -0.162608 11 6 0 -1.267784 0.708247 0.084798 12 1 0 -2.243669 1.188262 0.250843 13 6 0 -0.122714 1.405333 0.061953 14 1 0 -0.101711 2.499376 0.165504 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1550875 5.0779343 2.7018204 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 131.9787145815 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.002263 0.000045 -0.007976 Ang= -0.95 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) = 0.283545517977E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.000833576 0.000608409 -0.001335094 2 6 0.001072331 -0.001000128 0.001427483 3 1 0.000610827 0.000204303 0.000281833 4 1 -0.000104058 0.000342643 -0.000482217 5 1 0.000147707 -0.000194005 0.000525080 6 1 -0.000649370 0.000342404 0.000010531 7 6 0.001029195 -0.002875422 0.000560529 8 1 -0.000085833 0.000498554 0.000094836 9 6 -0.002505884 0.003222129 -0.003302001 10 1 0.000574513 -0.000498460 0.001086921 11 6 -0.002472552 -0.002677627 -0.003386708 12 1 0.000138120 -0.000024210 0.000532381 13 6 0.003434382 0.001407353 0.004845920 14 1 -0.000355801 0.000644057 -0.000859493 ------------------------------------------------------------------- Cartesian Forces: Max 0.004845920 RMS 0.001630005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004400350 RMS 0.000697040 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 Update second derivatives using D2CorX and points 7 8 DE= -5.05D-04 DEPred=-6.18D-04 R= 8.17D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 4.0363D+00 1.0610D+00 Trust test= 8.17D-01 RLast= 3.54D-01 DXMaxT set to 2.40D+00 ITU= 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.00568 0.00574 0.00616 0.01099 Eigenvalues --- 0.01193 0.02748 0.03581 0.04209 0.05610 Eigenvalues --- 0.06004 0.09222 0.09366 0.09565 0.12025 Eigenvalues --- 0.14465 0.15930 0.15999 0.16120 0.20267 Eigenvalues --- 0.20607 0.22004 0.29087 0.29350 0.30354 Eigenvalues --- 0.30916 0.31236 0.31383 0.31386 0.31469 Eigenvalues --- 0.35875 0.37227 0.37230 0.37299 0.40234 Eigenvalues --- 0.66269 RFO step: Lambda=-6.91891350D-04 EMin= 2.97102398D-03 Quartic linear search produced a step of -0.07425. Iteration 1 RMS(Cart)= 0.03454128 RMS(Int)= 0.00076908 Iteration 2 RMS(Cart)= 0.00084486 RMS(Int)= 0.00026291 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00026291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87352 0.00008 -0.00032 0.00416 0.00359 2.87711 R2 2.12603 0.00041 -0.00002 0.00157 0.00155 2.12758 R3 2.11811 0.00037 -0.00032 0.00407 0.00375 2.12185 R4 2.80934 -0.00027 -0.00010 -0.00133 -0.00153 2.80781 R5 2.11817 0.00033 -0.00033 0.00407 0.00374 2.12191 R6 2.12601 0.00042 -0.00002 0.00153 0.00151 2.12752 R7 2.80907 0.00000 -0.00007 -0.00091 -0.00106 2.80801 R8 2.07917 -0.00044 -0.00028 0.00142 0.00114 2.08031 R9 2.53699 0.00195 0.00100 -0.00804 -0.00691 2.53008 R10 2.74307 0.00042 -0.00044 0.00215 0.00193 2.74500 R11 2.07723 -0.00006 -0.00005 0.00003 -0.00003 2.07720 R12 2.07899 -0.00028 -0.00026 0.00157 0.00130 2.08029 R13 2.53367 0.00440 0.00138 -0.00516 -0.00366 2.53001 R14 2.07706 0.00010 -0.00003 0.00011 0.00008 2.07714 A1 1.90659 0.00021 -0.00015 0.00271 0.00272 1.90930 A2 1.90898 -0.00014 0.00017 -0.00432 -0.00378 1.90520 A3 1.96557 0.00026 -0.00056 0.01379 0.01231 1.97789 A4 1.86967 0.00001 0.00007 -0.00190 -0.00196 1.86771 A5 1.88424 -0.00049 -0.00024 -0.00495 -0.00490 1.87934 A6 1.92610 0.00014 0.00072 -0.00597 -0.00503 1.92107 A7 1.90937 -0.00034 0.00012 -0.00478 -0.00429 1.90508 A8 1.90647 0.00022 -0.00014 0.00284 0.00285 1.90932 A9 1.96489 0.00061 -0.00048 0.01459 0.01321 1.97810 A10 1.86986 0.00005 0.00006 -0.00209 -0.00217 1.86769 A11 1.92631 0.00006 0.00069 -0.00597 -0.00506 1.92125 A12 1.88429 -0.00063 -0.00025 -0.00526 -0.00523 1.87906 A13 2.13428 -0.00001 -0.00001 -0.00135 -0.00133 2.13295 A14 2.04775 0.00050 0.00015 0.00088 0.00105 2.04880 A15 2.10108 -0.00048 -0.00020 0.00056 0.00033 2.10141 A16 2.11473 0.00057 -0.00045 0.01208 0.01064 2.12537 A17 2.03239 -0.00016 0.00057 -0.00502 -0.00494 2.02745 A18 2.13248 -0.00033 0.00013 -0.00194 -0.00230 2.13018 A19 2.04857 0.00033 0.00006 0.00134 0.00127 2.04985 A20 2.10113 -0.00055 -0.00019 0.00042 0.00003 2.10116 A21 2.13329 0.00023 0.00010 -0.00114 -0.00116 2.13213 A22 2.11562 0.00009 -0.00056 0.01080 0.00955 2.12516 A23 2.03252 -0.00007 0.00057 -0.00565 -0.00524 2.02728 A24 2.13202 0.00004 0.00019 -0.00179 -0.00176 2.13027 D1 0.73556 -0.00012 0.00517 -0.09304 -0.08785 0.64771 D2 2.77724 -0.00012 0.00523 -0.09666 -0.09128 2.68596 D3 -1.41293 -0.00037 0.00452 -0.09199 -0.08734 -1.50027 D4 -1.30573 -0.00017 0.00507 -0.08985 -0.08488 -1.39061 D5 0.73594 -0.00017 0.00513 -0.09347 -0.08831 0.64763 D6 2.82896 -0.00043 0.00443 -0.08880 -0.08437 2.74459 D7 2.82904 -0.00043 0.00441 -0.08857 -0.08416 2.74488 D8 -1.41247 -0.00043 0.00447 -0.09219 -0.08759 -1.50006 D9 0.68055 -0.00068 0.00376 -0.08751 -0.08365 0.59689 D10 -0.49598 0.00069 -0.00243 0.06826 0.06601 -0.42997 D11 2.72738 -0.00021 -0.00651 0.02305 0.01663 2.74401 D12 1.61036 0.00078 -0.00313 0.07690 0.07379 1.68415 D13 -1.44947 -0.00012 -0.00721 0.03170 0.02442 -1.42505 D14 -2.63480 0.00059 -0.00278 0.06847 0.06591 -2.56889 D15 0.58856 -0.00031 -0.00686 0.02326 0.01653 0.60509 D16 -0.49817 0.00065 -0.00220 0.07544 0.07343 -0.42474 D17 2.73242 -0.00043 -0.00715 0.01224 0.00519 2.73761 D18 -2.63716 0.00062 -0.00253 0.07568 0.07338 -2.56379 D19 0.59343 -0.00046 -0.00748 0.01248 0.00513 0.59856 D20 1.60762 0.00088 -0.00283 0.08453 0.08171 1.68934 D21 -1.44497 -0.00020 -0.00778 0.02133 0.01347 -1.43150 D22 -3.09075 -0.00047 -0.00311 -0.02918 -0.03244 -3.12319 D23 -0.04332 0.00069 0.00213 0.03759 0.03975 -0.00357 D24 0.06465 -0.00055 -0.00079 -0.03765 -0.03850 0.02615 D25 3.11208 0.00061 0.00445 0.02911 0.03369 -3.13742 D26 0.21188 -0.00011 0.00588 -0.02837 -0.02252 0.18936 D27 -2.95042 0.00012 0.00443 0.00456 0.00890 -2.94152 D28 -2.94285 -0.00004 0.00367 -0.02032 -0.01676 -2.95961 D29 0.17804 0.00020 0.00221 0.01261 0.01466 0.19270 D30 0.06203 -0.00038 -0.00051 -0.02985 -0.03041 0.03162 D31 3.11715 0.00057 0.00381 0.01782 0.02176 3.13891 D32 -3.10129 -0.00013 -0.00203 0.00474 0.00255 -3.09874 D33 -0.04618 0.00081 0.00229 0.05242 0.05473 0.00854 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.000697 0.000300 NO Maximum Displacement 0.114236 0.001800 NO RMS Displacement 0.034475 0.001200 NO Predicted change in Energy=-3.981928D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995000 0.057103 -0.030509 2 6 0 -4.515794 0.029759 0.036141 3 1 0 -2.571725 -0.206873 0.978813 4 1 0 -2.655170 1.100945 -0.266456 5 1 0 -4.848066 0.426280 1.032733 6 1 0 -4.936882 0.717885 -0.749141 7 6 0 -4.430358 -2.261226 -0.880298 8 1 0 -4.856626 -3.258546 -1.068766 9 6 0 -5.090836 -1.321122 -0.192896 10 1 0 -6.095848 -1.495885 0.216579 11 6 0 -3.101091 -1.993374 -1.401182 12 1 0 -2.674116 -2.725899 -2.103290 13 6 0 -2.432214 -0.898158 -1.019670 14 1 0 -1.424423 -0.669955 -1.394458 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.522499 0.000000 3 H 1.125867 2.173483 0.000000 4 H 1.122837 2.168162 1.807773 0.000000 5 H 2.168093 1.122866 2.363370 2.636638 0.000000 6 H 2.173470 1.125834 3.071640 2.363458 1.807760 7 C 2.856053 2.468962 3.336342 3.851271 3.325185 8 H 3.941720 3.485676 4.327362 4.949270 4.241971 9 C 2.513643 1.485937 2.993388 3.435737 2.148143 10 H 3.476791 2.203796 3.829098 4.337639 2.432650 11 C 2.468695 2.856632 3.022613 3.325847 3.851050 12 H 3.484894 3.944945 3.981876 4.244885 4.949437 13 C 1.485830 2.513379 2.119262 2.147895 3.435525 14 H 2.203562 3.477469 2.676409 2.433765 4.337548 6 7 8 9 10 6 H 0.000000 7 C 3.024710 0.000000 8 H 3.990063 1.100850 0.000000 9 C 2.119118 1.338861 2.139069 0.000000 10 H 2.678917 2.136057 2.508935 1.099209 0.000000 11 C 3.338594 1.452589 2.189307 2.423007 3.439944 12 H 4.337451 2.189981 2.473318 3.385785 4.313116 13 C 2.993016 2.422800 3.384024 2.816154 3.912518 14 H 3.831437 3.439790 4.311253 3.912845 5.009971 11 12 13 14 11 C 0.000000 12 H 1.100843 0.000000 13 C 1.338823 2.138548 0.000000 14 H 2.136048 2.508203 1.099175 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.184683 0.745201 -0.192947 2 6 0 1.196172 -0.727950 0.191368 3 1 0 1.421743 0.847563 -1.288803 4 1 0 1.996243 1.279263 0.370001 5 1 0 2.013455 -1.249982 -0.374635 6 1 0 1.438788 -0.826819 1.286294 7 6 0 -1.257769 -0.730887 -0.080545 8 1 0 -2.226287 -1.229728 -0.238662 9 6 0 -0.103438 -1.408273 -0.045662 10 1 0 -0.063597 -2.499695 -0.170044 11 6 0 -1.268341 0.712447 0.082831 12 1 0 -2.245336 1.200173 0.222334 13 6 0 -0.123779 1.406206 0.049312 14 1 0 -0.100174 2.498767 0.167376 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1495315 5.0663588 2.6864529 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 131.8934677664 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002330 -0.000176 0.001453 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.280020784274E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.001386268 0.000209587 -0.000339012 2 6 0.001083993 -0.000016568 -0.000164190 3 1 -0.000031136 0.000430847 -0.000007438 4 1 -0.000407892 -0.000562986 -0.000135655 5 1 0.000367553 -0.000509677 -0.000413255 6 1 0.000072204 0.000331882 0.000361242 7 6 0.003118274 -0.004930063 -0.003599801 8 1 0.000159933 0.000781160 -0.000235791 9 6 -0.001820105 0.004297721 0.004245648 10 1 -0.000636746 0.000165070 -0.000442145 11 6 -0.002752406 -0.006222572 -0.001319113 12 1 -0.000579592 0.000625379 0.000135203 13 6 0.002251069 0.005545781 0.001739608 14 1 0.000561118 -0.000145562 0.000174699 ------------------------------------------------------------------- Cartesian Forces: Max 0.006222572 RMS 0.002075343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006093988 RMS 0.001083526 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -3.52D-04 DEPred=-3.98D-04 R= 8.85D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 4.0363D+00 1.0046D+00 Trust test= 8.85D-01 RLast= 3.35D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00566 0.00578 0.00602 0.01127 Eigenvalues --- 0.01811 0.02815 0.03520 0.04185 0.05582 Eigenvalues --- 0.05974 0.09468 0.09488 0.09703 0.12138 Eigenvalues --- 0.14522 0.15995 0.16004 0.16102 0.20592 Eigenvalues --- 0.20937 0.22003 0.29175 0.29350 0.30558 Eigenvalues --- 0.31117 0.31300 0.31382 0.31415 0.31469 Eigenvalues --- 0.35791 0.37230 0.37232 0.37330 0.40999 Eigenvalues --- 0.64783 RFO step: Lambda=-4.18406087D-04 EMin= 1.92883712D-03 Quartic linear search produced a step of 0.02310. Iteration 1 RMS(Cart)= 0.03729092 RMS(Int)= 0.00079352 Iteration 2 RMS(Cart)= 0.00092246 RMS(Int)= 0.00017240 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00017240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87711 -0.00145 0.00008 -0.00313 -0.00325 2.87385 R2 2.12758 -0.00012 0.00004 -0.00048 -0.00045 2.12713 R3 2.12185 -0.00062 0.00009 0.00103 0.00112 2.12297 R4 2.80781 -0.00007 -0.00004 -0.00253 -0.00268 2.80514 R5 2.12191 -0.00066 0.00009 0.00091 0.00100 2.12291 R6 2.12752 -0.00008 0.00003 -0.00036 -0.00032 2.12720 R7 2.80801 -0.00014 -0.00002 -0.00293 -0.00301 2.80501 R8 2.08031 -0.00073 0.00003 -0.00223 -0.00220 2.07810 R9 2.53008 0.00599 -0.00016 0.00809 0.00806 2.53814 R10 2.74500 -0.00100 0.00004 -0.00412 -0.00388 2.74112 R11 2.07720 0.00039 0.00000 0.00078 0.00078 2.07798 R12 2.08029 -0.00073 0.00003 -0.00210 -0.00207 2.07822 R13 2.53001 0.00609 -0.00008 0.01056 0.01055 2.54056 R14 2.07714 0.00042 0.00000 0.00095 0.00096 2.07810 A1 1.90930 -0.00025 0.00006 -0.00002 0.00017 1.90947 A2 1.90520 -0.00033 -0.00009 -0.00540 -0.00522 1.89998 A3 1.97789 0.00073 0.00028 0.01217 0.01171 1.98960 A4 1.86771 0.00009 -0.00005 -0.00180 -0.00195 1.86575 A5 1.87934 -0.00008 -0.00011 0.00000 0.00006 1.87941 A6 1.92107 -0.00021 -0.00012 -0.00557 -0.00543 1.91564 A7 1.90508 -0.00026 -0.00010 -0.00512 -0.00497 1.90011 A8 1.90932 -0.00032 0.00007 -0.00026 -0.00010 1.90922 A9 1.97810 0.00072 0.00031 0.01189 0.01153 1.98963 A10 1.86769 0.00009 -0.00005 -0.00180 -0.00194 1.86575 A11 1.92125 -0.00029 -0.00012 -0.00616 -0.00605 1.91520 A12 1.87906 0.00002 -0.00012 0.00084 0.00088 1.87994 A13 2.13295 0.00040 -0.00003 -0.00108 -0.00127 2.13169 A14 2.04880 0.00031 0.00002 0.00095 0.00082 2.04962 A15 2.10141 -0.00071 0.00001 0.00035 0.00018 2.10159 A16 2.12537 0.00008 0.00025 0.00561 0.00551 2.13087 A17 2.02745 -0.00005 -0.00011 -0.00172 -0.00178 2.02567 A18 2.13018 -0.00004 -0.00005 -0.00432 -0.00432 2.12586 A19 2.04985 0.00020 0.00003 -0.00052 -0.00059 2.04926 A20 2.10116 -0.00071 0.00000 0.00088 0.00065 2.10181 A21 2.13213 0.00051 -0.00003 -0.00006 -0.00019 2.13194 A22 2.12516 0.00003 0.00022 0.00632 0.00606 2.13123 A23 2.02728 0.00000 -0.00012 -0.00168 -0.00169 2.02559 A24 2.13027 -0.00003 -0.00004 -0.00402 -0.00395 2.12632 D1 0.64771 -0.00021 -0.00203 -0.07931 -0.08133 0.56639 D2 2.68596 -0.00043 -0.00211 -0.08453 -0.08652 2.59944 D3 -1.50027 -0.00015 -0.00202 -0.07582 -0.07780 -1.57807 D4 -1.39061 0.00000 -0.00196 -0.07406 -0.07612 -1.46673 D5 0.64763 -0.00022 -0.00204 -0.07928 -0.08131 0.56632 D6 2.74459 0.00006 -0.00195 -0.07057 -0.07259 2.67199 D7 2.74488 0.00000 -0.00194 -0.07133 -0.07334 2.67154 D8 -1.50006 -0.00022 -0.00202 -0.07655 -0.07853 -1.57859 D9 0.59689 0.00006 -0.00193 -0.06784 -0.06981 0.52708 D10 -0.42997 0.00007 0.00152 0.05807 0.05966 -0.37031 D11 2.74401 0.00005 0.00038 0.03678 0.03719 2.78121 D12 1.68415 0.00017 0.00170 0.06574 0.06742 1.75157 D13 -1.42505 0.00015 0.00056 0.04445 0.04495 -1.38010 D14 -2.56889 0.00013 0.00152 0.06060 0.06224 -2.50665 D15 0.60509 0.00011 0.00038 0.03931 0.03976 0.64486 D16 -0.42474 -0.00008 0.00170 0.03851 0.04027 -0.38447 D17 2.73761 0.00026 0.00012 0.06136 0.06154 2.79915 D18 -2.56379 -0.00004 0.00170 0.04132 0.04311 -2.52068 D19 0.59856 0.00030 0.00012 0.06417 0.06438 0.66294 D20 1.68934 0.00000 0.00189 0.04629 0.04815 1.73749 D21 -1.43150 0.00033 0.00031 0.06914 0.06942 -1.36208 D22 -3.12319 0.00020 -0.00075 0.04178 0.04102 -3.08216 D23 -0.00357 -0.00016 0.00092 0.01763 0.01858 0.01501 D24 0.02615 0.00014 -0.00089 0.00725 0.00640 0.03255 D25 -3.13742 -0.00022 0.00078 -0.01691 -0.01605 3.12972 D26 0.18936 -0.00012 -0.00052 -0.02475 -0.02525 0.16411 D27 -2.94152 -0.00057 0.00021 -0.05619 -0.05597 -2.99749 D28 -2.95961 -0.00006 -0.00039 0.00815 0.00777 -2.95183 D29 0.19270 -0.00050 0.00034 -0.02330 -0.02295 0.16975 D30 0.03162 -0.00002 -0.00070 -0.01299 -0.01367 0.01795 D31 3.13891 0.00000 0.00050 0.00962 0.01015 -3.13413 D32 -3.09874 -0.00048 0.00006 -0.04595 -0.04588 3.13856 D33 0.00854 -0.00046 0.00126 -0.02334 -0.02206 -0.01352 Item Value Threshold Converged? Maximum Force 0.006094 0.000450 NO RMS Force 0.001084 0.000300 NO Maximum Displacement 0.134287 0.001800 NO RMS Displacement 0.037221 0.001200 NO Predicted change in Energy=-2.292951D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.995901 0.069196 -0.044780 2 6 0 -4.512699 0.020963 0.054037 3 1 0 -2.548472 -0.135811 0.967557 4 1 0 -2.683757 1.108522 -0.335395 5 1 0 -4.822252 0.384292 1.070984 6 1 0 -4.958902 0.730948 -0.696925 7 6 0 -4.431182 -2.267196 -0.885769 8 1 0 -4.880633 -3.243517 -1.118356 9 6 0 -5.091493 -1.322889 -0.195650 10 1 0 -6.110885 -1.487683 0.182304 11 6 0 -3.092641 -2.012167 -1.383084 12 1 0 -2.668929 -2.738423 -2.091929 13 6 0 -2.421587 -0.912448 -0.998731 14 1 0 -1.408816 -0.692853 -1.366663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520778 0.000000 3 H 1.125631 2.171931 0.000000 4 H 1.123428 2.163208 1.806751 0.000000 5 H 2.163278 1.123393 2.334797 2.659994 0.000000 6 H 2.171769 1.125664 3.054823 2.334428 1.806750 7 C 2.868104 2.474986 3.394439 3.840818 3.318465 8 H 3.959652 3.488081 4.409971 4.937564 4.237643 9 C 2.520351 1.484347 3.037953 3.424687 2.142737 10 H 3.489780 2.201514 3.890369 4.330531 2.440209 11 C 2.476386 2.866269 3.056524 3.317158 3.841487 12 H 3.490051 3.952072 4.018526 4.229021 4.938843 13 C 1.484414 2.520382 2.117912 2.143144 3.424682 14 H 2.201575 3.487407 2.656631 2.435967 4.330578 6 7 8 9 10 6 H 0.000000 7 C 3.050085 0.000000 8 H 3.997512 1.099684 0.000000 9 C 2.118278 1.343127 2.141182 0.000000 10 H 2.649987 2.137714 2.507626 1.099621 0.000000 11 C 3.387982 1.450536 2.187058 2.424977 3.440250 12 H 4.384809 2.186873 2.468724 3.386507 4.310864 13 C 3.038059 2.426227 3.390443 2.818120 3.916205 14 H 3.883152 3.441585 4.315212 3.915396 5.014031 11 12 13 14 11 C 0.000000 12 H 1.099746 0.000000 13 C 1.344404 2.142533 0.000000 14 H 2.139187 2.509631 1.099681 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.211611 0.715605 -0.166329 2 6 0 1.177265 -0.767043 0.170334 3 1 0 1.504260 0.847436 -1.245227 4 1 0 2.009405 1.209857 0.451189 5 1 0 1.958623 -1.296184 -0.439174 6 1 0 1.453089 -0.911123 1.252130 7 6 0 -1.284428 -0.694190 -0.075258 8 1 0 -2.269352 -1.171592 -0.181639 9 6 0 -0.145174 -1.405044 -0.047370 10 1 0 -0.143094 -2.500423 -0.143849 11 6 0 -1.253299 0.748770 0.069489 12 1 0 -2.213139 1.263035 0.223368 13 6 0 -0.083813 1.411124 0.037673 14 1 0 -0.032771 2.503658 0.151968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1485673 5.0447194 2.6697308 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 131.7894847275 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999892 -0.002046 0.000435 0.014519 Ang= -1.68 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) = 0.278452024078E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 0.000069575 -0.000401783 0.000170422 2 6 0.000556587 -0.000480440 0.001061369 3 1 0.000038485 0.000271264 0.000238249 4 1 0.000043751 -0.000509300 -0.000051345 5 1 0.000035909 -0.000161230 -0.000344922 6 1 -0.000153827 0.000122864 0.000052079 7 6 -0.000278036 0.000744721 -0.001646795 8 1 0.000316888 -0.000321465 0.001006093 9 6 0.000214143 0.000109763 -0.000187180 10 1 -0.000173774 0.000021419 0.000017665 11 6 0.000418147 0.001663572 0.000241281 12 1 0.000517170 -0.000300299 0.000867635 13 6 -0.001956631 -0.000298360 -0.001988983 14 1 0.000351615 -0.000460726 0.000564434 ------------------------------------------------------------------- Cartesian Forces: Max 0.001988983 RMS 0.000686062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001934500 RMS 0.000359273 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 Update second derivatives using D2CorX and points 9 10 DE= -1.57D-04 DEPred=-2.29D-04 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 3.16D-01 DXNew= 4.0363D+00 9.4899D-01 Trust test= 6.84D-01 RLast= 3.16D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00120 0.00566 0.00590 0.01107 0.01220 Eigenvalues --- 0.01991 0.02783 0.03468 0.04139 0.05564 Eigenvalues --- 0.05915 0.09583 0.09595 0.09821 0.12258 Eigenvalues --- 0.14504 0.15989 0.16002 0.16086 0.20791 Eigenvalues --- 0.21155 0.22004 0.29226 0.29377 0.30593 Eigenvalues --- 0.31061 0.31240 0.31384 0.31453 0.31471 Eigenvalues --- 0.35833 0.37197 0.37230 0.37239 0.39942 Eigenvalues --- 0.66107 RFO step: Lambda=-3.66490308D-04 EMin= 1.19619307D-03 Quartic linear search produced a step of -0.19531. Iteration 1 RMS(Cart)= 0.03750798 RMS(Int)= 0.00094988 Iteration 2 RMS(Cart)= 0.00107089 RMS(Int)= 0.00018432 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00018432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87385 -0.00034 0.00064 -0.00467 -0.00419 2.86967 R2 2.12713 0.00018 0.00009 -0.00039 -0.00031 2.12683 R3 2.12297 -0.00045 -0.00022 -0.00014 -0.00035 2.12262 R4 2.80514 -0.00025 0.00052 -0.00339 -0.00282 2.80232 R5 2.12291 -0.00037 -0.00019 -0.00010 -0.00030 2.12261 R6 2.12720 0.00010 0.00006 -0.00043 -0.00037 2.12683 R7 2.80501 -0.00034 0.00059 -0.00311 -0.00268 2.80233 R8 2.07810 -0.00006 0.00043 -0.00263 -0.00220 2.07590 R9 2.53814 -0.00014 -0.00157 0.01153 0.00992 2.54806 R10 2.74112 -0.00025 0.00076 -0.00439 -0.00350 2.73762 R11 2.07798 0.00016 -0.00015 0.00129 0.00114 2.07912 R12 2.07822 -0.00016 0.00041 -0.00270 -0.00230 2.07592 R13 2.54056 -0.00193 -0.00206 0.00886 0.00698 2.54753 R14 2.07810 0.00004 -0.00019 0.00125 0.00106 2.07916 A1 1.90947 -0.00013 -0.00003 -0.00085 -0.00090 1.90858 A2 1.89998 0.00021 0.00102 -0.00402 -0.00291 1.89707 A3 1.98960 0.00002 -0.00229 0.01129 0.00884 1.99844 A4 1.86575 -0.00006 0.00038 -0.00254 -0.00218 1.86357 A5 1.87941 0.00014 -0.00001 0.00253 0.00257 1.88198 A6 1.91564 -0.00019 0.00106 -0.00716 -0.00606 1.90959 A7 1.90011 0.00013 0.00097 -0.00466 -0.00354 1.89657 A8 1.90922 0.00010 0.00002 -0.00018 -0.00010 1.90912 A9 1.98963 -0.00018 -0.00225 0.01167 0.00900 1.99863 A10 1.86575 -0.00008 0.00038 -0.00254 -0.00222 1.86354 A11 1.91520 0.00008 0.00118 -0.00669 -0.00538 1.90982 A12 1.87994 -0.00003 -0.00017 0.00165 0.00160 1.88153 A13 2.13169 -0.00013 0.00025 -0.00150 -0.00162 2.13006 A14 2.04962 0.00014 -0.00016 0.00152 0.00099 2.05061 A15 2.10159 0.00001 -0.00003 0.00101 0.00065 2.10223 A16 2.13087 -0.00014 -0.00108 0.00608 0.00474 2.13562 A17 2.02567 0.00005 0.00035 -0.00157 -0.00109 2.02457 A18 2.12586 0.00010 0.00084 -0.00430 -0.00333 2.12253 A19 2.04926 0.00016 0.00012 0.00048 0.00018 2.04943 A20 2.10181 0.00013 -0.00013 0.00055 0.00038 2.10219 A21 2.13194 -0.00028 0.00004 -0.00030 -0.00068 2.13126 A22 2.13123 0.00020 -0.00118 0.00487 0.00326 2.13449 A23 2.02559 -0.00003 0.00033 -0.00102 -0.00139 2.02421 A24 2.12632 -0.00017 0.00077 -0.00438 -0.00429 2.12203 D1 0.56639 -0.00012 0.01588 -0.08630 -0.07042 0.49597 D2 2.59944 -0.00009 0.01690 -0.09207 -0.07511 2.52432 D3 -1.57807 -0.00018 0.01520 -0.08223 -0.06701 -1.64509 D4 -1.46673 -0.00008 0.01487 -0.08052 -0.06568 -1.53241 D5 0.56632 -0.00006 0.01588 -0.08629 -0.07038 0.49594 D6 2.67199 -0.00015 0.01418 -0.07645 -0.06228 2.60972 D7 2.67154 -0.00001 0.01432 -0.07606 -0.06176 2.60978 D8 -1.57859 0.00002 0.01534 -0.08183 -0.06645 -1.64505 D9 0.52708 -0.00008 0.01363 -0.07199 -0.05835 0.46873 D10 -0.37031 -0.00024 -0.01165 0.03324 0.02161 -0.34870 D11 2.78121 0.00047 -0.00726 0.09325 0.08605 2.86725 D12 1.75157 -0.00029 -0.01317 0.04130 0.02813 1.77970 D13 -1.38010 0.00043 -0.00878 0.10130 0.09257 -1.28754 D14 -2.50665 -0.00039 -0.01215 0.03589 0.02376 -2.48290 D15 0.64486 0.00033 -0.00777 0.09590 0.08820 0.73305 D16 -0.38447 0.00020 -0.00786 0.06071 0.05289 -0.33158 D17 2.79915 -0.00004 -0.01202 0.05524 0.04326 2.84241 D18 -2.52068 0.00010 -0.00842 0.06358 0.05523 -2.46545 D19 0.66294 -0.00013 -0.01257 0.05811 0.04560 0.70854 D20 1.73749 0.00018 -0.00940 0.06923 0.05982 1.79731 D21 -1.36208 -0.00005 -0.01356 0.06376 0.05019 -1.31189 D22 -3.08216 -0.00082 -0.00801 -0.05128 -0.05921 -3.14137 D23 0.01501 -0.00057 -0.00363 -0.04541 -0.04897 -0.03397 D24 0.03255 0.00000 -0.00125 -0.00489 -0.00611 0.02644 D25 3.12972 0.00025 0.00313 0.00098 0.00413 3.13384 D26 0.16411 0.00001 0.00493 -0.03693 -0.03193 0.13219 D27 -2.99749 0.00056 0.01093 0.00303 0.01403 -2.98346 D28 -2.95183 -0.00076 -0.00152 -0.08115 -0.08262 -3.03446 D29 0.16975 -0.00022 0.00448 -0.04119 -0.03667 0.13308 D30 0.01795 0.00034 0.00267 0.02357 0.02627 0.04422 D31 -3.13413 -0.00042 -0.00198 -0.03986 -0.04172 3.10734 D32 3.13856 0.00092 0.00896 0.06547 0.07444 -3.07018 D33 -0.01352 0.00016 0.00431 0.00205 0.00645 -0.00707 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.125812 0.001800 NO RMS Displacement 0.037423 0.001200 NO Predicted change in Energy=-2.198173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.000368 0.078792 -0.063920 2 6 0 -4.511565 0.016351 0.071794 3 1 0 -2.527958 -0.096448 0.942460 4 1 0 -2.710036 1.116159 -0.382115 5 1 0 -4.792335 0.331352 1.112755 6 1 0 -4.980731 0.760371 -0.630348 7 6 0 -4.440794 -2.259075 -0.915731 8 1 0 -4.882442 -3.242524 -1.126742 9 6 0 -5.100811 -1.313516 -0.216864 10 1 0 -6.126519 -1.475740 0.146596 11 6 0 -3.094066 -2.015013 -1.390540 12 1 0 -2.641409 -2.775548 -2.041276 13 6 0 -2.426845 -0.906308 -1.012451 14 1 0 -1.392268 -0.717918 -1.336020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518563 0.000000 3 H 1.125469 2.169212 0.000000 4 H 1.123241 2.158962 1.805011 0.000000 5 H 2.158587 1.123235 2.310717 2.680770 0.000000 6 H 2.169615 1.125471 3.037097 2.311766 1.804982 7 C 2.875071 2.481488 3.433478 3.830467 3.308874 8 H 3.962692 3.492034 4.441057 4.926655 4.218536 9 C 2.524634 1.482930 3.073249 3.412687 2.137436 10 H 3.497671 2.200002 3.935160 4.320860 2.445218 11 C 2.480468 2.876486 3.073152 3.311894 3.828321 12 H 3.490852 3.969541 4.011624 4.231183 4.922115 13 C 1.482923 2.524469 2.118437 2.137263 3.412308 14 H 2.199766 3.500158 2.620590 2.451588 4.319482 6 7 8 9 10 6 H 0.000000 7 C 3.080589 0.000000 8 H 4.034753 1.098521 0.000000 9 C 2.118111 1.348377 2.143976 0.000000 10 H 2.629955 2.140986 2.508115 1.100225 0.000000 11 C 3.440953 1.448685 2.185100 2.428301 3.442293 12 H 4.468318 2.184350 2.465090 3.393328 4.315354 13 C 3.073460 2.428029 3.391301 2.819374 3.918575 14 H 3.944664 3.441703 4.312627 3.919253 5.018523 11 12 13 14 11 C 0.000000 12 H 1.098530 0.000000 13 C 1.348095 2.144429 0.000000 14 H 2.140454 2.508302 1.100245 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.186488 0.761593 -0.148189 2 6 0 1.209103 -0.728469 0.143764 3 1 0 1.500097 0.937499 -1.214673 4 1 0 1.950120 1.267461 0.501914 5 1 0 1.978705 -1.212405 -0.515915 6 1 0 1.540470 -0.895960 1.206227 7 6 0 -1.264092 -0.739298 -0.058651 8 1 0 -2.227284 -1.250142 -0.192990 9 6 0 -0.095007 -1.410794 -0.037379 10 1 0 -0.058006 -2.507090 -0.122607 11 6 0 -1.284119 0.703952 0.065117 12 1 0 -2.265340 1.191295 0.145548 13 6 0 -0.133966 1.406983 0.049131 14 1 0 -0.129213 2.505547 0.109739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1492567 5.0286956 2.6567683 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 131.7149568291 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999838 -0.001786 -0.000642 -0.017879 Ang= -2.06 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) = 0.279062322805E-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 0.000397717 0.001042251 -0.001930683 2 6 -0.001132170 -0.000344501 0.000226772 3 1 0.000434957 -0.000250824 0.000130021 4 1 0.000353974 0.000231887 0.000089174 5 1 -0.000475870 0.000035491 0.000130709 6 1 -0.000269635 0.000203486 -0.000225079 7 6 -0.002647633 0.005531717 0.004939356 8 1 -0.000879723 -0.000046662 -0.000892503 9 6 0.003277327 -0.005295772 -0.003904997 10 1 0.000322549 -0.000021738 -0.000019218 11 6 0.003197688 0.005411591 0.003391602 12 1 0.000147141 0.000435280 -0.001385485 13 6 -0.002066825 -0.007476898 0.000286969 14 1 -0.000659497 0.000544692 -0.000836637 ------------------------------------------------------------------- Cartesian Forces: Max 0.007476898 RMS 0.002389676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007281178 RMS 0.001274365 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 11 10 DE= 6.10D-05 DEPred=-2.20D-04 R=-2.78D-01 Trust test=-2.78D-01 RLast= 3.24D-01 DXMaxT set to 1.20D+00 ITU= -1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56793. Iteration 1 RMS(Cart)= 0.02118225 RMS(Int)= 0.00030501 Iteration 2 RMS(Cart)= 0.00034661 RMS(Int)= 0.00004943 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004943 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86967 0.00127 0.00238 0.00000 0.00242 2.87209 R2 2.12683 0.00034 0.00017 0.00000 0.00017 2.12700 R3 2.12262 0.00028 0.00020 0.00000 0.00020 2.12282 R4 2.80232 -0.00029 0.00160 0.00000 0.00159 2.80391 R5 2.12261 0.00025 0.00017 0.00000 0.00017 2.12278 R6 2.12683 0.00039 0.00021 0.00000 0.00021 2.12704 R7 2.80233 -0.00025 0.00152 0.00000 0.00156 2.80389 R8 2.07590 0.00057 0.00125 0.00000 0.00125 2.07715 R9 2.54806 -0.00728 -0.00563 0.00000 -0.00563 2.54243 R10 2.73762 0.00046 0.00199 0.00000 0.00195 2.73956 R11 2.07912 -0.00030 -0.00065 0.00000 -0.00065 2.07848 R12 2.07592 0.00058 0.00131 0.00000 0.00131 2.07723 R13 2.54753 -0.00690 -0.00396 0.00000 -0.00401 2.54352 R14 2.07916 -0.00028 -0.00060 0.00000 -0.00060 2.07856 A1 1.90858 0.00051 0.00051 0.00000 0.00051 1.90908 A2 1.89707 0.00040 0.00165 0.00000 0.00162 1.89869 A3 1.99844 -0.00084 -0.00502 0.00000 -0.00494 1.99349 A4 1.86357 -0.00020 0.00124 0.00000 0.00125 1.86482 A5 1.88198 -0.00023 -0.00146 0.00000 -0.00148 1.88050 A6 1.90959 0.00039 0.00344 0.00000 0.00342 1.91300 A7 1.89657 0.00060 0.00201 0.00000 0.00196 1.89853 A8 1.90912 0.00024 0.00006 0.00000 0.00004 1.90916 A9 1.99863 -0.00081 -0.00511 0.00000 -0.00498 1.99365 A10 1.86354 -0.00021 0.00126 0.00000 0.00128 1.86481 A11 1.90982 0.00016 0.00306 0.00000 0.00302 1.91284 A12 1.88153 0.00004 -0.00091 0.00000 -0.00094 1.88059 A13 2.13006 -0.00071 0.00092 0.00000 0.00102 2.13108 A14 2.05061 -0.00012 -0.00056 0.00000 -0.00046 2.05014 A15 2.10223 0.00084 -0.00037 0.00000 -0.00028 2.10195 A16 2.13562 0.00008 -0.00269 0.00000 -0.00262 2.13300 A17 2.02457 -0.00002 0.00062 0.00000 0.00059 2.02516 A18 2.12253 -0.00006 0.00189 0.00000 0.00186 2.12438 A19 2.04943 0.00008 -0.00010 0.00000 0.00001 2.04944 A20 2.10219 0.00074 -0.00022 0.00000 -0.00020 2.10199 A21 2.13126 -0.00081 0.00039 0.00000 0.00049 2.13175 A22 2.13449 0.00007 -0.00185 0.00000 -0.00172 2.13276 A23 2.02421 0.00001 0.00079 0.00000 0.00095 2.02516 A24 2.12203 -0.00003 0.00244 0.00000 0.00260 2.12463 D1 0.49597 0.00010 0.03999 0.00000 0.03999 0.53596 D2 2.52432 0.00032 0.04266 0.00000 0.04264 2.56696 D3 -1.64509 0.00000 0.03806 0.00000 0.03805 -1.60704 D4 -1.53241 -0.00016 0.03730 0.00000 0.03732 -1.49510 D5 0.49594 0.00007 0.03997 0.00000 0.03996 0.53590 D6 2.60972 -0.00026 0.03537 0.00000 0.03537 2.64509 D7 2.60978 -0.00039 0.03507 0.00000 0.03508 2.64487 D8 -1.64505 -0.00017 0.03774 0.00000 0.03773 -1.60732 D9 0.46873 -0.00049 0.03314 0.00000 0.03314 0.50187 D10 -0.34870 0.00047 -0.01227 0.00000 -0.01228 -0.36098 D11 2.86725 -0.00040 -0.04887 0.00000 -0.04889 2.81837 D12 1.77970 0.00040 -0.01597 0.00000 -0.01597 1.76373 D13 -1.28754 -0.00047 -0.05257 0.00000 -0.05258 -1.34012 D14 -2.48290 0.00024 -0.01349 0.00000 -0.01350 -2.49640 D15 0.73305 -0.00063 -0.05009 0.00000 -0.05011 0.68294 D16 -0.33158 0.00001 -0.03004 0.00000 -0.03005 -0.36163 D17 2.84241 0.00032 -0.02457 0.00000 -0.02458 2.81783 D18 -2.46545 -0.00033 -0.03137 0.00000 -0.03139 -2.49683 D19 0.70854 -0.00002 -0.02590 0.00000 -0.02591 0.68263 D20 1.79731 -0.00019 -0.03398 0.00000 -0.03397 1.76334 D21 -1.31189 0.00012 -0.02851 0.00000 -0.02850 -1.34039 D22 -3.14137 0.00099 0.03363 0.00000 0.03361 -3.10776 D23 -0.03397 0.00066 0.02781 0.00000 0.02780 -0.00617 D24 0.02644 0.00026 0.00347 0.00000 0.00346 0.02990 D25 3.13384 -0.00007 -0.00234 0.00000 -0.00235 3.13149 D26 0.13219 0.00025 0.01813 0.00000 0.01811 0.15030 D27 -2.98346 -0.00052 -0.00797 0.00000 -0.00799 -2.99145 D28 -3.03446 0.00094 0.04692 0.00000 0.04692 -2.98754 D29 0.13308 0.00017 0.02082 0.00000 0.02081 0.15389 D30 0.04422 -0.00019 -0.01492 0.00000 -0.01493 0.02929 D31 3.10734 0.00073 0.02370 0.00000 0.02367 3.13100 D32 -3.07018 -0.00102 -0.04228 0.00000 -0.04228 -3.11246 D33 -0.00707 -0.00009 -0.00366 0.00000 -0.00368 -0.01075 Item Value Threshold Converged? Maximum Force 0.007281 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.071751 0.001800 NO RMS Displacement 0.021222 0.001200 NO Predicted change in Energy=-8.426615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.997804 0.073385 -0.053037 2 6 0 -4.512330 0.019093 0.061837 3 1 0 -2.539464 -0.118803 0.956853 4 1 0 -2.694945 1.111934 -0.355691 5 1 0 -4.809529 0.361657 1.089544 6 1 0 -4.968638 0.744068 -0.668317 7 6 0 -4.435387 -2.263725 -0.898710 8 1 0 -4.881437 -3.243202 -1.122013 9 6 0 -5.095615 -1.318893 -0.204820 10 1 0 -6.117763 -1.482686 0.166834 11 6 0 -3.093264 -2.013442 -1.386293 12 1 0 -2.656668 -2.754854 -2.070383 13 6 0 -2.423922 -0.909834 -1.004615 14 1 0 -1.401383 -0.703764 -1.353588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519846 0.000000 3 H 1.125561 2.170775 0.000000 4 H 1.123347 2.161370 1.806006 0.000000 5 H 2.161235 1.123325 2.324144 2.668912 0.000000 6 H 2.170846 1.125581 3.047394 2.324380 1.805998 7 C 2.871217 2.477867 3.411499 3.836546 3.314478 8 H 3.961127 3.490030 4.423617 4.933073 4.229795 9 C 2.522357 1.483756 3.053458 3.419781 2.140437 10 H 3.493399 2.200858 3.910054 4.326750 2.442226 11 C 2.478211 2.870893 3.063770 3.314932 3.836200 12 H 3.490701 3.960381 4.015801 4.230092 4.932807 13 C 1.483766 2.522235 2.118121 2.140584 3.419548 14 H 2.200899 3.493414 2.641126 2.442511 4.326601 6 7 8 9 10 6 H 0.000000 7 C 3.063373 0.000000 8 H 4.013946 1.099182 0.000000 9 C 2.118197 1.345396 2.142447 0.000000 10 H 2.641287 2.139110 2.507797 1.099882 0.000000 11 C 3.411214 1.449715 2.186256 2.426455 3.441148 12 H 4.421928 2.185833 2.467283 3.389803 4.313087 13 C 3.053534 2.426979 3.390836 2.818677 3.917258 14 H 3.910387 3.441740 4.314296 3.917321 5.016238 11 12 13 14 11 C 0.000000 12 H 1.099220 0.000000 13 C 1.345975 2.143392 0.000000 14 H 2.139810 2.509284 1.099925 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.199696 0.737812 -0.158479 2 6 0 1.192656 -0.748526 0.158824 3 1 0 1.501493 0.889122 -1.232217 4 1 0 1.981844 1.238896 0.473239 5 1 0 1.970366 -1.256761 -0.472621 6 1 0 1.492615 -0.902749 1.232682 7 6 0 -1.274587 -0.716025 -0.068080 8 1 0 -2.249482 -1.209727 -0.186556 9 6 0 -0.121062 -1.408012 -0.043059 10 1 0 -0.102051 -2.503904 -0.134701 11 6 0 -1.268159 0.727313 0.067603 12 1 0 -2.238729 1.228659 0.189793 13 6 0 -0.108041 1.409333 0.042622 14 1 0 -0.079077 2.505090 0.133798 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1487558 5.0376132 2.6638238 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 131.7554164175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Lowest energy guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000782 -0.000274 -0.008620 Ang= -0.99 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001004 0.000370 0.009259 Ang= 1.07 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) = 0.277600840595E-01 A.U. after 8 cycles NFock= 7 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 0.000188258 0.000190343 -0.000728131 2 6 -0.000169368 -0.000441076 0.000672773 3 1 0.000209729 0.000042310 0.000190391 4 1 0.000177090 -0.000190875 0.000016824 5 1 -0.000186580 -0.000065533 -0.000146758 6 1 -0.000202668 0.000153202 -0.000071081 7 6 -0.001326960 0.002836247 0.001219992 8 1 -0.000197606 -0.000185345 0.000184732 9 6 0.001585450 -0.002237037 -0.001788642 10 1 0.000040071 0.000006141 0.000000037 11 6 0.001647844 0.003252653 0.001591784 12 1 0.000331294 0.000048547 -0.000088769 13 6 -0.001982149 -0.003380988 -0.001032004 14 1 -0.000114406 -0.000028590 -0.000021148 ------------------------------------------------------------------- Cartesian Forces: Max 0.003380988 RMS 0.001155383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089352 RMS 0.000646003 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 Update second derivatives using D2CorX and points 9 11 10 12 ITU= 0 -1 1 1 1 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00567 0.00587 0.01118 0.01712 Eigenvalues --- 0.02752 0.02812 0.03451 0.04132 0.05559 Eigenvalues --- 0.05904 0.09625 0.09660 0.09841 0.12346 Eigenvalues --- 0.14599 0.15989 0.16005 0.16062 0.20856 Eigenvalues --- 0.21224 0.22004 0.29334 0.29415 0.30614 Eigenvalues --- 0.31163 0.31242 0.31385 0.31456 0.31476 Eigenvalues --- 0.35881 0.37230 0.37234 0.37283 0.41054 Eigenvalues --- 0.78268 RFO step: Lambda=-6.70072209D-05 EMin= 1.33807109D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.01506852 RMS(Int)= 0.00011452 Iteration 2 RMS(Cart)= 0.00013734 RMS(Int)= 0.00003243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87209 0.00033 0.00000 0.00050 0.00047 2.87256 R2 2.12700 0.00025 0.00000 0.00070 0.00071 2.12771 R3 2.12282 -0.00013 0.00000 -0.00032 -0.00032 2.12250 R4 2.80391 -0.00028 0.00000 -0.00072 -0.00073 2.80318 R5 2.12278 -0.00010 0.00000 -0.00025 -0.00025 2.12252 R6 2.12704 0.00023 0.00000 0.00065 0.00065 2.12769 R7 2.80389 -0.00033 0.00000 -0.00083 -0.00084 2.80305 R8 2.07715 0.00021 0.00000 0.00077 0.00077 2.07793 R9 2.54243 -0.00327 0.00000 -0.00354 -0.00352 2.53891 R10 2.73956 0.00006 0.00000 0.00001 0.00003 2.73960 R11 2.07848 -0.00004 0.00000 0.00055 0.00055 2.07903 R12 2.07723 0.00015 0.00000 0.00064 0.00064 2.07787 R13 2.54352 -0.00409 0.00000 -0.00578 -0.00577 2.53776 R14 2.07856 -0.00011 0.00000 0.00041 0.00041 2.07896 A1 1.90908 0.00014 0.00000 0.00028 0.00031 1.90939 A2 1.89869 0.00028 0.00000 0.00093 0.00098 1.89967 A3 1.99349 -0.00034 0.00000 0.00351 0.00338 1.99688 A4 1.86482 -0.00012 0.00000 -0.00166 -0.00168 1.86314 A5 1.88050 -0.00002 0.00000 -0.00103 -0.00099 1.87951 A6 1.91300 0.00006 0.00000 -0.00238 -0.00235 1.91066 A7 1.89853 0.00033 0.00000 0.00121 0.00126 1.89979 A8 1.90916 0.00016 0.00000 0.00023 0.00025 1.90941 A9 1.99365 -0.00046 0.00000 0.00304 0.00291 1.99657 A10 1.86481 -0.00014 0.00000 -0.00161 -0.00163 1.86318 A11 1.91284 0.00011 0.00000 -0.00209 -0.00206 1.91078 A12 1.88059 0.00000 0.00000 -0.00110 -0.00106 1.87953 A13 2.13108 -0.00040 0.00000 -0.00099 -0.00098 2.13011 A14 2.05014 0.00003 0.00000 0.00020 0.00022 2.05036 A15 2.10195 0.00037 0.00000 0.00081 0.00076 2.10272 A16 2.13300 -0.00005 0.00000 0.00278 0.00271 2.13571 A17 2.02516 0.00002 0.00000 -0.00271 -0.00268 2.02248 A18 2.12438 0.00003 0.00000 -0.00012 -0.00009 2.12430 A19 2.04944 0.00012 0.00000 0.00084 0.00086 2.05030 A20 2.10199 0.00040 0.00000 0.00083 0.00079 2.10278 A21 2.13175 -0.00052 0.00000 -0.00166 -0.00164 2.13011 A22 2.13276 0.00012 0.00000 0.00331 0.00323 2.13599 A23 2.02516 -0.00002 0.00000 -0.00268 -0.00264 2.02251 A24 2.12463 -0.00010 0.00000 -0.00056 -0.00052 2.12411 D1 0.53596 -0.00002 0.00000 -0.03278 -0.03277 0.50319 D2 2.56696 0.00009 0.00000 -0.03390 -0.03388 2.53308 D3 -1.60704 -0.00010 0.00000 -0.03309 -0.03307 -1.64011 D4 -1.49510 -0.00011 0.00000 -0.03147 -0.03148 -1.52658 D5 0.53590 0.00000 0.00000 -0.03259 -0.03259 0.50332 D6 2.64509 -0.00019 0.00000 -0.03178 -0.03178 2.61331 D7 2.64487 -0.00017 0.00000 -0.03152 -0.03153 2.61334 D8 -1.60732 -0.00006 0.00000 -0.03265 -0.03263 -1.63995 D9 0.50187 -0.00025 0.00000 -0.03183 -0.03183 0.47004 D10 -0.36098 0.00006 0.00000 0.02189 0.02191 -0.33907 D11 2.81837 0.00010 0.00000 0.01984 0.01985 2.83822 D12 1.76373 0.00001 0.00000 0.02380 0.02380 1.78752 D13 -1.34012 0.00004 0.00000 0.02175 0.02174 -1.31838 D14 -2.49640 -0.00011 0.00000 0.02000 0.02003 -2.47637 D15 0.68294 -0.00008 0.00000 0.01795 0.01797 0.70091 D16 -0.36163 0.00011 0.00000 0.02070 0.02072 -0.34091 D17 2.81783 0.00012 0.00000 0.02230 0.02231 2.84013 D18 -2.49683 -0.00009 0.00000 0.01856 0.01858 -2.47825 D19 0.68263 -0.00008 0.00000 0.02016 0.02017 0.70280 D20 1.76334 0.00002 0.00000 0.02218 0.02218 1.78552 D21 -1.34039 0.00002 0.00000 0.02378 0.02377 -1.31662 D22 -3.10776 -0.00003 0.00000 -0.00392 -0.00393 -3.11169 D23 -0.00617 -0.00004 0.00000 -0.00566 -0.00566 -0.01183 D24 0.02990 0.00012 0.00000 0.00259 0.00259 0.03249 D25 3.13149 0.00011 0.00000 0.00085 0.00086 3.13235 D26 0.15030 0.00012 0.00000 -0.00881 -0.00880 0.14150 D27 -2.99145 0.00010 0.00000 -0.00825 -0.00826 -2.99971 D28 -2.98754 -0.00002 0.00000 -0.01502 -0.01503 -3.00257 D29 0.15389 -0.00004 0.00000 -0.01446 -0.01448 0.13942 D30 0.02929 0.00011 0.00000 0.00117 0.00117 0.03046 D31 3.13100 0.00008 0.00000 0.00329 0.00331 3.13431 D32 -3.11246 0.00009 0.00000 0.00175 0.00174 -3.11072 D33 -0.01075 0.00006 0.00000 0.00388 0.00388 -0.00687 Item Value Threshold Converged? Maximum Force 0.004089 0.000450 NO RMS Force 0.000646 0.000300 NO Maximum Displacement 0.049596 0.001800 NO RMS Displacement 0.015066 0.001200 NO Predicted change in Energy=-3.395257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.998530 0.077451 -0.060290 2 6 0 -4.511764 0.015689 0.070075 3 1 0 -2.528914 -0.094797 0.948431 4 1 0 -2.704083 1.112522 -0.381936 5 1 0 -4.800341 0.340691 1.105766 6 1 0 -4.978917 0.751330 -0.642884 7 6 0 -4.438354 -2.260510 -0.905917 8 1 0 -4.887904 -3.237540 -1.134864 9 6 0 -5.096949 -1.318040 -0.210875 10 1 0 -6.123095 -1.478327 0.152054 11 6 0 -3.090689 -2.016409 -1.381250 12 1 0 -2.647896 -2.762897 -2.056323 13 6 0 -2.423172 -0.915030 -1.000690 14 1 0 -1.397541 -0.713198 -1.343698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520095 0.000000 3 H 1.125934 2.171500 0.000000 4 H 1.123177 2.162191 1.805043 0.000000 5 H 2.162292 1.123191 2.318142 2.683892 0.000000 6 H 2.171511 1.125926 3.041501 2.318064 1.805073 7 C 2.873019 2.477707 3.431455 3.828785 3.308194 8 H 3.964040 3.489535 4.447672 4.925344 4.222775 9 C 2.524567 1.483310 3.071664 3.415070 2.138436 10 H 3.496920 2.198907 3.932749 4.322880 2.442964 11 C 2.477434 2.873190 3.071742 3.307310 3.829370 12 H 3.489222 3.964355 4.020133 4.222038 4.925859 13 C 1.483377 2.524875 2.117319 2.138395 3.415395 14 H 2.198960 3.496915 2.629882 2.442394 4.323147 6 7 8 9 10 6 H 0.000000 7 C 3.071249 0.000000 8 H 4.020126 1.099591 0.000000 9 C 2.117276 1.343533 2.140545 0.000000 10 H 2.629152 2.137631 2.505332 1.100175 0.000000 11 C 3.430884 1.449733 2.186743 2.425402 3.440354 12 H 4.447613 2.186679 2.468199 3.389860 4.313242 13 C 3.071907 2.424924 3.389242 2.816969 3.916064 14 H 3.932204 3.439821 4.312603 3.915960 5.015332 11 12 13 14 11 C 0.000000 12 H 1.099561 0.000000 13 C 1.342922 2.139971 0.000000 14 H 2.136941 2.504494 1.100140 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.194449 0.749744 -0.148025 2 6 0 1.199997 -0.741213 0.148127 3 1 0 1.512374 0.920372 -1.214579 4 1 0 1.960420 1.251619 0.502311 5 1 0 1.970145 -1.237400 -0.501664 6 1 0 1.518380 -0.909449 1.214916 7 6 0 -1.268716 -0.726638 -0.062288 8 1 0 -2.240013 -1.229477 -0.175579 9 6 0 -0.111176 -1.408363 -0.041464 10 1 0 -0.084222 -2.504940 -0.126173 11 6 0 -1.273785 0.717675 0.062852 12 1 0 -2.248706 1.213747 0.174548 13 6 0 -0.121726 1.407390 0.040639 14 1 0 -0.102638 2.503956 0.127166 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1504803 5.0401793 2.6610253 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 131.7606940801 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.000871 -0.000002 -0.004069 Ang= -0.48 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) = 0.277193652107E-01 A.U. after 10 cycles NFock= 9 Conv=0.52D-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 0.000112260 0.000258017 -0.000171861 2 6 -0.000040140 -0.000062710 0.000334732 3 1 0.000022133 0.000025240 0.000069865 4 1 0.000081870 0.000055846 -0.000014674 5 1 -0.000071366 0.000015600 0.000041270 6 1 -0.000027366 0.000079383 -0.000019133 7 6 -0.000298308 0.000577254 0.000552436 8 1 -0.000090254 0.000001393 -0.000010994 9 6 0.000137982 -0.000684431 -0.000811243 10 1 0.000076425 -0.000071442 0.000056272 11 6 -0.000076750 0.000020382 0.000184706 12 1 0.000053311 -0.000007049 -0.000102757 13 6 0.000096292 -0.000194161 -0.000128220 14 1 0.000023910 -0.000013321 0.000019601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000811243 RMS 0.000232512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000841655 RMS 0.000123262 Search for a local minimum. Step number 13 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 11 10 12 13 DE= -4.07D-05 DEPred=-3.40D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.0182D+00 3.7491D-01 Trust test= 1.20D+00 RLast= 1.25D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00091 0.00577 0.00611 0.01117 0.01729 Eigenvalues --- 0.02777 0.02834 0.03433 0.04022 0.05551 Eigenvalues --- 0.05888 0.09660 0.09700 0.09841 0.12376 Eigenvalues --- 0.14615 0.15993 0.16002 0.16046 0.20926 Eigenvalues --- 0.21324 0.22011 0.29368 0.29630 0.30597 Eigenvalues --- 0.31134 0.31366 0.31386 0.31469 0.33270 Eigenvalues --- 0.35978 0.37230 0.37262 0.37292 0.40774 Eigenvalues --- 0.77648 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-2.34143001D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.28175 -0.28175 Iteration 1 RMS(Cart)= 0.01398372 RMS(Int)= 0.00010348 Iteration 2 RMS(Cart)= 0.00012088 RMS(Int)= 0.00003740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87256 0.00028 0.00013 0.00072 0.00082 2.87338 R2 2.12771 0.00007 0.00020 0.00022 0.00042 2.12813 R3 2.12250 0.00008 -0.00009 0.00056 0.00047 2.12297 R4 2.80318 0.00015 -0.00021 0.00017 -0.00005 2.80313 R5 2.12252 0.00006 -0.00007 0.00049 0.00042 2.12294 R6 2.12769 0.00008 0.00018 0.00026 0.00044 2.12813 R7 2.80305 0.00026 -0.00024 0.00063 0.00037 2.80342 R8 2.07793 0.00004 0.00022 0.00001 0.00022 2.07815 R9 2.53891 -0.00084 -0.00099 -0.00179 -0.00277 2.53614 R10 2.73960 0.00005 0.00001 -0.00045 -0.00041 2.73919 R11 2.07903 -0.00004 0.00016 0.00007 0.00023 2.07926 R12 2.07787 0.00009 0.00018 0.00019 0.00037 2.07824 R13 2.53776 -0.00001 -0.00163 0.00175 0.00015 2.53791 R14 2.07896 0.00001 0.00011 0.00028 0.00039 2.07936 A1 1.90939 0.00000 0.00009 -0.00063 -0.00051 1.90887 A2 1.89967 0.00011 0.00028 0.00047 0.00080 1.90047 A3 1.99688 -0.00014 0.00095 0.00181 0.00262 1.99950 A4 1.86314 -0.00004 -0.00047 -0.00074 -0.00124 1.86190 A5 1.87951 0.00002 -0.00028 -0.00025 -0.00048 1.87903 A6 1.91066 0.00005 -0.00066 -0.00085 -0.00147 1.90918 A7 1.89979 0.00006 0.00035 0.00012 0.00053 1.90032 A8 1.90941 -0.00002 0.00007 -0.00076 -0.00066 1.90875 A9 1.99657 -0.00001 0.00082 0.00283 0.00349 2.00006 A10 1.86318 -0.00002 -0.00046 -0.00093 -0.00141 1.86177 A11 1.91078 0.00001 -0.00058 -0.00109 -0.00163 1.90914 A12 1.87953 -0.00002 -0.00030 -0.00042 -0.00067 1.87887 A13 2.13011 -0.00013 -0.00027 -0.00086 -0.00111 2.12899 A14 2.05036 0.00002 0.00006 0.00031 0.00038 2.05074 A15 2.10272 0.00011 0.00021 0.00056 0.00073 2.10345 A16 2.13571 0.00007 0.00076 0.00216 0.00281 2.13852 A17 2.02248 0.00001 -0.00075 -0.00070 -0.00142 2.02106 A18 2.12430 -0.00008 -0.00002 -0.00107 -0.00107 2.12323 A19 2.05030 0.00001 0.00024 0.00012 0.00038 2.05067 A20 2.10278 0.00008 0.00022 0.00033 0.00051 2.10329 A21 2.13011 -0.00009 -0.00046 -0.00045 -0.00090 2.12921 A22 2.13599 -0.00008 0.00091 0.00100 0.00183 2.13783 A23 2.02251 0.00004 -0.00075 -0.00082 -0.00154 2.02098 A24 2.12411 0.00004 -0.00015 -0.00046 -0.00058 2.12353 D1 0.50319 0.00001 -0.00923 -0.02083 -0.03006 0.47313 D2 2.53308 0.00000 -0.00955 -0.02230 -0.03181 2.50127 D3 -1.64011 -0.00004 -0.00932 -0.02148 -0.03078 -1.67089 D4 -1.52658 -0.00001 -0.00887 -0.01985 -0.02874 -1.55532 D5 0.50332 -0.00001 -0.00918 -0.02132 -0.03050 0.47282 D6 2.61331 -0.00006 -0.00895 -0.02050 -0.02946 2.58385 D7 2.61334 -0.00006 -0.00888 -0.02037 -0.02926 2.58408 D8 -1.63995 -0.00007 -0.00919 -0.02184 -0.03102 -1.67097 D9 0.47004 -0.00011 -0.00897 -0.02102 -0.02999 0.44005 D10 -0.33907 0.00006 0.00617 0.01013 0.01633 -0.32274 D11 2.83822 0.00007 0.00559 0.01877 0.02437 2.86259 D12 1.78752 -0.00002 0.00670 0.01034 0.01705 1.80457 D13 -1.31838 -0.00001 0.00612 0.01898 0.02509 -1.29329 D14 -2.47637 -0.00002 0.00564 0.00888 0.01455 -2.46182 D15 0.70091 -0.00002 0.00506 0.01752 0.02260 0.72351 D16 -0.34091 0.00008 0.00584 0.01998 0.02585 -0.31507 D17 2.84013 0.00001 0.00628 0.00907 0.01537 2.85550 D18 -2.47825 0.00000 0.00524 0.01866 0.02393 -2.45432 D19 0.70280 -0.00007 0.00568 0.00774 0.01345 0.71625 D20 1.78552 0.00003 0.00625 0.02056 0.02681 1.81233 D21 -1.31662 -0.00004 0.00670 0.00965 0.01633 -1.30028 D22 -3.11169 -0.00001 -0.00111 0.00039 -0.00072 -3.11242 D23 -0.01183 0.00006 -0.00159 0.01195 0.01036 -0.00147 D24 0.03249 -0.00004 0.00073 -0.00662 -0.00588 0.02660 D25 3.13235 0.00003 0.00024 0.00494 0.00520 3.13755 D26 0.14150 0.00001 -0.00248 -0.00719 -0.00967 0.13183 D27 -2.99971 -0.00003 -0.00233 -0.01297 -0.01530 -3.01501 D28 -3.00257 0.00005 -0.00423 -0.00050 -0.00474 -3.00731 D29 0.13942 0.00000 -0.00408 -0.00628 -0.01037 0.12905 D30 0.03046 0.00003 0.00033 0.00394 0.00427 0.03474 D31 3.13431 0.00002 0.00093 -0.00519 -0.00425 3.13006 D32 -3.11072 -0.00002 0.00049 -0.00210 -0.00162 -3.11234 D33 -0.00687 -0.00003 0.00109 -0.01124 -0.01014 -0.01701 Item Value Threshold Converged? Maximum Force 0.000842 0.000450 NO RMS Force 0.000123 0.000300 YES Maximum Displacement 0.045355 0.001800 NO RMS Displacement 0.013979 0.001200 NO Predicted change in Energy=-8.980012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999181 0.082458 -0.067516 2 6 0 -4.511236 0.012894 0.076905 3 1 0 -2.520228 -0.072356 0.939889 4 1 0 -2.713216 1.115056 -0.405235 5 1 0 -4.791287 0.320639 1.120419 6 1 0 -4.987519 0.759398 -0.618883 7 6 0 -4.440185 -2.259516 -0.910104 8 1 0 -4.894850 -3.232274 -1.147556 9 6 0 -5.099224 -1.316595 -0.218936 10 1 0 -6.126994 -1.476251 0.140020 11 6 0 -3.088321 -2.021103 -1.375633 12 1 0 -2.642267 -2.770884 -2.045210 13 6 0 -2.422037 -0.917647 -0.998662 14 1 0 -1.391606 -0.722887 -1.331898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520528 0.000000 3 H 1.126157 2.171663 0.000000 4 H 1.123427 2.163353 1.804591 0.000000 5 H 2.163230 1.123413 2.311870 2.697609 0.000000 6 H 2.171575 1.126159 3.034651 2.311837 1.804491 7 C 2.875985 2.478524 3.448533 3.824272 3.302044 8 H 3.968312 3.489639 4.470049 4.920351 4.216353 9 C 2.527935 1.483507 3.089049 3.411842 2.137576 10 H 3.500837 2.198229 3.952147 4.320423 2.444199 11 C 2.478726 2.876056 3.079283 3.304220 3.822842 12 H 3.490017 3.968102 4.025886 4.218422 4.919045 13 C 1.483353 2.527350 2.117106 2.137481 3.411334 14 H 2.198076 3.501169 2.618777 2.446097 4.319795 6 7 8 9 10 6 H 0.000000 7 C 3.081919 0.000000 8 H 4.027596 1.099710 0.000000 9 C 2.117116 1.342068 2.138675 0.000000 10 H 2.621538 2.135788 2.501929 1.100296 0.000000 11 C 3.451204 1.449516 2.186893 2.424461 3.439128 12 H 4.471857 2.186887 2.468359 3.389229 4.312149 13 C 3.088431 2.425155 3.390350 2.816817 3.916036 14 H 3.954256 3.439909 4.313203 3.916325 5.015775 11 12 13 14 11 C 0.000000 12 H 1.099759 0.000000 13 C 1.343003 2.139685 0.000000 14 H 2.136847 2.503449 1.100348 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.201977 0.742299 -0.138644 2 6 0 1.195299 -0.752841 0.137974 3 1 0 1.535569 0.924544 -1.198706 4 1 0 1.962626 1.232003 0.527458 5 1 0 1.949460 -1.249545 -0.530295 6 1 0 1.530436 -0.938132 1.197023 7 6 0 -1.275104 -0.716829 -0.059239 8 1 0 -2.250681 -1.213736 -0.162655 9 6 0 -0.124479 -1.407279 -0.037214 10 1 0 -0.107699 -2.504282 -0.120609 11 6 0 -1.268933 0.727963 0.057521 12 1 0 -2.240108 1.232892 0.163990 13 6 0 -0.111203 1.408429 0.040702 14 1 0 -0.084936 2.505801 0.117189 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1495414 5.0371276 2.6565326 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 131.7379449067 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000758 -0.000095 0.004043 Ang= -0.47 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) = 0.277164607985E-01 A.U. after 10 cycles NFock= 9 Conv=0.54D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000090309 0.000065362 -0.000137338 2 6 -0.000113182 0.000076979 -0.000107008 3 1 -0.000038919 0.000002483 -0.000030772 4 1 -0.000043264 -0.000026542 -0.000006791 5 1 0.000024100 -0.000043450 -0.000003568 6 1 0.000049392 -0.000014495 0.000018017 7 6 0.000380249 -0.000505570 -0.000734586 8 1 0.000070797 -0.000111309 0.000063776 9 6 -0.000306295 0.000560169 0.000992643 10 1 -0.000088109 0.000114601 -0.000145881 11 6 0.000039277 0.000433301 -0.000351555 12 1 0.000030311 -0.000040560 0.000109249 13 6 0.000250380 -0.000628757 0.000559831 14 1 -0.000164428 0.000117786 -0.000226016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000992643 RMS 0.000295169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001004424 RMS 0.000140473 Search for a local minimum. Step number 14 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 14 DE= -2.90D-06 DEPred=-8.98D-06 R= 3.23D-01 Trust test= 3.23D-01 RLast= 1.19D-01 DXMaxT set to 1.20D+00 ITU= 0 1 0 -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00053 0.00577 0.01064 0.01150 0.01739 Eigenvalues --- 0.02793 0.02832 0.03421 0.03927 0.05547 Eigenvalues --- 0.05877 0.09691 0.09747 0.09875 0.12401 Eigenvalues --- 0.14635 0.15996 0.16027 0.16045 0.21058 Eigenvalues --- 0.21431 0.22022 0.29252 0.29745 0.30702 Eigenvalues --- 0.31317 0.31386 0.31402 0.31470 0.35853 Eigenvalues --- 0.36798 0.37230 0.37274 0.37970 0.41214 Eigenvalues --- 0.80213 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.07119966D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.47031 0.79704 -0.26735 Iteration 1 RMS(Cart)= 0.00243224 RMS(Int)= 0.00001209 Iteration 2 RMS(Cart)= 0.00000678 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87338 -0.00003 -0.00031 0.00044 0.00012 2.87350 R2 2.12813 -0.00004 -0.00003 0.00004 0.00000 2.12813 R3 2.12297 -0.00003 -0.00034 0.00040 0.00007 2.12304 R4 2.80313 0.00008 -0.00017 0.00030 0.00013 2.80326 R5 2.12294 -0.00002 -0.00029 0.00037 0.00008 2.12302 R6 2.12813 -0.00004 -0.00006 0.00007 0.00001 2.12814 R7 2.80342 -0.00013 -0.00042 0.00026 -0.00016 2.80326 R8 2.07815 0.00006 0.00009 -0.00001 0.00007 2.07822 R9 2.53614 0.00100 0.00053 0.00015 0.00068 2.53682 R10 2.73919 0.00002 0.00023 -0.00028 -0.00005 2.73914 R11 2.07926 0.00002 0.00003 0.00000 0.00003 2.07929 R12 2.07824 -0.00003 -0.00003 0.00003 0.00001 2.07825 R13 2.53791 -0.00028 -0.00162 0.00112 -0.00050 2.53741 R14 2.07936 -0.00006 -0.00010 0.00006 -0.00004 2.07932 A1 1.90887 -0.00005 0.00035 -0.00065 -0.00028 1.90859 A2 1.90047 -0.00008 -0.00016 0.00008 -0.00007 1.90040 A3 1.99950 0.00017 -0.00048 0.00134 0.00081 2.00030 A4 1.86190 0.00004 0.00021 -0.00035 -0.00015 1.86176 A5 1.87903 -0.00004 -0.00001 -0.00011 -0.00011 1.87892 A6 1.90918 -0.00004 0.00015 -0.00043 -0.00026 1.90892 A7 1.90032 0.00001 0.00006 -0.00006 0.00001 1.90033 A8 1.90875 -0.00002 0.00042 -0.00054 -0.00012 1.90864 A9 2.00006 -0.00004 -0.00107 0.00143 0.00032 2.00038 A10 1.86177 0.00001 0.00031 -0.00034 -0.00003 1.86174 A11 1.90914 0.00000 0.00031 -0.00060 -0.00028 1.90886 A12 1.87887 0.00004 0.00007 -0.00001 0.00008 1.87894 A13 2.12899 0.00009 0.00033 -0.00033 0.00001 2.12900 A14 2.05074 -0.00004 -0.00015 0.00014 0.00000 2.05074 A15 2.10345 -0.00005 -0.00018 0.00019 0.00000 2.10344 A16 2.13852 -0.00015 -0.00077 0.00073 -0.00005 2.13847 A17 2.02106 0.00002 0.00004 -0.00021 -0.00017 2.02090 A18 2.12323 0.00012 0.00054 -0.00055 0.00000 2.12323 A19 2.05067 0.00000 0.00003 0.00000 0.00004 2.05071 A20 2.10329 -0.00001 -0.00006 0.00025 0.00017 2.10346 A21 2.12921 0.00001 0.00004 -0.00024 -0.00020 2.12901 A22 2.13783 0.00008 -0.00011 0.00077 0.00062 2.13845 A23 2.02098 -0.00001 0.00011 -0.00019 -0.00007 2.02090 A24 2.12353 -0.00006 0.00017 -0.00037 -0.00020 2.12333 D1 0.47313 -0.00003 0.00716 -0.01237 -0.00521 0.46792 D2 2.50127 -0.00002 0.00779 -0.01311 -0.00531 2.49596 D3 -1.67089 -0.00001 0.00746 -0.01254 -0.00508 -1.67597 D4 -1.55532 0.00000 0.00681 -0.01165 -0.00484 -1.56016 D5 0.47282 0.00001 0.00744 -0.01238 -0.00494 0.46788 D6 2.58385 0.00002 0.00711 -0.01182 -0.00471 2.57914 D7 2.58408 -0.00001 0.00707 -0.01208 -0.00501 2.57906 D8 -1.67097 0.00000 0.00771 -0.01282 -0.00511 -1.67608 D9 0.44005 0.00001 0.00737 -0.01225 -0.00488 0.43518 D10 -0.32274 0.00009 -0.00279 0.01128 0.00850 -0.31424 D11 2.86259 -0.00011 -0.00760 0.00588 -0.00172 2.86086 D12 1.80457 0.00010 -0.00267 0.01125 0.00858 1.81315 D13 -1.29329 -0.00010 -0.00748 0.00585 -0.00164 -1.29493 D14 -2.46182 0.00010 -0.00235 0.01056 0.00821 -2.45360 D15 0.72351 -0.00010 -0.00717 0.00515 -0.00200 0.72150 D16 -0.31507 -0.00005 -0.00815 0.00709 -0.00106 -0.31613 D17 2.85550 0.00007 -0.00218 0.00856 0.00639 2.86189 D18 -2.45432 -0.00004 -0.00771 0.00662 -0.00108 -2.45540 D19 0.71625 0.00008 -0.00173 0.00809 0.00637 0.72261 D20 1.81233 -0.00007 -0.00827 0.00733 -0.00094 1.81139 D21 -1.30028 0.00004 -0.00230 0.00881 0.00651 -1.29378 D22 -3.11242 0.00000 -0.00067 -0.00082 -0.00149 -3.11391 D23 -0.00147 -0.00013 -0.00700 -0.00237 -0.00937 -0.01084 D24 0.02660 0.00008 0.00381 0.00035 0.00416 0.03076 D25 3.13755 -0.00005 -0.00252 -0.00120 -0.00372 3.13382 D26 0.13183 0.00000 0.00277 -0.00383 -0.00106 0.13076 D27 -3.01501 0.00010 0.00590 -0.00121 0.00468 -3.01033 D28 -3.00731 -0.00008 -0.00151 -0.00495 -0.00647 -3.01377 D29 0.12905 0.00002 0.00162 -0.00234 -0.00072 0.12833 D30 0.03474 -0.00014 -0.00195 -0.00396 -0.00591 0.02883 D31 3.13006 0.00007 0.00314 0.00177 0.00491 3.13497 D32 -3.11234 -0.00004 0.00132 -0.00122 0.00010 -3.11224 D33 -0.01701 0.00017 0.00641 0.00450 0.01092 -0.00610 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000140 0.000300 YES Maximum Displacement 0.008870 0.001800 NO RMS Displacement 0.002432 0.001200 NO Predicted change in Energy=-6.680687D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999111 0.082790 -0.067950 2 6 0 -4.510987 0.012204 0.078508 3 1 0 -2.519115 -0.067662 0.939621 4 1 0 -2.714654 1.114541 -0.409625 5 1 0 -4.789761 0.318428 1.122855 6 1 0 -4.988536 0.759473 -0.615595 7 6 0 -4.441014 -2.258753 -0.912416 8 1 0 -4.895263 -3.231925 -1.149144 9 6 0 -5.099040 -1.317018 -0.217975 10 1 0 -6.128502 -1.474967 0.136908 11 6 0 -3.088549 -2.020861 -1.376383 12 1 0 -2.641075 -2.772026 -2.043462 13 6 0 -2.420909 -0.919744 -0.995928 14 1 0 -1.391635 -0.723544 -1.331815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520592 0.000000 3 H 1.126157 2.171508 0.000000 4 H 1.123463 2.163385 1.804523 0.000000 5 H 2.163323 1.123453 2.310514 2.699696 0.000000 6 H 2.171549 1.126163 3.033296 2.310635 1.804506 7 C 2.876635 2.478724 3.453203 3.822595 3.302395 8 H 3.968842 3.489867 4.474548 4.918711 4.216410 9 C 2.528175 1.483422 3.091429 3.410939 2.137327 10 H 3.501665 2.198054 3.956328 4.319561 2.445523 11 C 2.478981 2.876351 3.082712 3.302298 3.822641 12 H 3.490102 3.968787 4.028305 4.216663 4.918671 13 C 1.483420 2.528116 2.117082 2.137371 3.410831 14 H 2.198070 3.501528 2.619315 2.445276 4.319534 6 7 8 9 10 6 H 0.000000 7 C 3.081813 0.000000 8 H 4.027982 1.099749 0.000000 9 C 2.117104 1.342427 2.139034 0.000000 10 H 2.618875 2.136123 2.502341 1.100310 0.000000 11 C 3.452392 1.449489 2.186900 2.424743 3.439385 12 H 4.474468 2.186891 2.468335 3.389844 4.312601 13 C 3.091461 2.425024 3.389998 2.816988 3.916355 14 H 3.956009 3.439691 4.312860 3.916338 5.015944 11 12 13 14 11 C 0.000000 12 H 1.099762 0.000000 13 C 1.342739 2.139333 0.000000 14 H 2.136478 2.502763 1.100327 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.200516 0.745394 -0.136781 2 6 0 1.197192 -0.750363 0.136896 3 1 0 1.538272 0.930427 -1.195041 4 1 0 1.957022 1.236006 0.533419 5 1 0 1.951960 -1.244177 -0.532896 6 1 0 1.533569 -0.936916 1.195335 7 6 0 -1.273707 -0.719859 -0.057526 8 1 0 -2.248090 -1.218825 -0.162686 9 6 0 -0.121016 -1.407652 -0.038718 10 1 0 -0.102023 -2.504944 -0.117919 11 6 0 -1.270702 0.725001 0.058186 12 1 0 -2.243170 1.228169 0.161161 13 6 0 -0.114992 1.408285 0.038005 14 1 0 -0.091289 2.505426 0.118244 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1490775 5.0364405 2.6557314 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 131.7328698917 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000109 0.000098 -0.001182 Ang= -0.14 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) = 0.277118916968E-01 A.U. after 9 cycles NFock= 8 Conv=0.65D-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 0.000006553 -0.000067605 0.000035359 2 6 -0.000003215 0.000018256 -0.000022131 3 1 -0.000032109 0.000005242 -0.000027667 4 1 -0.000039611 -0.000042504 -0.000016457 5 1 0.000034083 -0.000033385 -0.000018032 6 1 0.000037639 -0.000023961 0.000018683 7 6 0.000296499 -0.000381933 -0.000064258 8 1 0.000008034 0.000000409 -0.000075656 9 6 -0.000316789 0.000456854 0.000106915 10 1 0.000024334 -0.000000168 0.000065993 11 6 0.000044834 -0.000085127 0.000030809 12 1 -0.000046592 0.000024665 -0.000041014 13 6 0.000002712 0.000149705 -0.000034433 14 1 -0.000016373 -0.000020447 0.000041891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000456854 RMS 0.000122180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000482857 RMS 0.000065356 Search for a local minimum. Step number 15 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 14 15 DE= -4.57D-06 DEPred=-6.68D-06 R= 6.84D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-02 DXNew= 2.0182D+00 9.2122D-02 Trust test= 6.84D-01 RLast= 3.07D-02 DXMaxT set to 1.20D+00 ITU= 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00066 0.00577 0.01119 0.01646 0.01913 Eigenvalues --- 0.02690 0.02803 0.03432 0.04010 0.05545 Eigenvalues --- 0.05874 0.09696 0.09756 0.09900 0.12400 Eigenvalues --- 0.14629 0.15995 0.16028 0.16069 0.21063 Eigenvalues --- 0.21439 0.22019 0.29295 0.29805 0.30701 Eigenvalues --- 0.31297 0.31385 0.31400 0.31470 0.35761 Eigenvalues --- 0.36126 0.37230 0.37254 0.37449 0.42114 Eigenvalues --- 0.82109 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-5.26350432D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.73598 0.16459 0.13126 -0.03183 Iteration 1 RMS(Cart)= 0.00071513 RMS(Int)= 0.00000096 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87350 -0.00007 -0.00010 -0.00002 -0.00012 2.87339 R2 2.12813 -0.00004 -0.00002 -0.00006 -0.00008 2.12805 R3 2.12304 -0.00004 -0.00008 0.00001 -0.00007 2.12297 R4 2.80326 -0.00005 -0.00005 -0.00013 -0.00018 2.80308 R5 2.12302 -0.00003 -0.00007 0.00003 -0.00004 2.12298 R6 2.12814 -0.00004 -0.00003 -0.00007 -0.00009 2.12805 R7 2.80326 -0.00008 -0.00002 -0.00022 -0.00024 2.80302 R8 2.07822 0.00001 -0.00002 0.00004 0.00003 2.07825 R9 2.53682 0.00048 -0.00002 0.00107 0.00106 2.53788 R10 2.73914 -0.00001 0.00006 -0.00006 -0.00001 2.73913 R11 2.07929 0.00000 -0.00001 0.00000 -0.00001 2.07928 R12 2.07825 -0.00001 -0.00002 -0.00003 -0.00005 2.07820 R13 2.53741 0.00005 -0.00007 -0.00046 -0.00053 2.53688 R14 2.07932 -0.00003 -0.00002 -0.00008 -0.00010 2.07922 A1 1.90859 -0.00002 0.00014 -0.00015 -0.00001 1.90857 A2 1.90040 -0.00005 -0.00003 -0.00031 -0.00034 1.90006 A3 2.00030 0.00008 -0.00037 0.00073 0.00037 2.00067 A4 1.86176 0.00003 0.00011 -0.00001 0.00010 1.86186 A5 1.87892 -0.00001 0.00004 0.00013 0.00017 1.87909 A6 1.90892 -0.00003 0.00014 -0.00044 -0.00029 1.90862 A7 1.90033 -0.00002 -0.00002 -0.00016 -0.00018 1.90015 A8 1.90864 -0.00002 0.00010 -0.00017 -0.00007 1.90857 A9 2.00038 0.00002 -0.00034 0.00046 0.00013 2.00050 A10 1.86174 0.00002 0.00010 0.00006 0.00016 1.86190 A11 1.90886 -0.00001 0.00017 -0.00035 -0.00018 1.90868 A12 1.87894 0.00001 0.00001 0.00014 0.00015 1.87909 A13 2.12900 0.00006 0.00008 0.00007 0.00015 2.12914 A14 2.05074 -0.00003 -0.00003 -0.00011 -0.00014 2.05060 A15 2.10344 -0.00004 -0.00005 0.00005 0.00000 2.10344 A16 2.13847 -0.00007 -0.00018 0.00008 -0.00010 2.13837 A17 2.02090 0.00001 0.00010 -0.00009 0.00001 2.02090 A18 2.12323 0.00006 0.00010 0.00008 0.00018 2.12341 A19 2.05071 -0.00002 -0.00002 0.00001 -0.00001 2.05070 A20 2.10346 -0.00002 -0.00007 0.00005 -0.00003 2.10344 A21 2.12901 0.00003 0.00009 -0.00006 0.00003 2.12904 A22 2.13845 0.00002 -0.00024 0.00031 0.00007 2.13853 A23 2.02090 -0.00001 0.00009 -0.00007 0.00002 2.02092 A24 2.12333 0.00000 0.00009 -0.00021 -0.00011 2.12322 D1 0.46792 -0.00002 0.00332 -0.00529 -0.00197 0.46595 D2 2.49596 -0.00001 0.00349 -0.00540 -0.00192 2.49405 D3 -1.67597 0.00000 0.00335 -0.00503 -0.00169 -1.67765 D4 -1.56016 -0.00001 0.00313 -0.00503 -0.00189 -1.56205 D5 0.46788 -0.00001 0.00330 -0.00514 -0.00184 0.46604 D6 2.57914 0.00001 0.00316 -0.00477 -0.00161 2.57753 D7 2.57906 0.00001 0.00323 -0.00473 -0.00150 2.57756 D8 -1.67608 0.00001 0.00339 -0.00485 -0.00145 -1.67753 D9 0.43518 0.00003 0.00326 -0.00448 -0.00122 0.43395 D10 -0.31424 -0.00003 -0.00317 0.00307 -0.00010 -0.31435 D11 2.86086 -0.00001 -0.00134 0.00202 0.00068 2.86155 D12 1.81315 -0.00001 -0.00320 0.00345 0.00025 1.81340 D13 -1.29493 0.00000 -0.00137 0.00240 0.00103 -1.29389 D14 -2.45360 0.00000 -0.00298 0.00329 0.00031 -2.45330 D15 0.72150 0.00002 -0.00115 0.00224 0.00109 0.72260 D16 -0.31613 0.00003 -0.00163 0.00413 0.00250 -0.31363 D17 2.86189 -0.00002 -0.00250 0.00219 -0.00031 2.86158 D18 -2.45540 0.00004 -0.00150 0.00428 0.00278 -2.45263 D19 0.72261 0.00000 -0.00238 0.00234 -0.00003 0.72258 D20 1.81139 0.00002 -0.00171 0.00432 0.00260 1.81400 D21 -1.29378 -0.00003 -0.00259 0.00238 -0.00020 -1.29398 D22 -3.11391 0.00001 0.00034 0.00000 0.00034 -3.11357 D23 -0.01084 0.00006 0.00126 0.00205 0.00331 -0.00753 D24 0.03076 -0.00003 -0.00043 -0.00176 -0.00219 0.02857 D25 3.13382 0.00001 0.00049 0.00028 0.00078 3.13460 D26 0.13076 0.00000 0.00096 -0.00096 0.00000 0.13076 D27 -3.01033 -0.00003 0.00002 -0.00177 -0.00175 -3.01207 D28 -3.01377 0.00004 0.00170 0.00072 0.00242 -3.01135 D29 0.12833 0.00001 0.00076 -0.00009 0.00068 0.12900 D30 0.02883 0.00000 0.00117 -0.00075 0.00042 0.02925 D31 3.13497 -0.00002 -0.00077 0.00036 -0.00041 3.13456 D32 -3.11224 -0.00003 0.00019 -0.00159 -0.00140 -3.11364 D33 -0.00610 -0.00004 -0.00175 -0.00048 -0.00223 -0.00833 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.002250 0.001800 NO RMS Displacement 0.000715 0.001200 YES Predicted change in Energy=-7.834056D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999299 0.082707 -0.068262 2 6 0 -4.511075 0.012253 0.078644 3 1 0 -2.519074 -0.066870 0.939281 4 1 0 -2.715301 1.114256 -0.410816 5 1 0 -4.789227 0.317413 1.123447 6 1 0 -4.988635 0.760322 -0.614510 7 6 0 -4.440608 -2.259145 -0.911988 8 1 0 -4.895074 -3.231971 -1.149784 9 6 0 -5.099569 -1.316449 -0.218656 10 1 0 -6.128831 -1.474498 0.136748 11 6 0 -3.088080 -2.021238 -1.375749 12 1 0 -2.640900 -2.771854 -2.043602 13 6 0 -2.420941 -0.919968 -0.995840 14 1 0 -1.391537 -0.724024 -1.331313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520531 0.000000 3 H 1.126114 2.171411 0.000000 4 H 1.123428 2.163050 1.804529 0.000000 5 H 2.163122 1.123433 2.309802 2.700016 0.000000 6 H 2.171406 1.126114 3.032696 2.309720 1.804557 7 C 2.876372 2.479025 3.453340 3.822001 3.301996 8 H 3.968720 3.490197 4.475202 4.918045 4.216266 9 C 2.528120 1.483294 3.092122 3.410276 2.137067 10 H 3.501555 2.197939 3.956744 4.318988 2.445211 11 C 2.478707 2.876675 3.082643 3.301724 3.822194 12 H 3.489833 3.968972 4.028570 4.215848 4.918239 13 C 1.483326 2.528283 2.117097 2.137046 3.410464 14 H 2.197956 3.501657 2.618929 2.445187 4.319113 6 7 8 9 10 6 H 0.000000 7 C 3.083181 0.000000 8 H 4.029103 1.099762 0.000000 9 C 2.117070 1.342987 2.139635 0.000000 10 H 2.618942 2.136730 2.503203 1.100305 0.000000 11 C 3.453790 1.449484 2.186815 2.425217 3.439874 12 H 4.475537 2.186862 2.468181 3.390233 4.313086 13 C 3.092222 2.424764 3.389748 2.817137 3.916466 14 H 3.956792 3.439370 4.312485 3.916437 5.016011 11 12 13 14 11 C 0.000000 12 H 1.099737 0.000000 13 C 1.342461 2.139082 0.000000 14 H 2.136117 2.502373 1.100277 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196133 0.751983 -0.136579 2 6 0 1.201514 -0.743817 0.136491 3 1 0 1.533386 0.939414 -1.194532 4 1 0 1.949454 1.246434 0.534327 5 1 0 1.958143 -1.232967 -0.534588 6 1 0 1.540305 -0.928821 1.194380 7 6 0 -1.269812 -0.726682 -0.057974 8 1 0 -2.241618 -1.230936 -0.161887 9 6 0 -0.112975 -1.408547 -0.037901 10 1 0 -0.087742 -2.505654 -0.117838 11 6 0 -1.274709 0.718163 0.057801 12 1 0 -2.249814 1.215880 0.162059 13 6 0 -0.122942 1.407546 0.038161 14 1 0 -0.105359 2.504775 0.118081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489329 5.0364464 2.6556031 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 131.7325083902 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: "\\icnas2.cc.ic.ac.uk\nk2413\Desktop\Computation lab Yr 3\Diels-alder reaction\Maleic Anhydride and cyclohexadiene\OP_CYCLOHEXADIENE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000025 -0.000029 -0.002777 Ang= -0.32 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893396. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.277115294614E-01 A.U. after 9 cycles NFock= 8 Conv=0.30D-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 0.000028253 0.000029843 0.000046807 2 6 -0.000008683 0.000014096 -0.000047295 3 1 -0.000013583 -0.000002321 -0.000010310 4 1 -0.000003356 0.000002630 -0.000009683 5 1 0.000008887 -0.000009435 0.000000848 6 1 0.000011439 -0.000005099 0.000007450 7 6 -0.000177283 0.000177961 0.000118958 8 1 0.000013474 0.000016977 0.000014425 9 6 0.000148889 -0.000243547 -0.000096821 10 1 0.000018237 -0.000002305 -0.000031415 11 6 -0.000247721 -0.000303689 -0.000116690 12 1 -0.000020156 -0.000037077 -0.000001922 13 6 0.000219556 0.000337496 0.000119403 14 1 0.000022047 0.000024470 0.000006244 ------------------------------------------------------------------- Cartesian Forces: Max 0.000337496 RMS 0.000111673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435964 RMS 0.000066585 Search for a local minimum. Step number 16 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 10 12 13 14 15 16 DE= -3.62D-07 DEPred=-7.83D-07 R= 4.62D-01 Trust test= 4.62D-01 RLast= 9.21D-03 DXMaxT set to 1.20D+00 ITU= 0 1 0 1 0 -1 1 1 1 1 0 1 1 1 1 0 Eigenvalues --- 0.00067 0.00578 0.01101 0.01691 0.02047 Eigenvalues --- 0.02718 0.02805 0.03446 0.04028 0.05553 Eigenvalues --- 0.05855 0.09697 0.09716 0.09901 0.12403 Eigenvalues --- 0.14634 0.15995 0.16009 0.16102 0.20813 Eigenvalues --- 0.21457 0.22040 0.29477 0.29880 0.30644 Eigenvalues --- 0.31323 0.31385 0.31403 0.31471 0.35889 Eigenvalues --- 0.37166 0.37193 0.37231 0.40914 0.71129 Eigenvalues --- 0.77510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.81912567D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.61987 0.39286 0.03473 -0.10444 0.05698 Iteration 1 RMS(Cart)= 0.00021551 RMS(Int)= 0.00000406 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000406 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87339 0.00000 0.00006 -0.00009 -0.00003 2.87336 R2 2.12805 -0.00001 0.00001 -0.00006 -0.00005 2.12800 R3 2.12297 0.00000 0.00007 -0.00009 -0.00002 2.12295 R4 2.80308 -0.00002 0.00011 -0.00019 -0.00007 2.80300 R5 2.12298 0.00000 0.00005 -0.00008 -0.00003 2.12295 R6 2.12805 -0.00001 0.00002 -0.00007 -0.00005 2.12799 R7 2.80302 0.00005 0.00016 -0.00016 -0.00001 2.80301 R8 2.07825 -0.00002 -0.00004 0.00001 -0.00003 2.07822 R9 2.53788 -0.00030 -0.00032 -0.00010 -0.00043 2.53745 R10 2.73913 -0.00002 -0.00002 -0.00001 -0.00003 2.73910 R11 2.07928 -0.00003 -0.00002 -0.00003 -0.00005 2.07923 R12 2.07820 0.00002 0.00000 0.00002 0.00001 2.07822 R13 2.53688 0.00044 0.00053 0.00008 0.00061 2.53749 R14 2.07922 0.00002 0.00003 -0.00002 0.00001 2.07923 A1 1.90857 0.00000 -0.00004 0.00005 0.00001 1.90858 A2 1.90006 0.00002 0.00011 -0.00017 -0.00006 1.90000 A3 2.00067 -0.00005 -0.00020 0.00008 -0.00010 2.00057 A4 1.86186 0.00000 0.00000 0.00012 0.00012 1.86198 A5 1.87909 0.00002 -0.00003 0.00014 0.00011 1.87920 A6 1.90862 0.00001 0.00017 -0.00022 -0.00005 1.90857 A7 1.90015 -0.00003 0.00002 -0.00017 -0.00015 1.90000 A8 1.90857 -0.00001 -0.00002 0.00003 0.00001 1.90857 A9 2.00050 0.00006 -0.00004 0.00011 0.00008 2.00058 A10 1.86190 0.00001 -0.00003 0.00011 0.00008 1.86198 A11 1.90868 -0.00002 0.00011 -0.00021 -0.00011 1.90857 A12 1.87909 -0.00001 -0.00003 0.00014 0.00010 1.87920 A13 2.12914 -0.00001 -0.00005 0.00009 0.00004 2.12918 A14 2.05060 -0.00001 0.00006 -0.00009 -0.00004 2.05056 A15 2.10344 0.00001 -0.00001 0.00000 0.00000 2.10344 A16 2.13837 0.00006 0.00002 -0.00001 0.00002 2.13838 A17 2.02090 -0.00002 0.00008 -0.00005 0.00002 2.02093 A18 2.12341 -0.00005 -0.00012 0.00006 -0.00006 2.12335 A19 2.05070 -0.00003 -0.00003 -0.00012 -0.00015 2.05056 A20 2.10344 -0.00001 -0.00001 0.00001 0.00000 2.10344 A21 2.12904 0.00005 0.00004 0.00011 0.00015 2.12919 A22 2.13853 -0.00008 -0.00012 -0.00004 -0.00015 2.13838 A23 2.02092 0.00001 0.00007 -0.00006 0.00001 2.02093 A24 2.12322 0.00006 0.00004 0.00011 0.00015 2.12336 D1 0.46595 0.00001 0.00112 -0.00099 0.00013 0.46608 D2 2.49405 0.00000 0.00108 -0.00093 0.00014 2.49419 D3 -1.67765 0.00001 0.00100 -0.00066 0.00033 -1.67732 D4 -1.56205 0.00000 0.00109 -0.00107 0.00002 -1.56203 D5 0.46604 -0.00001 0.00105 -0.00101 0.00003 0.46608 D6 2.57753 0.00000 0.00096 -0.00074 0.00022 2.57775 D7 2.57756 0.00000 0.00092 -0.00072 0.00020 2.57776 D8 -1.67753 -0.00001 0.00087 -0.00066 0.00022 -1.67732 D9 0.43395 0.00001 0.00079 -0.00039 0.00041 0.43436 D10 -0.31435 0.00001 -0.00033 0.00044 0.00011 -0.31424 D11 2.86155 0.00001 -0.00026 0.00016 -0.00009 2.86145 D12 1.81340 0.00000 -0.00053 0.00066 0.00013 1.81353 D13 -1.29389 -0.00001 -0.00046 0.00038 -0.00008 -1.29397 D14 -2.45330 0.00001 -0.00046 0.00076 0.00030 -2.45300 D15 0.72260 0.00001 -0.00039 0.00049 0.00009 0.72269 D16 -0.31363 -0.00002 -0.00092 0.00030 -0.00062 -0.31425 D17 2.86158 -0.00001 -0.00034 0.00028 -0.00006 2.86151 D18 -2.45263 -0.00001 -0.00099 0.00060 -0.00039 -2.45302 D19 0.72258 0.00000 -0.00042 0.00059 0.00016 0.72274 D20 1.81400 -0.00001 -0.00099 0.00051 -0.00049 1.81351 D21 -1.29398 0.00001 -0.00042 0.00049 0.00007 -1.29391 D22 -3.11357 0.00000 0.00004 -0.00008 -0.00004 -3.11360 D23 -0.00753 -0.00002 -0.00056 -0.00006 -0.00062 -0.00816 D24 0.02857 0.00000 0.00046 -0.00016 0.00030 0.02887 D25 3.13460 -0.00002 -0.00014 -0.00014 -0.00029 3.13432 D26 0.13076 0.00000 0.00003 0.00014 0.00017 0.13094 D27 -3.01207 0.00000 0.00047 0.00006 0.00053 -3.01154 D28 -3.01135 0.00000 -0.00037 0.00022 -0.00015 -3.01150 D29 0.12900 0.00000 0.00007 0.00014 0.00021 0.12921 D30 0.02925 0.00000 -0.00010 -0.00029 -0.00039 0.02886 D31 3.13456 0.00000 -0.00017 -0.00001 -0.00018 3.13438 D32 -3.11364 0.00001 0.00036 -0.00038 -0.00002 -3.11366 D33 -0.00833 0.00001 0.00029 -0.00009 0.00019 -0.00814 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000803 0.001800 YES RMS Displacement 0.000216 0.001200 YES Predicted change in Energy=-2.491344D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5205 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1261 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1234 -DE/DX = 0.0 ! ! R4 R(1,13) 1.4833 -DE/DX = 0.0 ! ! R5 R(2,5) 1.1234 -DE/DX = 0.0 ! ! R6 R(2,6) 1.1261 -DE/DX = 0.0 ! ! R7 R(2,9) 1.4833 -DE/DX = 0.0001 ! ! R8 R(7,8) 1.0998 -DE/DX = 0.0 ! ! R9 R(7,9) 1.343 -DE/DX = -0.0003 ! ! R10 R(7,11) 1.4495 -DE/DX = 0.0 ! ! R11 R(9,10) 1.1003 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0997 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3425 -DE/DX = 0.0004 ! ! R14 R(13,14) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.3533 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.8654 -DE/DX = 0.0 ! ! A3 A(2,1,13) 114.63 -DE/DX = 0.0 ! ! A4 A(3,1,4) 106.6768 -DE/DX = 0.0 ! ! A5 A(3,1,13) 107.664 -DE/DX = 0.0 ! ! A6 A(4,1,13) 109.356 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.8706 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.353 -DE/DX = 0.0 ! ! A9 A(1,2,9) 114.6204 -DE/DX = 0.0001 ! ! A10 A(5,2,6) 106.6788 -DE/DX = 0.0 ! ! A11 A(5,2,9) 109.3595 -DE/DX = 0.0 ! ! A12 A(6,2,9) 107.6641 -DE/DX = 0.0 ! ! A13 A(8,7,9) 121.9909 -DE/DX = 0.0 ! ! A14 A(8,7,11) 117.4908 -DE/DX = 0.0 ! ! A15 A(9,7,11) 120.5183 -DE/DX = 0.0 ! ! A16 A(2,9,7) 122.5195 -DE/DX = 0.0001 ! ! A17 A(2,9,10) 115.7892 -DE/DX = 0.0 ! ! A18 A(7,9,10) 121.6625 -DE/DX = 0.0 ! ! A19 A(7,11,12) 117.4967 -DE/DX = 0.0 ! ! A20 A(7,11,13) 120.5181 -DE/DX = 0.0 ! ! A21 A(12,11,13) 121.9851 -DE/DX = 0.0 ! ! A22 A(1,13,11) 122.5286 -DE/DX = -0.0001 ! ! A23 A(1,13,14) 115.7901 -DE/DX = 0.0 ! ! A24 A(11,13,14) 121.6513 -DE/DX = 0.0001 ! ! D1 D(3,1,2,5) 26.6972 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 142.8984 -DE/DX = 0.0 ! ! D3 D(3,1,2,9) -96.1223 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -89.4989 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 26.7023 -DE/DX = 0.0 ! ! D6 D(4,1,2,9) 147.6816 -DE/DX = 0.0 ! ! D7 D(13,1,2,5) 147.6833 -DE/DX = 0.0 ! ! D8 D(13,1,2,6) -96.1155 -DE/DX = 0.0 ! ! D9 D(13,1,2,9) 24.8638 -DE/DX = 0.0 ! ! D10 D(2,1,13,11) -18.0107 -DE/DX = 0.0 ! ! D11 D(2,1,13,14) 163.9546 -DE/DX = 0.0 ! ! D12 D(3,1,13,11) 103.9002 -DE/DX = 0.0 ! ! D13 D(3,1,13,14) -74.1346 -DE/DX = 0.0 ! ! D14 D(4,1,13,11) -140.5635 -DE/DX = 0.0 ! ! D15 D(4,1,13,14) 41.4018 -DE/DX = 0.0 ! ! D16 D(1,2,9,7) -17.9698 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 163.9562 -DE/DX = 0.0 ! ! D18 D(5,2,9,7) -140.5252 -DE/DX = 0.0 ! ! D19 D(5,2,9,10) 41.4008 -DE/DX = 0.0 ! ! D20 D(6,2,9,7) 103.9343 -DE/DX = 0.0 ! ! D21 D(6,2,9,10) -74.1397 -DE/DX = 0.0 ! ! D22 D(8,7,9,2) -178.3941 -DE/DX = 0.0 ! ! D23 D(8,7,9,10) -0.4316 -DE/DX = 0.0 ! ! D24 D(11,7,9,2) 1.637 -DE/DX = 0.0 ! ! D25 D(11,7,9,10) 179.5995 -DE/DX = 0.0 ! ! D26 D(8,7,11,12) 7.4922 -DE/DX = 0.0 ! ! D27 D(8,7,11,13) -172.5791 -DE/DX = 0.0 ! ! D28 D(9,7,11,12) -172.5376 -DE/DX = 0.0 ! ! D29 D(9,7,11,13) 7.3912 -DE/DX = 0.0 ! ! D30 D(7,11,13,1) 1.676 -DE/DX = 0.0 ! ! D31 D(7,11,13,14) 179.5972 -DE/DX = 0.0 ! ! D32 D(12,11,13,1) -178.3985 -DE/DX = 0.0 ! ! D33 D(12,11,13,14) -0.4773 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.999299 0.082707 -0.068262 2 6 0 -4.511075 0.012253 0.078644 3 1 0 -2.519074 -0.066870 0.939281 4 1 0 -2.715301 1.114256 -0.410816 5 1 0 -4.789227 0.317413 1.123447 6 1 0 -4.988635 0.760322 -0.614510 7 6 0 -4.440608 -2.259145 -0.911988 8 1 0 -4.895074 -3.231971 -1.149784 9 6 0 -5.099569 -1.316449 -0.218656 10 1 0 -6.128831 -1.474498 0.136748 11 6 0 -3.088080 -2.021238 -1.375749 12 1 0 -2.640900 -2.771854 -2.043602 13 6 0 -2.420941 -0.919968 -0.995840 14 1 0 -1.391537 -0.724024 -1.331313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520531 0.000000 3 H 1.126114 2.171411 0.000000 4 H 1.123428 2.163050 1.804529 0.000000 5 H 2.163122 1.123433 2.309802 2.700016 0.000000 6 H 2.171406 1.126114 3.032696 2.309720 1.804557 7 C 2.876372 2.479025 3.453340 3.822001 3.301996 8 H 3.968720 3.490197 4.475202 4.918045 4.216266 9 C 2.528120 1.483294 3.092122 3.410276 2.137067 10 H 3.501555 2.197939 3.956744 4.318988 2.445211 11 C 2.478707 2.876675 3.082643 3.301724 3.822194 12 H 3.489833 3.968972 4.028570 4.215848 4.918239 13 C 1.483326 2.528283 2.117097 2.137046 3.410464 14 H 2.197956 3.501657 2.618929 2.445187 4.319113 6 7 8 9 10 6 H 0.000000 7 C 3.083181 0.000000 8 H 4.029103 1.099762 0.000000 9 C 2.117070 1.342987 2.139635 0.000000 10 H 2.618942 2.136730 2.503203 1.100305 0.000000 11 C 3.453790 1.449484 2.186815 2.425217 3.439874 12 H 4.475537 2.186862 2.468181 3.390233 4.313086 13 C 3.092222 2.424764 3.389748 2.817137 3.916466 14 H 3.956792 3.439370 4.312485 3.916437 5.016011 11 12 13 14 11 C 0.000000 12 H 1.099737 0.000000 13 C 1.342461 2.139082 0.000000 14 H 2.136117 2.502373 1.100277 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.196133 0.751983 -0.136579 2 6 0 1.201514 -0.743817 0.136491 3 1 0 1.533386 0.939414 -1.194532 4 1 0 1.949454 1.246434 0.534327 5 1 0 1.958143 -1.232967 -0.534588 6 1 0 1.540305 -0.928821 1.194380 7 6 0 -1.269812 -0.726682 -0.057974 8 1 0 -2.241618 -1.230936 -0.161887 9 6 0 -0.112975 -1.408547 -0.037901 10 1 0 -0.087742 -2.505654 -0.117838 11 6 0 -1.274709 0.718163 0.057801 12 1 0 -2.249814 1.215880 0.162059 13 6 0 -0.122942 1.407546 0.038161 14 1 0 -0.105359 2.504775 0.118081 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489329 5.0364464 2.6556031 ********************************************************************** 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 -1.15745 -1.15725 -0.87774 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61852 -0.56625 -0.54909 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46146 -0.43089 -0.41919 -0.41668 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01681 0.08255 0.14003 0.14309 0.14804 Alpha virt. eigenvalues -- 0.15747 0.16060 0.16479 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18116 0.19182 0.19184 0.21391 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.129137 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129132 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.912203 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.913758 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.913737 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912200 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.140059 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872723 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.154924 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877227 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.140002 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872739 13 C 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 H 0.000000 0.000000 4 H 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 C 0.000000 0.000000 12 H 0.000000 0.000000 13 C 4.154893 0.000000 14 H 0.000000 0.877266 Mulliken charges: 1 1 C -0.129137 2 C -0.129132 3 H 0.087797 4 H 0.086242 5 H 0.086263 6 H 0.087800 7 C -0.140059 8 H 0.127277 9 C -0.154924 10 H 0.122773 11 C -0.140002 12 H 0.127261 13 C -0.154893 14 H 0.122734 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.044902 2 C 0.044931 7 C -0.012782 9 C -0.032151 11 C -0.012741 13 C -0.032160 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4316 Y= 0.0014 Z= 0.0000 Tot= 0.4316 N-N= 1.317325083902D+02 E-N=-2.214835306614D+02 KE=-2.018630915028D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RAM1|ZDO|C6H8|NK2413|21-Jan-2016|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,-2.9992987892,0.0827071807,-0.0682622603|C,-4.5110752062,0 .0122531114,0.07864417|H,-2.5190738334,-0.0668704537,0.939281474|H,-2. 7153008975,1.1142555681,-0.4108155361|H,-4.7892267255,0.3174128618,1.1 234465785|H,-4.9886347406,0.7603219997,-0.6145097257|C,-4.4406077762,- 2.2591448524,-0.9119882479|H,-4.8950740252,-3.23197072,-1.1497835369|C ,-5.0995686713,-1.316449333,-0.2186558408|H,-6.128830511,-1.4744981717 ,0.136747791|C,-3.0880803474,-2.0212376822,-1.3757491602|H,-2.64090047 99,-2.771853791,-2.043602464|C,-2.4209409391,-0.9199675873,-0.99584034 58|H,-1.3915365973,-0.7240243103,-1.3313128759||Version=EM64W-G09RevD. 01|State=1-A|HF=0.0277115|RMSD=2.955e-009|RMSF=1.117e-004|Dipole=0.000 6182,0.1503272,0.0789427|PG=C01 [X(C6H8)]||@ Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 16:36:45 2016.