Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4704. 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 09-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyc lo.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 0.44841 -2.1014 0.30356 C 1.05353 -0.89437 0.18322 C 0.2401 0.32965 -0.28262 C -1.11348 0.26653 -0.32019 H 0.99138 -2.9431 0.6799 H 2.09659 -0.79407 0.3997 H 0.74236 1.23145 -0.56442 H -1.68282 1.09112 -0.69541 C -1.82332 -0.98983 0.2127 H -1.90746 -0.89773 1.2754 H -2.79856 -1.07573 -0.21907 C -1.0172 -2.25575 -0.13738 H -1.03055 -2.41107 -1.19596 H -1.46599 -3.09329 0.35457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3556 estimate D2E/DX2 ! ! R2 R(1,5) 1.07 estimate D2E/DX2 ! ! R3 R(1,12) 1.5383 estimate D2E/DX2 ! ! R4 R(2,3) 1.5417 estimate D2E/DX2 ! ! R5 R(2,6) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.3556 estimate D2E/DX2 ! ! R7 R(3,7) 1.07 estimate D2E/DX2 ! ! R8 R(4,8) 1.07 estimate D2E/DX2 ! ! R9 R(4,9) 1.5383 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.5411 estimate D2E/DX2 ! ! R13 R(12,13) 1.07 estimate D2E/DX2 ! ! R14 R(12,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.3409 estimate D2E/DX2 ! ! A2 A(2,1,12) 119.2886 estimate D2E/DX2 ! ! A3 A(5,1,12) 120.3553 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0436 estimate D2E/DX2 ! ! A6 A(3,2,6) 120.0688 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.8834 estimate D2E/DX2 ! ! A8 A(2,3,7) 120.0688 estimate D2E/DX2 ! ! A9 A(4,3,7) 120.0436 estimate D2E/DX2 ! ! A10 A(3,4,8) 120.3409 estimate D2E/DX2 ! ! A11 A(3,4,9) 119.2886 estimate D2E/DX2 ! ! A12 A(8,4,9) 120.3553 estimate D2E/DX2 ! ! A13 A(4,9,10) 108.0614 estimate D2E/DX2 ! ! A14 A(4,9,11) 110.2656 estimate D2E/DX2 ! ! A15 A(4,9,12) 110.5385 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.6334 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.722 estimate D2E/DX2 ! ! A18 A(11,9,12) 108.6117 estimate D2E/DX2 ! ! A19 A(1,12,9) 110.5385 estimate D2E/DX2 ! ! A20 A(1,12,13) 108.0614 estimate D2E/DX2 ! ! A21 A(1,12,14) 110.2656 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.722 estimate D2E/DX2 ! ! A23 A(9,12,14) 108.6117 estimate D2E/DX2 ! ! A24 A(13,12,14) 109.6334 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -176.4621 estimate D2E/DX2 ! ! D2 D(5,1,2,6) 4.2843 estimate D2E/DX2 ! ! D3 D(12,1,2,3) 4.9542 estimate D2E/DX2 ! ! D4 D(12,1,2,6) -174.2995 estimate D2E/DX2 ! ! D5 D(2,1,12,9) -37.3331 estimate D2E/DX2 ! ! D6 D(2,1,12,13) 82.7473 estimate D2E/DX2 ! ! D7 D(2,1,12,14) -157.4415 estimate D2E/DX2 ! ! D8 D(5,1,12,9) 144.0834 estimate D2E/DX2 ! ! D9 D(5,1,12,13) -95.8362 estimate D2E/DX2 ! ! D10 D(5,1,12,14) 23.975 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 12.8327 estimate D2E/DX2 ! ! D12 D(1,2,3,7) -167.9138 estimate D2E/DX2 ! ! D13 D(6,2,3,4) -167.9138 estimate D2E/DX2 ! ! D14 D(6,2,3,7) 11.3396 estimate D2E/DX2 ! ! D15 D(2,3,4,8) -176.4621 estimate D2E/DX2 ! ! D16 D(2,3,4,9) 4.9542 estimate D2E/DX2 ! ! D17 D(7,3,4,8) 4.2843 estimate D2E/DX2 ! ! D18 D(7,3,4,9) -174.2995 estimate D2E/DX2 ! ! D19 D(3,4,9,10) 82.7473 estimate D2E/DX2 ! ! D20 D(3,4,9,11) -157.4415 estimate D2E/DX2 ! ! D21 D(3,4,9,12) -37.3331 estimate D2E/DX2 ! ! D22 D(8,4,9,10) -95.8362 estimate D2E/DX2 ! ! D23 D(8,4,9,11) 23.975 estimate D2E/DX2 ! ! D24 D(8,4,9,12) 144.0834 estimate D2E/DX2 ! ! D25 D(4,9,12,1) 51.5413 estimate D2E/DX2 ! ! D26 D(4,9,12,13) -67.5379 estimate D2E/DX2 ! ! D27 D(4,9,12,14) 172.6366 estimate D2E/DX2 ! ! D28 D(10,9,12,1) -67.5379 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 173.3829 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 53.5574 estimate D2E/DX2 ! ! D31 D(11,9,12,1) 172.6366 estimate D2E/DX2 ! ! D32 D(11,9,12,13) 53.5574 estimate D2E/DX2 ! ! D33 D(11,9,12,14) -66.2681 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 0.448411 -2.101398 0.303564 2 6 0 1.053530 -0.894368 0.183220 3 6 0 0.240102 0.329653 -0.282622 4 6 0 -1.113478 0.266527 -0.320186 5 1 0 0.991375 -2.943100 0.679899 6 1 0 2.096590 -0.794069 0.399704 7 1 0 0.742359 1.231446 -0.564415 8 1 0 -1.682820 1.091124 -0.695406 9 6 0 -1.823317 -0.989833 0.212696 10 1 0 -1.907459 -0.897727 1.275399 11 1 0 -2.798562 -1.075734 -0.219065 12 6 0 -1.017202 -2.255752 -0.137377 13 1 0 -1.030545 -2.411075 -1.195960 14 1 0 -1.465992 -3.093295 0.354568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355572 0.000000 3 C 2.509386 1.541719 0.000000 4 C 2.904416 2.509386 1.355572 0.000000 5 H 1.070000 2.108994 3.493103 3.966394 0.000000 6 H 2.105908 1.070000 2.274833 3.456536 2.432764 7 H 3.456536 2.274833 1.070000 2.105908 4.363159 8 H 3.966394 3.493103 2.108994 1.070000 5.031674 9 C 2.530727 2.878581 2.498816 1.538270 3.457748 10 H 2.818405 3.155997 2.923338 2.128798 3.597417 11 H 3.444991 3.877285 3.348527 2.156710 4.319585 12 C 1.538270 2.498816 2.878581 2.530727 2.274812 13 H 2.128798 2.923338 3.155997 2.818405 2.808925 14 H 2.156710 3.348527 3.877285 3.444991 2.483355 6 7 8 9 10 6 H 0.000000 7 H 2.620339 0.000000 8 H 4.363159 2.432764 0.000000 9 C 3.929245 3.481476 2.274812 0.000000 10 H 4.099999 3.865207 2.808925 1.070000 0.000000 11 H 4.942138 4.240338 2.483355 1.070000 1.749050 12 C 3.481476 3.929245 3.457748 1.541079 2.152377 13 H 3.865207 4.099999 3.597417 2.152377 3.027674 14 H 4.240338 4.942138 4.319585 2.138308 2.421434 11 12 13 14 11 H 0.000000 12 C 2.138308 0.000000 13 H 2.421434 1.070000 0.000000 14 H 2.485025 1.070000 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147156 1.444733 0.100160 2 6 0 0.147156 0.756683 1.268134 3 6 0 -0.147156 -0.756683 1.268134 4 6 0 -0.147156 -1.444733 0.100160 5 1 0 0.405672 2.482915 0.084431 6 1 0 0.339301 1.265472 2.189608 7 1 0 -0.339301 -1.265472 2.189608 8 1 0 -0.405672 -2.482915 0.084431 9 6 0 0.260148 -0.725296 -1.197064 10 1 0 1.328568 -0.725679 -1.255195 11 1 0 -0.146287 -1.233871 -2.046218 12 6 0 -0.260148 0.725296 -1.197064 13 1 0 -1.328568 0.725679 -1.255195 14 1 0 0.146287 1.233871 -2.046218 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005125 4.9030843 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698810536 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118489973E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166491 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.872161 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872104 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.872104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124327 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.908560 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.124327 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.908560 0.000000 14 H 0.000000 0.916084 Mulliken charges: 1 1 C -0.166491 2 C -0.140273 3 C -0.140273 4 C -0.166491 5 H 0.127839 6 H 0.127896 7 H 0.127896 8 H 0.127839 9 C -0.124327 10 H 0.091440 11 H 0.083916 12 C -0.124327 13 H 0.091440 14 H 0.083916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 2 C -0.012377 3 C -0.012377 4 C -0.038652 9 C 0.051029 12 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698810536D+02 E-N=-2.207552435009D+02 KE=-2.017325238576D+01 Symmetry A KE=-1.155693174371D+01 Symmetry B KE=-8.616320642055D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.031525493 0.039890469 -0.020053353 2 6 -0.060703231 0.026763915 -0.020246385 3 6 0.000952094 -0.065510697 0.022771639 4 6 0.024761466 -0.044276733 0.020339220 5 1 0.004181488 -0.018254911 0.003678750 6 1 0.016410621 0.009940658 0.003475091 7 1 0.015523552 0.010767675 -0.004824720 8 1 -0.015166153 0.011131693 -0.003214507 9 6 0.052909093 0.018197409 -0.039859168 10 1 -0.002973993 0.003778933 0.035650039 11 1 -0.031796829 -0.001187265 -0.014356475 12 6 0.040452616 0.042344800 0.035913436 13 1 0.000119258 -0.005630141 -0.035529390 14 1 -0.013144489 -0.027955803 0.016255823 ------------------------------------------------------------------- Cartesian Forces: Max 0.065510697 RMS 0.027407583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541638 RMS 0.014721106 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474321D-02 EMin= 4.85561822D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082086 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 8.18D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R2 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R3 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R4 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R5 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R6 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R7 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R8 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R9 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R10 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R11 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R12 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 A1 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A2 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A3 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A4 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A5 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A6 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A7 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A8 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A9 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A10 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A11 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A12 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A13 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A14 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A15 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A16 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A17 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A18 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A21 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A22 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A23 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D2 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D3 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D4 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D5 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D6 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D7 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D8 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D9 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D10 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D11 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D12 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D13 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D14 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D15 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D16 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D17 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D18 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D19 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D20 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D21 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D22 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D23 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D24 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D25 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D26 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D27 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D28 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D29 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D30 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D31 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D32 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D33 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.130201 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.414178 -2.062990 0.288541 2 6 0 1.007618 -0.867559 0.173518 3 6 0 0.246476 0.277205 -0.271249 4 6 0 -1.091467 0.220194 -0.304646 5 1 0 0.952126 -2.933032 0.663029 6 1 0 2.064736 -0.725170 0.393720 7 1 0 0.792603 1.174472 -0.559209 8 1 0 -1.688579 1.051870 -0.676634 9 6 0 -1.799692 -0.984825 0.207366 10 1 0 -1.887663 -0.883435 1.308288 11 1 0 -2.809694 -1.058565 -0.241927 12 6 0 -1.002723 -2.236051 -0.133658 13 1 0 -1.011428 -2.400132 -1.230494 14 1 0 -1.453500 -3.109581 0.377373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.339573 0.000000 3 C 2.412054 1.444867 0.000000 4 C 2.798530 2.412054 1.339573 0.000000 5 H 1.089313 2.123412 3.417081 3.880142 0.000000 6 H 2.127244 1.089157 2.180140 3.367944 2.486983 7 H 3.367944 2.180140 1.089157 2.127244 4.288461 8 H 3.880142 3.417081 2.123412 1.089313 4.964621 9 C 2.463788 2.809962 2.451244 1.488560 3.402299 10 H 2.780235 3.109760 2.897685 2.110328 3.561125 11 H 3.418131 3.844600 3.335464 2.142770 4.299287 12 C 1.488560 2.451244 2.809962 2.463788 2.223045 13 H 2.110328 2.897685 3.109760 2.780235 2.779380 14 H 2.142770 3.335464 3.844600 3.418131 2.428951 6 7 8 9 10 6 H 0.000000 7 H 2.476900 0.000000 8 H 4.288461 2.486983 0.000000 9 C 3.877622 3.459797 2.223045 0.000000 10 H 4.059919 3.860875 2.779380 1.109076 0.000000 11 H 4.926994 4.250137 2.428951 1.107884 1.812176 12 C 3.459797 3.877622 3.402299 1.522176 2.166078 13 H 3.860875 4.059919 3.561125 2.166078 3.084408 14 H 4.250137 4.926994 4.299287 2.159477 2.451699 11 12 13 14 11 H 0.000000 12 C 2.159477 0.000000 13 H 2.451699 1.109076 0.000000 14 H 2.535639 1.107884 1.812176 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047328 1.398464 0.094723 2 6 0 0.047328 0.720882 1.246408 3 6 0 -0.047328 -0.720882 1.246408 4 6 0 0.047328 -1.398464 0.094723 5 1 0 0.064171 2.481481 0.059443 6 1 0 0.182160 1.224980 2.202424 7 1 0 -0.182160 -1.224980 2.202424 8 1 0 -0.064171 -2.481481 0.059443 9 6 0 0.347161 -0.677299 -1.172492 10 1 0 1.445784 -0.536753 -1.230140 11 1 0 0.000835 -1.267819 -2.043556 12 6 0 -0.347161 0.677299 -1.172492 13 1 0 -1.445784 0.536753 -1.230140 14 1 0 -0.000835 1.267819 -2.043556 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120183 5.1381497 2.7768501 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018563867 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.000000 0.000000 -0.066239 Ang= -7.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725863719E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001677568 -0.002955810 -0.001648743 2 6 0.003234923 0.000448916 0.000108868 3 6 0.001716822 0.002762139 -0.000318143 4 6 -0.003278690 -0.000258172 0.001858209 5 1 0.001893815 -0.006785867 0.000187784 6 1 0.007024425 0.001994001 0.002877875 7 1 0.004500365 0.005479472 -0.003364945 8 1 -0.005429708 0.004492949 -0.000038347 9 6 0.005831614 0.000726629 -0.013644378 10 1 -0.003609833 -0.000162818 0.009242475 11 1 -0.008114252 -0.000612258 -0.001414043 12 6 0.003842108 0.005546483 0.013235539 13 1 -0.002163960 -0.003581310 -0.008998458 14 1 -0.003770061 -0.007094355 0.001916308 ------------------------------------------------------------------- Cartesian Forces: Max 0.013644378 RMS 0.004993420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530182 RMS 0.003798465 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= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59620 RFO step: Lambda=-4.64709440D-03 EMin= 4.83273811D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604807 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 ClnCor: largest displacement from symmetrization is 2.17D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R2 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R3 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R4 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R5 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R6 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R7 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R8 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R9 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R10 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R11 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R12 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 A1 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A2 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A3 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A4 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A5 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A6 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A7 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A8 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A9 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A10 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A11 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A12 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A13 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A14 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A15 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A16 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A17 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A18 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A21 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A22 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A23 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D2 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D3 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D4 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D5 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D6 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D7 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D8 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D9 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D10 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D11 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D12 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D13 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D14 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D15 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D16 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D17 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D18 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D19 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D20 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D21 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D22 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D23 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D24 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D25 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D26 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D27 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D28 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D29 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D30 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D31 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D32 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D33 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.154775 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433238 -2.069030 0.272400 2 6 0 1.029265 -0.863920 0.159486 3 6 0 0.259421 0.295998 -0.258679 4 6 0 -1.088273 0.240664 -0.289445 5 1 0 0.977198 -2.963358 0.611752 6 1 0 2.097752 -0.712052 0.382284 7 1 0 0.818655 1.199657 -0.550269 8 1 0 -1.703001 1.089101 -0.625807 9 6 0 -1.810290 -0.979503 0.174172 10 1 0 -1.969567 -0.878423 1.284750 11 1 0 -2.818098 -1.060545 -0.314908 12 6 0 -1.000201 -2.246611 -0.100122 13 1 0 -1.038726 -2.475958 -1.202340 14 1 0 -1.454381 -3.113622 0.450745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.349181 0.000000 3 C 2.430147 1.453592 0.000000 4 C 2.822296 2.430147 1.349181 0.000000 5 H 1.100398 2.148231 3.449095 3.917153 0.000000 6 H 2.150366 1.101983 2.192363 3.392586 2.525209 7 H 3.392586 2.192363 1.101983 2.150366 4.325057 8 H 3.917153 3.449095 2.148231 1.100398 5.013725 9 C 2.496024 2.841944 2.469406 1.491662 3.449238 10 H 2.866333 3.203033 2.954627 2.122999 3.671962 11 H 3.454440 3.881483 3.363702 2.164737 4.345534 12 C 1.491662 2.469406 2.841944 2.496024 2.220495 13 H 2.122999 2.954627 3.203033 2.866333 2.755438 14 H 2.164737 3.363702 3.881483 3.454440 2.441532 6 7 8 9 10 6 H 0.000000 7 H 2.482009 0.000000 8 H 4.325057 2.525209 0.000000 9 C 3.922707 3.490688 2.220495 0.000000 10 H 4.169557 3.931906 2.755438 1.126486 0.000000 11 H 4.977258 4.288342 2.441532 1.123140 1.819911 12 C 3.490688 3.922707 3.449238 1.528739 2.174736 13 H 3.931906 4.169557 3.671962 2.174736 3.099065 14 H 4.288342 4.977258 4.345534 2.181200 2.440716 11 12 13 14 11 H 0.000000 12 C 2.181200 0.000000 13 H 2.440716 1.126486 0.000000 14 H 2.580906 1.123140 1.819911 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043850 1.410466 0.101383 2 6 0 0.043850 0.725472 1.260426 3 6 0 -0.043850 -0.725472 1.260426 4 6 0 0.043850 -1.410466 0.101383 5 1 0 0.045003 2.506459 0.059184 6 1 0 0.190132 1.226353 2.231037 7 1 0 -0.190132 -1.226353 2.231037 8 1 0 -0.045003 -2.506459 0.059184 9 6 0 0.306181 -0.700367 -1.183917 10 1 0 1.423072 -0.613120 -1.301866 11 1 0 -0.089962 -1.287313 -2.055701 12 6 0 -0.306181 0.700367 -1.183917 13 1 0 -1.423072 0.613120 -1.301866 14 1 0 0.089962 1.287313 -2.055701 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328573 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681051486 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 0.007087 Ang= 0.81 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678669846E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000053976 0.005138929 -0.000911198 2 6 -0.002677061 -0.004183604 0.001412090 3 6 -0.004986139 -0.000785746 -0.001088222 4 6 0.004718217 -0.002114312 0.000714074 5 1 -0.000676883 0.001025107 -0.001781784 6 1 -0.002059152 -0.000534929 -0.000204914 7 1 -0.001311978 -0.001651146 0.000347387 8 1 0.000765712 -0.000967504 0.001778030 9 6 0.004610827 -0.001678842 -0.002964889 10 1 -0.001648053 -0.000419518 -0.001293767 11 1 0.002601283 0.000175950 0.000721706 12 6 0.000518129 0.005004813 0.002748125 13 1 -0.000975052 -0.001281485 0.001404627 14 1 0.001174126 0.002272287 -0.000881266 ------------------------------------------------------------------- Cartesian Forces: Max 0.005138929 RMS 0.002266844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524736 RMS 0.001854699 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086189D-03 EMin= 3.87941586D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891839 RMS(Int)= 0.00137865 Iteration 2 RMS(Cart)= 0.00157778 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 3.05D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R2 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R3 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R4 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R5 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R6 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R7 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R8 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R9 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R10 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R11 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R12 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 A1 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A2 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A3 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A4 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A5 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A6 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A7 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A8 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A9 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A10 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A11 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A12 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A13 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A14 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A15 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A16 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A17 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A18 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A21 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A22 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A23 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D2 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D3 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D4 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D5 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D6 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D7 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D8 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D9 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D10 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D11 0.22146 0.00015 -0.00010 -0.01659 -0.01674 0.20472 D12 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D13 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D14 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D15 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D16 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D17 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D18 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D19 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D20 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D21 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D22 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D23 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D24 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D25 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D26 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D27 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D28 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D29 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D30 0.85851 -0.00057 -0.00040 -0.10598 -0.10637 0.75214 D31 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D32 0.85851 -0.00057 -0.00040 -0.10598 -0.10637 0.75214 D33 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.163358 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732868D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440200 -2.063983 0.257207 2 6 0 1.033210 -0.863621 0.146711 3 6 0 0.262055 0.299965 -0.246182 4 6 0 -1.079940 0.245535 -0.274899 5 1 0 0.995175 -2.967845 0.549652 6 1 0 2.106723 -0.718001 0.346429 7 1 0 0.819005 1.211650 -0.514808 8 1 0 -1.696100 1.109721 -0.564758 9 6 0 -1.808161 -0.978306 0.144419 10 1 0 -2.049370 -0.877158 1.242180 11 1 0 -2.785123 -1.065916 -0.401353 12 6 0 -0.996478 -2.244012 -0.070617 13 1 0 -1.067456 -2.547604 -1.155183 14 1 0 -1.440748 -3.078027 0.535221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343406 0.000000 3 C 2.423507 1.450165 0.000000 4 C 2.815642 2.423507 1.343406 0.000000 5 H 1.100221 2.142794 3.442296 3.913029 0.000000 6 H 2.144044 1.101599 2.188662 3.386631 2.517665 7 H 3.386631 2.188662 1.101599 2.144044 4.316513 8 H 3.913029 3.442296 2.142794 1.100221 5.011128 9 C 2.499309 2.843686 2.464213 1.484562 3.461383 10 H 2.928597 3.271473 2.990573 2.121735 3.757635 11 H 3.439847 3.862767 3.342904 2.154889 4.337326 12 C 1.484562 2.464213 2.843686 2.499309 2.208019 13 H 2.121735 2.990573 3.271473 2.928597 2.708784 14 H 2.154889 3.342904 3.862767 3.439847 2.438456 6 7 8 9 10 6 H 0.000000 7 H 2.474570 0.000000 8 H 4.316513 2.517665 0.000000 9 C 3.928725 3.483173 2.208019 0.000000 10 H 4.254504 3.959507 2.708784 1.128490 0.000000 11 H 4.960885 4.264964 2.438456 1.122496 1.810569 12 C 3.483173 3.928725 3.461383 1.518908 2.168019 13 H 3.959507 4.254504 3.757635 2.168019 3.082514 14 H 4.264964 4.960885 4.337326 2.167152 2.390406 11 12 13 14 11 H 0.000000 12 C 2.167152 0.000000 13 H 2.390406 1.128490 0.000000 14 H 2.594823 1.122496 1.810569 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040325 1.407243 0.106746 2 6 0 0.040325 0.723960 1.260591 3 6 0 -0.040325 -0.723960 1.260591 4 6 0 0.040325 -1.407243 0.106746 5 1 0 0.013810 2.505526 0.070261 6 1 0 0.168750 1.225723 2.232837 7 1 0 -0.168750 -1.225723 2.232837 8 1 0 -0.013810 -2.505526 0.070261 9 6 0 0.268271 -0.710494 -1.184185 10 1 0 1.380993 -0.684347 -1.370342 11 1 0 -0.194684 -1.282721 -2.031667 12 6 0 -0.268271 0.710494 -1.184185 13 1 0 -1.380993 0.684347 -1.370342 14 1 0 0.194684 1.282721 -2.031667 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848764242 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005752 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157330286E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000905982 -0.001404037 -0.000260212 2 6 0.002809609 -0.000187054 0.000560178 3 6 0.000937333 0.002616831 -0.000718535 4 6 -0.000896835 0.001409968 0.000259825 5 1 -0.000229911 0.000696146 -0.000385854 6 1 -0.001375484 -0.000310146 -0.000096450 7 1 -0.000835764 -0.001123781 0.000189904 8 1 0.000564336 -0.000479282 0.000371721 9 6 -0.001810980 -0.000611731 0.001542172 10 1 -0.000528478 0.000171864 -0.001530257 11 1 0.001010960 0.000418848 -0.000146552 12 6 -0.001385037 -0.001460789 -0.001407100 13 1 0.000033004 -0.000493164 0.001551198 14 1 0.000801267 0.000756325 0.000069962 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809609 RMS 0.001062073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610837 RMS 0.000561809 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04557279D-04 EMin= 2.47155494D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613170 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 3.32D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R2 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R3 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R4 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R5 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R6 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R7 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R8 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R9 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R10 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R11 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R12 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 A1 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A2 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A3 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A4 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A5 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A6 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A7 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A8 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A9 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A10 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A11 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A12 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A13 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A14 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A15 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A16 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A17 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A18 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A21 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A22 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A23 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D2 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D3 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D4 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D5 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D6 1.60876 0.00053 0.04050 0.05742 0.09789 1.70665 D7 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D8 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D9 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D10 0.55149 0.00002 0.03950 0.03569 0.07547 0.62696 D11 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D12 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D13 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D14 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D15 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D16 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D17 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D18 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D19 1.60876 0.00053 0.04050 0.05742 0.09789 1.70665 D20 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D21 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D22 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D23 0.55149 0.00002 0.03950 0.03569 0.07547 0.62696 D24 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D25 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D26 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D27 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D28 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D29 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D30 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D31 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D32 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D33 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.184361 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450214 -2.063461 0.231368 2 6 0 1.042657 -0.863849 0.123937 3 6 0 0.267038 0.309550 -0.224018 4 6 0 -1.073861 0.255449 -0.249740 5 1 0 1.015262 -2.969960 0.489491 6 1 0 2.118502 -0.725297 0.300290 7 1 0 0.819878 1.227151 -0.469203 8 1 0 -1.686294 1.131220 -0.505861 9 6 0 -1.814258 -0.977647 0.116796 10 1 0 -2.144077 -0.874589 1.189668 11 1 0 -2.747669 -1.063163 -0.498912 12 6 0 -0.996712 -2.248776 -0.042725 13 1 0 -1.100460 -2.632990 -1.097274 14 1 0 -1.417228 -3.041240 0.630203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342237 0.000000 3 C 2.423244 1.448973 0.000000 4 C 2.816313 2.423244 1.342237 0.000000 5 H 1.098930 2.137776 3.438622 3.913331 0.000000 6 H 2.139771 1.098972 2.184886 3.384609 2.508276 7 H 3.384609 2.184886 1.098972 2.139771 4.309642 8 H 3.913331 3.438622 2.137776 1.098930 5.010869 9 C 2.513951 2.859189 2.470794 1.484272 3.480573 10 H 3.010333 3.360234 3.035486 2.119963 3.855159 11 H 3.429339 3.846329 3.323909 2.145334 4.332720 12 C 1.484272 2.470794 2.859189 2.513951 2.202589 13 H 2.119963 3.035486 3.360234 3.010333 2.666018 14 H 2.145334 3.323909 3.846329 3.429339 2.437598 6 7 8 9 10 6 H 0.000000 7 H 2.467914 0.000000 8 H 4.309642 2.508276 0.000000 9 C 3.945117 3.484710 2.202589 0.000000 10 H 4.356933 3.994271 2.666018 1.127146 0.000000 11 H 4.942924 4.239554 2.437598 1.121457 1.803105 12 C 3.484710 3.945117 3.480573 1.519735 2.173392 13 H 3.994271 4.356933 3.855159 2.173392 3.067771 14 H 4.239554 4.942924 4.332720 2.163247 2.352805 11 12 13 14 11 H 0.000000 12 C 2.163247 0.000000 13 H 2.352805 1.127146 0.000000 14 H 2.637758 1.121457 1.803105 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033900 1.407748 0.113063 2 6 0 0.033900 0.723693 1.265917 3 6 0 -0.033900 -0.723693 1.265917 4 6 0 0.033900 -1.407748 0.113063 5 1 0 0.010623 2.505412 0.084808 6 1 0 0.149478 1.224870 2.237103 7 1 0 -0.149478 -1.224870 2.237103 8 1 0 -0.010623 -2.505412 0.084808 9 6 0 0.225342 -0.725686 -1.191239 10 1 0 1.321121 -0.779386 -1.449776 11 1 0 -0.322186 -1.278920 -1.998587 12 6 0 -0.225342 0.725686 -1.191239 13 1 0 -1.321121 0.779386 -1.449776 14 1 0 0.322186 1.278920 -1.998587 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598502 2.6819145 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831908725 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 0.008874 Ang= 1.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685695442E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000732929 -0.001081853 -0.000207379 2 6 0.001332472 0.000210716 0.000856162 3 6 0.000682479 0.001095918 -0.000941319 4 6 -0.001271873 -0.000218199 0.000292107 5 1 0.000292113 -0.000444446 0.000005065 6 1 0.000617843 -0.000120631 -0.000141662 7 1 0.000149372 0.000618147 0.000109238 8 1 -0.000286925 0.000447810 -0.000005284 9 6 -0.000529706 -0.000075862 0.000722837 10 1 0.000318581 -0.000174257 -0.000518366 11 1 -0.000268473 0.000091434 -0.000819403 12 6 -0.000327286 -0.000479871 -0.000686618 13 1 0.000001307 0.000381695 0.000504847 14 1 0.000023024 -0.000250600 0.000829776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001332472 RMS 0.000575863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867538 RMS 0.000461381 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81621744D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108614 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 1.70D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R2 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R3 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R4 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R5 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R6 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R7 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R8 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R9 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R10 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R11 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R12 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 A1 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A2 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A3 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A4 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A5 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A6 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A7 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A8 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A9 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A10 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A11 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A12 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A13 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A14 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A15 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A16 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A17 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A18 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A21 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A22 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A23 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D2 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D3 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D4 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D5 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D6 1.70665 -0.00001 0.04737 0.01585 0.06318 1.76983 D7 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D8 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D9 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D10 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D11 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D12 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D13 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D14 0.18890 -0.00026 -0.00810 -0.04194 -0.05001 0.13889 D15 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D16 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D17 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D18 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D19 1.70665 -0.00001 0.04737 0.01585 0.06318 1.76983 D20 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D21 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D22 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D23 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D24 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D25 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D26 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D27 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D28 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D29 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D30 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D31 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D32 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D33 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.136813 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131238D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.454727 -2.063791 0.218143 2 6 0 1.049389 -0.864149 0.111410 3 6 0 0.270243 0.316294 -0.211911 4 6 0 -1.071543 0.260209 -0.236804 5 1 0 1.026141 -2.975241 0.446444 6 1 0 2.131435 -0.733875 0.255910 7 1 0 0.819947 1.244160 -0.425373 8 1 0 -1.684132 1.144958 -0.463364 9 6 0 -1.818147 -0.978180 0.094405 10 1 0 -2.204708 -0.874412 1.146973 11 1 0 -2.718188 -1.064684 -0.571311 12 6 0 -0.997447 -2.251241 -0.020139 13 1 0 -1.122389 -2.686704 -1.051089 14 1 0 -1.402336 -3.010946 0.700726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343188 0.000000 3 C 2.425651 1.450879 0.000000 4 C 2.817348 2.425651 1.343188 0.000000 5 H 1.099716 2.137638 3.440787 3.916023 0.000000 6 H 2.140432 1.099397 2.187634 3.389695 2.506332 7 H 3.389695 2.187634 1.099397 2.140432 4.313458 8 H 3.916023 3.440787 2.137638 1.099716 5.014914 9 C 2.521868 2.869853 2.476059 1.483484 3.493158 10 H 3.057767 3.414915 3.064267 2.118081 3.916964 11 H 3.418895 3.834183 3.311644 2.139784 4.325049 12 C 1.483484 2.476059 2.869853 2.521868 2.199268 13 H 2.118081 3.064267 3.414915 3.057767 2.634775 14 H 2.139784 3.311644 3.834183 3.418895 2.442015 6 7 8 9 10 6 H 0.000000 7 H 2.469163 0.000000 8 H 4.313458 2.506332 0.000000 9 C 3.960425 3.488338 2.199268 0.000000 10 H 4.428982 4.013621 2.634775 1.126098 0.000000 11 H 4.930777 4.227346 2.442015 1.122824 1.803431 12 C 3.488338 3.960425 3.493158 1.518997 2.171472 13 H 4.013621 4.428982 3.916964 2.171472 3.047506 14 H 4.227346 4.930777 4.325049 2.161633 2.325449 11 12 13 14 11 H 0.000000 12 C 2.161633 0.000000 13 H 2.325449 1.126098 0.000000 14 H 2.671606 1.122824 1.803431 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029961 1.408355 0.115491 2 6 0 0.029961 0.724821 1.270197 3 6 0 -0.029961 -0.724821 1.270197 4 6 0 0.029961 -1.408355 0.115491 5 1 0 -0.002551 2.507456 0.090938 6 1 0 0.118534 1.228878 2.243210 7 1 0 -0.118534 -1.228878 2.243210 8 1 0 0.002551 -2.507456 0.090938 9 6 0 0.194585 -0.734149 -1.195642 10 1 0 1.273769 -0.836263 -1.500652 11 1 0 -0.411347 -1.270891 -1.973773 12 6 0 -0.194585 0.734149 -1.195642 13 1 0 -1.273769 0.836263 -1.500652 14 1 0 0.411347 1.270891 -1.973773 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447741 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840393525 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005237 Ang= 0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439219056E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000355778 0.000435361 -0.000596569 2 6 -0.000588785 0.000256635 -0.001021574 3 6 0.000055577 -0.000602404 0.001044109 4 6 0.000576950 0.000169485 0.000557149 5 1 0.000121615 -0.000092628 0.000339600 6 1 0.000086746 0.000026484 0.000254414 7 1 0.000044264 0.000058473 -0.000259951 8 1 -0.000055249 0.000135664 -0.000342404 9 6 -0.000731930 0.000426173 -0.000221359 10 1 0.000123458 -0.000005781 0.000083913 11 1 -0.000140158 0.000050694 -0.000304149 12 6 0.000104474 -0.000833059 0.000247877 13 1 0.000039887 0.000111705 -0.000090816 14 1 0.000007372 -0.000136801 0.000309761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001044109 RMS 0.000392985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818364 RMS 0.000194968 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59533269D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257643 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 2.94D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R2 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R3 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R4 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R5 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R6 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R7 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R8 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R9 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R10 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R11 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R12 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 A1 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A2 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A3 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A4 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A5 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A6 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A7 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A8 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A9 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A10 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A11 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A12 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A13 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A14 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A15 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A16 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A17 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A18 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A21 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A22 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A23 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D2 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D3 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D4 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D5 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D6 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D7 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D8 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D9 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D10 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D11 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D12 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D13 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D14 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D15 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D16 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D17 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D18 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D19 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D20 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D21 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D22 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D23 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D24 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D25 0.49581 -0.00030 -0.01782 -0.01194 -0.02975 0.46606 D26 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D27 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D28 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D29 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D30 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D31 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D32 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D33 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.042334 0.001800 NO RMS Displacement 0.012568 0.001200 NO Predicted change in Energy=-3.006698D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.456567 -2.063834 0.209899 2 6 0 1.051220 -0.864595 0.102887 3 6 0 0.271086 0.318475 -0.203501 4 6 0 -1.070345 0.262222 -0.228689 5 1 0 1.029520 -2.975241 0.436172 6 1 0 2.133954 -0.735758 0.244892 7 1 0 0.819907 1.247651 -0.414460 8 1 0 -1.682150 1.148435 -0.453320 9 6 0 -1.819724 -0.978268 0.087905 10 1 0 -2.223652 -0.876268 1.133902 11 1 0 -2.708507 -1.063622 -0.593713 12 6 0 -0.997781 -2.252393 -0.013559 13 1 0 -1.130999 -2.702716 -1.036854 14 1 0 -1.396105 -3.001689 0.722456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342847 0.000000 3 C 2.425015 1.449875 0.000000 4 C 2.816800 2.425015 1.342847 0.000000 5 H 1.100062 2.136908 3.439908 3.915692 0.000000 6 H 2.139775 1.099580 2.186947 3.389362 2.504325 7 H 3.389362 2.186947 1.099580 2.139775 4.312810 8 H 3.915692 3.439908 2.136908 1.100062 5.014883 9 C 2.524844 2.873233 2.477488 1.483447 3.496768 10 H 3.073706 3.433353 3.072422 2.117293 3.933909 11 H 3.415247 3.828892 3.307633 2.138851 4.322939 12 C 1.483447 2.477488 2.873233 2.524844 2.198799 13 H 2.117293 3.072422 3.433353 3.073706 2.629053 14 H 2.138851 3.307633 3.828892 3.415247 2.442605 6 7 8 9 10 6 H 0.000000 7 H 2.468881 0.000000 8 H 4.312810 2.504325 0.000000 9 C 3.964218 3.489232 2.198799 0.000000 10 H 4.449585 4.021406 2.629053 1.125909 0.000000 11 H 4.925463 4.221827 2.442605 1.123310 1.804118 12 C 3.489232 3.964218 3.496768 1.519632 2.170978 13 H 4.021406 4.449585 3.933909 2.170978 3.040063 14 H 4.221827 4.925463 4.322939 2.162485 2.317657 11 12 13 14 11 H 0.000000 12 C 2.162485 0.000000 13 H 2.317657 1.125909 0.000000 14 H 2.685294 1.123310 1.804118 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027094 1.408139 0.116788 2 6 0 0.027094 0.724431 1.271276 3 6 0 -0.027094 -0.724431 1.271276 4 6 0 0.027094 -1.408139 0.116788 5 1 0 0.006892 2.507432 0.093620 6 1 0 0.116902 1.228893 2.244174 7 1 0 -0.116902 -1.228893 2.244174 8 1 0 -0.006892 -2.507432 0.093620 9 6 0 0.182483 -0.737577 -1.197297 10 1 0 1.255213 -0.857284 -1.517597 11 1 0 -0.443861 -1.267158 -1.964800 12 6 0 -0.182483 0.737577 -1.197297 13 1 0 -1.255213 0.857284 -1.517597 14 1 0 0.443861 1.267158 -1.964800 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623857709 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002889 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188403E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000089860 -0.000005152 -0.000013546 2 6 -0.000145583 0.000191674 0.000242921 3 6 0.000101211 -0.000220448 -0.000241046 4 6 0.000032606 0.000084567 0.000008370 5 1 0.000055683 -0.000054810 -0.000029979 6 1 0.000091394 -0.000019866 -0.000086001 7 1 0.000024118 0.000094772 0.000081119 8 1 -0.000025580 0.000074330 0.000028707 9 6 -0.000418621 0.000306745 -0.000074799 10 1 -0.000027823 0.000009618 0.000147879 11 1 0.000050924 0.000047308 -0.000087312 12 6 0.000114121 -0.000504204 0.000087668 13 1 -0.000011319 -0.000035001 -0.000146225 14 1 0.000069011 0.000030466 0.000082243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000504204 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553104 RMS 0.000084410 Search for a local minimum. Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33048891D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912381 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 4.54D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R2 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R3 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R4 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R5 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R6 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R7 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R8 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R9 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R10 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R11 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R12 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 A1 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A2 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A3 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A4 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A5 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A6 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A7 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A8 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A9 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A10 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A11 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A12 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A13 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A14 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A15 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A16 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A17 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A18 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A21 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A22 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A23 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D2 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D3 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D4 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D5 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D6 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D7 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D8 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D9 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D10 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D11 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D12 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D13 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D14 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D15 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D16 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D17 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D18 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D19 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D20 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D21 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D22 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D23 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D24 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D25 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D26 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D27 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D28 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D29 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D30 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D31 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D32 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D33 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029727 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080169D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457645 -2.063922 0.206655 2 6 0 1.051956 -0.864572 0.100018 3 6 0 0.271577 0.319248 -0.200683 4 6 0 -1.069795 0.263366 -0.225513 5 1 0 1.032355 -2.975921 0.426842 6 1 0 2.135887 -0.737195 0.234713 7 1 0 0.819987 1.250394 -0.404366 8 1 0 -1.681064 1.151658 -0.444155 9 6 0 -1.821006 -0.978123 0.082981 10 1 0 -2.237326 -0.875958 1.124230 11 1 0 -2.701622 -1.063246 -0.609444 12 6 0 -0.997877 -2.253432 -0.008576 13 1 0 -1.135695 -2.714938 -1.026406 14 1 0 -1.392030 -2.994958 0.737724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342764 0.000000 3 C 2.424880 1.449429 0.000000 4 C 2.817110 2.424880 1.342764 0.000000 5 H 1.100235 2.136584 3.439580 3.916323 0.000000 6 H 2.139506 1.099670 2.186617 3.389591 2.503316 7 H 3.389591 2.186617 1.099670 2.139506 4.312510 8 H 3.916323 3.439580 2.136584 1.100235 5.015794 9 C 2.527154 2.875256 2.478415 1.483503 3.500159 10 H 3.084813 3.445071 3.078718 2.117308 3.948039 11 H 3.412966 3.825200 3.304283 2.137794 4.321436 12 C 1.483503 2.478415 2.875256 2.527154 2.198505 13 H 2.117308 3.078718 3.445071 3.084813 2.623068 14 H 2.137794 3.304283 3.825200 3.412966 2.444311 6 7 8 9 10 6 H 0.000000 7 H 2.467899 0.000000 8 H 4.312510 2.503316 0.000000 9 C 3.967124 3.489791 2.198505 0.000000 10 H 4.464917 4.025561 2.623068 1.126038 0.000000 11 H 4.921423 4.218615 2.444311 1.123469 1.804515 12 C 3.489791 3.967124 3.500159 1.520637 2.171846 13 H 4.025561 4.464917 3.948039 2.171846 3.036557 14 H 4.218615 4.921423 4.321436 2.163408 2.313887 11 12 13 14 11 H 0.000000 12 C 2.163408 0.000000 13 H 2.313887 1.126038 0.000000 14 H 2.694700 1.123469 1.804515 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026314 1.408309 0.117558 2 6 0 0.026314 0.724236 1.271808 3 6 0 -0.026314 -0.724236 1.271808 4 6 0 0.026314 -1.408309 0.117558 5 1 0 0.004640 2.507893 0.095758 6 1 0 0.110063 1.229031 2.245174 7 1 0 -0.110063 -1.229031 2.245174 8 1 0 -0.004640 -2.507893 0.095758 9 6 0 0.175615 -0.739759 -1.198319 10 1 0 1.244145 -0.870214 -1.528751 11 1 0 -0.463380 -1.265161 -1.958465 12 6 0 -0.175615 0.739759 -1.198319 13 1 0 -1.244145 0.870214 -1.528751 14 1 0 0.463380 1.265161 -1.958465 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749515 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001204 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541005E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000072699 -0.000086686 -0.000030843 2 6 0.000070336 -0.000054672 -0.000079788 3 6 -0.000016543 0.000089555 0.000077515 4 6 -0.000106741 -0.000029676 0.000038426 5 1 -0.000015034 -0.000002946 0.000011955 6 1 0.000046249 0.000001004 0.000032669 7 1 0.000017760 0.000040503 -0.000035374 8 1 -0.000009503 -0.000012966 -0.000010918 9 6 0.000003355 -0.000038513 -0.000137769 10 1 0.000025184 -0.000034547 0.000021239 11 1 0.000086129 -0.000016162 0.000010673 12 6 -0.000025568 0.000024108 0.000138708 13 1 -0.000022535 0.000036265 -0.000021351 14 1 0.000019611 0.000084732 -0.000015142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138708 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148886 RMS 0.000038762 Search for a local minimum. Step number 8 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54797754D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334695 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 1.26D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R2 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R3 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R4 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R5 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R6 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R7 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R8 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R9 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R10 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R11 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R12 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 A1 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A2 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A3 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A4 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A5 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A6 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A7 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A8 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A9 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A10 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A11 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A12 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A13 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A14 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A15 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A16 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A17 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A18 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A21 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A22 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A23 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D2 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D3 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D4 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D5 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D6 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D7 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D8 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D9 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D10 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D11 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D12 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D13 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D14 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D15 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D16 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D17 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D18 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D19 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D20 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D21 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D22 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D23 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D24 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D25 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D26 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D27 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D28 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D29 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D30 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D31 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D32 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D33 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011046 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768300D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457971 -2.063996 0.205157 2 6 0 1.052476 -0.864709 0.098392 3 6 0 0.271760 0.319840 -0.199087 4 6 0 -1.069641 0.263751 -0.224036 5 1 0 1.032911 -2.976319 0.423588 6 1 0 2.136741 -0.737842 0.231425 7 1 0 0.819939 1.251563 -0.401112 8 1 0 -1.681008 1.152453 -0.440927 9 6 0 -1.821151 -0.978188 0.081143 10 1 0 -2.242078 -0.876391 1.120591 11 1 0 -2.698557 -1.063512 -0.615289 12 6 0 -0.997885 -2.253467 -0.006732 13 1 0 -1.137805 -2.718955 -1.022477 14 1 0 -1.390681 -2.991830 0.743383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342805 0.000000 3 C 2.425029 1.449541 0.000000 4 C 2.817129 2.425029 1.342805 0.000000 5 H 1.100274 2.136594 3.439730 3.916402 0.000000 6 H 2.139543 1.099738 2.186821 3.389915 2.503227 7 H 3.389915 2.186821 1.099738 2.139543 4.312827 8 H 3.916402 3.439730 2.136594 1.100274 5.015925 9 C 2.527599 2.875919 2.478645 1.483345 3.500781 10 H 3.088477 3.449510 3.080893 2.117205 3.952350 11 H 3.411418 3.823495 3.302979 2.137305 4.319949 12 C 1.483345 2.478645 2.875919 2.527599 2.198142 13 H 2.117205 3.080893 3.449510 3.088477 2.620944 14 H 2.137305 3.302979 3.823495 3.411418 2.444649 6 7 8 9 10 6 H 0.000000 7 H 2.468158 0.000000 8 H 4.312827 2.503227 0.000000 9 C 3.968030 3.489945 2.198142 0.000000 10 H 4.470332 4.027372 2.620944 1.126053 0.000000 11 H 4.919664 4.217258 2.444649 1.123450 1.804624 12 C 3.489945 3.968030 3.500781 1.520469 2.171453 13 H 4.027372 4.470332 3.952350 2.171453 3.034337 14 H 4.217258 4.919664 4.319949 2.163012 2.311329 11 12 13 14 11 H 0.000000 12 C 2.163012 0.000000 13 H 2.311329 1.126053 0.000000 14 H 2.697210 1.123450 1.804624 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025732 1.408329 0.117705 2 6 0 0.025732 0.724314 1.272087 3 6 0 -0.025732 -0.724314 1.272087 4 6 0 0.025732 -1.408329 0.117705 5 1 0 0.005057 2.507958 0.095984 6 1 0 0.108489 1.229301 2.245515 7 1 0 -0.108489 -1.229301 2.245515 8 1 0 -0.005057 -2.507958 0.095984 9 6 0 0.172706 -0.740357 -1.198549 10 1 0 1.239500 -0.874894 -1.532983 11 1 0 -0.471249 -1.263590 -1.955972 12 6 0 -0.172706 0.740357 -1.198549 13 1 0 -1.239500 0.874894 -1.532983 14 1 0 0.471249 1.263590 -1.955972 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076743 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000584 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114657996E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000047028 0.000004644 -0.000022605 2 6 -0.000022003 0.000005573 0.000004591 3 6 -0.000004128 -0.000022518 -0.000003487 4 6 0.000024680 0.000041856 0.000019574 5 1 -0.000003831 0.000009170 -0.000001491 6 1 -0.000003884 0.000001726 -0.000000596 7 1 0.000000032 -0.000004224 0.000000758 8 1 0.000006894 -0.000007183 0.000001361 9 6 -0.000058671 0.000004888 -0.000067864 10 1 0.000001172 -0.000004373 0.000013780 11 1 0.000021881 0.000002505 0.000011295 12 6 -0.000015341 -0.000052882 0.000070992 13 1 -0.000004331 0.000002325 -0.000013646 14 1 0.000010500 0.000018494 -0.000012663 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070992 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030539 RMS 0.000009653 Search for a local minimum. Step number 9 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35684 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74679025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03908 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224186 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 5.34D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R2 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R3 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R4 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R5 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R6 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R7 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R8 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R9 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R10 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R11 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R12 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 A1 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A2 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A3 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A4 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A5 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A6 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A7 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A8 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A9 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A10 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A11 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A12 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A13 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A14 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A15 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A16 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A17 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A18 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A21 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A22 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A23 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D2 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D3 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D4 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D5 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D6 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D7 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D8 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D9 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D10 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D11 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D12 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D13 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D14 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D15 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D16 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D17 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D18 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D19 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D20 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D21 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D22 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D23 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D24 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D25 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D26 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D27 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D28 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D29 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D30 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D31 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D32 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D33 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007294 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458251 -2.064023 0.204167 2 6 0 1.052713 -0.864737 0.097489 3 6 0 0.271885 0.320102 -0.198199 4 6 0 -1.069493 0.264056 -0.223064 5 1 0 1.033498 -2.976472 0.421305 6 1 0 2.137182 -0.738148 0.229167 7 1 0 0.819974 1.252177 -0.398875 8 1 0 -1.680773 1.153139 -0.438679 9 6 0 -1.821377 -0.978208 0.079866 10 1 0 -2.245366 -0.876537 1.118094 11 1 0 -2.696711 -1.063562 -0.619149 12 6 0 -0.997920 -2.253615 -0.005444 13 1 0 -1.139124 -2.721797 -1.019785 14 1 0 -1.389747 -2.989976 0.747125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342778 0.000000 3 C 2.425011 1.449471 0.000000 4 C 2.817175 2.425011 1.342778 0.000000 5 H 1.100283 2.136505 3.439657 3.916478 0.000000 6 H 2.139481 1.099744 2.186748 3.389939 2.503024 7 H 3.389939 2.186748 1.099744 2.139481 4.312744 8 H 3.916478 3.439657 2.136505 1.100283 5.016027 9 C 2.528072 2.876382 2.478845 1.483346 3.501421 10 H 3.091105 3.452405 3.082389 2.117152 3.955527 11 H 3.410653 3.822470 3.302163 2.137122 4.319286 12 C 1.483346 2.478845 2.876382 2.528072 2.198021 13 H 2.117152 3.082389 3.452405 3.091105 2.619521 14 H 2.137122 3.302163 3.822470 3.410653 2.445089 6 7 8 9 10 6 H 0.000000 7 H 2.467968 0.000000 8 H 4.312744 2.503024 0.000000 9 C 3.968640 3.490064 2.198021 0.000000 10 H 4.473932 4.028515 2.619521 1.126064 0.000000 11 H 4.918541 4.216425 2.445089 1.123440 1.804634 12 C 3.490064 3.968640 3.501421 1.520533 2.171360 13 H 4.028515 4.473932 3.955527 2.171360 3.033032 14 H 4.216425 4.918541 4.319286 2.163042 2.310050 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.310050 1.126064 0.000000 14 H 2.699247 1.123440 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 6 0 0.025470 0.724288 1.272231 3 6 0 -0.025470 -0.724288 1.272231 4 6 0 0.025470 -1.408357 0.117889 5 1 0 0.004988 2.508008 0.096402 6 1 0 0.107287 1.229311 2.245727 7 1 0 -0.107287 -1.229311 2.245727 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 -1.236442 0.878085 -1.535802 14 1 0 0.476304 1.262782 -1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234762 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\diels Alder\2\cyclo.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000358 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874281E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002598 -0.000005168 0.000004771 2 6 0.000001580 -0.000010905 -0.000004109 3 6 -0.000009058 0.000006056 0.000004425 4 6 -0.000003941 0.000004297 -0.000004715 5 1 -0.000003947 0.000002656 -0.000003004 6 1 -0.000001944 0.000001681 0.000000969 7 1 0.000000686 -0.000002497 -0.000000916 8 1 0.000000997 -0.000004568 0.000003129 9 6 -0.000000255 0.000006346 -0.000013712 10 1 -0.000006276 0.000002863 0.000006257 11 1 0.000007604 0.000003374 0.000006719 12 6 0.000006498 -0.000002298 0.000013448 13 1 -0.000000310 -0.000007134 -0.000005979 14 1 0.000005766 0.000005296 -0.000007284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013712 RMS 0.000005619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 10 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27920 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76541251D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 7.08D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R2 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R3 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R4 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R5 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R6 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R7 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R8 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R9 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R10 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R11 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R12 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 A1 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A2 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A3 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A4 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A5 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A6 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A7 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A8 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A9 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A10 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A11 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A12 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A13 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A14 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A15 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A16 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A17 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A18 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A21 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A22 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A23 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D2 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D3 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D4 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D5 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D6 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D7 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D8 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D9 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D10 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D11 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D12 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D13 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D14 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D15 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D16 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D17 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D18 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D19 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D20 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D21 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D22 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D23 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D24 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D25 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D26 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D27 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D28 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D29 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D30 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D31 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D32 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D33 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001224 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451820D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.1003 -DE/DX = 0.0 ! ! R3 R(1,12) 1.4833 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4495 -DE/DX = 0.0 ! ! R5 R(2,6) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3428 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0997 -DE/DX = 0.0 ! ! R8 R(4,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(4,9) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1261 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1234 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.6608 -DE/DX = 0.0 ! ! A2 A(2,1,12) 122.5156 -DE/DX = 0.0 ! ! A3 A(5,1,12) 115.7937 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5171 -DE/DX = 0.0 ! ! A5 A(1,2,6) 121.9957 -DE/DX = 0.0 ! ! A6 A(3,2,6) 117.4872 -DE/DX = 0.0 ! ! A7 A(2,3,4) 120.5171 -DE/DX = 0.0 ! ! A8 A(2,3,7) 117.4872 -DE/DX = 0.0 ! ! A9 A(4,3,7) 121.9957 -DE/DX = 0.0 ! ! A10 A(3,4,8) 121.6608 -DE/DX = 0.0 ! ! A11 A(3,4,9) 122.5156 -DE/DX = 0.0 ! ! A12 A(8,4,9) 115.7937 -DE/DX = 0.0 ! ! A13 A(4,9,10) 107.6697 -DE/DX = 0.0 ! ! A14 A(4,9,11) 109.3598 -DE/DX = 0.0 ! ! A15 A(4,9,12) 114.6138 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6883 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3521 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8639 -DE/DX = 0.0 ! ! A19 A(1,12,9) 114.6138 -DE/DX = 0.0 ! ! A20 A(1,12,13) 107.6697 -DE/DX = 0.0 ! ! A21 A(1,12,14) 109.3598 -DE/DX = 0.0 ! ! A22 A(9,12,13) 109.3521 -DE/DX = 0.0 ! ! A23 A(9,12,14) 108.8639 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.5841 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.4656 -DE/DX = 0.0 ! ! D3 D(12,1,2,3) 1.6591 -DE/DX = 0.0 ! ! D4 D(12,1,2,6) -178.3906 -DE/DX = 0.0 ! ! D5 D(2,1,12,9) -18.0674 -DE/DX = 0.0 ! ! D6 D(2,1,12,13) 103.8353 -DE/DX = 0.0 ! ! D7 D(2,1,12,14) -140.6097 -DE/DX = 0.0 ! ! D8 D(5,1,12,9) 163.8941 -DE/DX = 0.0 ! ! D9 D(5,1,12,13) -74.2032 -DE/DX = 0.0 ! ! D10 D(5,1,12,14) 41.3519 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 7.4298 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -172.5227 -DE/DX = 0.0 ! ! D13 D(6,2,3,4) -172.5227 -DE/DX = 0.0 ! ! D14 D(6,2,3,7) 7.5248 -DE/DX = 0.0 ! ! D15 D(2,3,4,8) 179.5841 -DE/DX = 0.0 ! ! D16 D(2,3,4,9) 1.6591 -DE/DX = 0.0 ! ! D17 D(7,3,4,8) -0.4656 -DE/DX = 0.0 ! ! D18 D(7,3,4,9) -178.3906 -DE/DX = 0.0 ! ! D19 D(3,4,9,10) 103.8353 -DE/DX = 0.0 ! ! D20 D(3,4,9,11) -140.6097 -DE/DX = 0.0 ! ! D21 D(3,4,9,12) -18.0674 -DE/DX = 0.0 ! ! D22 D(8,4,9,10) -74.2032 -DE/DX = 0.0 ! ! D23 D(8,4,9,11) 41.3519 -DE/DX = 0.0 ! ! D24 D(8,4,9,12) 163.8941 -DE/DX = 0.0 ! ! D25 D(4,9,12,1) 24.9734 -DE/DX = 0.0 ! ! D26 D(4,9,12,13) -96.0081 -DE/DX = 0.0 ! ! D27 D(4,9,12,14) 147.7835 -DE/DX = 0.0 ! ! D28 D(10,9,12,1) -96.0081 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 143.0105 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 26.8021 -DE/DX = 0.0 ! ! D31 D(11,9,12,1) 147.7835 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) 26.8021 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) -89.4063 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.458251 -2.064023 0.204167 2 6 0 1.052713 -0.864737 0.097489 3 6 0 0.271885 0.320102 -0.198199 4 6 0 -1.069493 0.264056 -0.223064 5 1 0 1.033498 -2.976472 0.421305 6 1 0 2.137182 -0.738148 0.229167 7 1 0 0.819974 1.252177 -0.398875 8 1 0 -1.680773 1.153139 -0.438679 9 6 0 -1.821377 -0.978208 0.079866 10 1 0 -2.245366 -0.876537 1.118094 11 1 0 -2.696711 -1.063562 -0.619149 12 6 0 -0.997920 -2.253615 -0.005444 13 1 0 -1.139124 -2.721797 -1.019785 14 1 0 -1.389747 -2.989976 0.747125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342778 0.000000 3 C 2.425011 1.449471 0.000000 4 C 2.817175 2.425011 1.342778 0.000000 5 H 1.100283 2.136505 3.439657 3.916478 0.000000 6 H 2.139481 1.099744 2.186748 3.389939 2.503024 7 H 3.389939 2.186748 1.099744 2.139481 4.312744 8 H 3.916478 3.439657 2.136505 1.100283 5.016027 9 C 2.528072 2.876382 2.478845 1.483346 3.501421 10 H 3.091105 3.452405 3.082389 2.117152 3.955527 11 H 3.410653 3.822470 3.302163 2.137122 4.319286 12 C 1.483346 2.478845 2.876382 2.528072 2.198021 13 H 2.117152 3.082389 3.452405 3.091105 2.619521 14 H 2.137122 3.302163 3.822470 3.410653 2.445089 6 7 8 9 10 6 H 0.000000 7 H 2.467968 0.000000 8 H 4.312744 2.503024 0.000000 9 C 3.968640 3.490064 2.198021 0.000000 10 H 4.473932 4.028515 2.619521 1.126064 0.000000 11 H 4.918541 4.216425 2.445089 1.123440 1.804634 12 C 3.490064 3.968640 3.501421 1.520533 2.171360 13 H 4.028515 4.473932 3.955527 2.171360 3.033032 14 H 4.216425 4.918541 4.319286 2.163042 2.310050 11 12 13 14 11 H 0.000000 12 C 2.163042 0.000000 13 H 2.310050 1.126064 0.000000 14 H 2.699247 1.123440 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 6 0 0.025470 0.724288 1.272231 3 6 0 -0.025470 -0.724288 1.272231 4 6 0 0.025470 -1.408357 0.117889 5 1 0 0.004988 2.508008 0.096402 6 1 0 0.107287 1.229311 2.245727 7 1 0 -0.107287 -1.229311 2.245727 8 1 0 -0.004988 -2.508008 0.096402 9 6 0 0.170798 -0.740833 -1.198776 10 1 0 1.236442 -0.878085 -1.535802 11 1 0 -0.476304 -1.262782 -1.954385 12 6 0 -0.170798 0.740833 -1.198776 13 1 0 -1.236442 0.878085 -1.535802 14 1 0 0.476304 1.262782 -1.954385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154915 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872727 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 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 H 0.872727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912179 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129151 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 H 0.000000 0.000000 6 H 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.912179 0.000000 14 H 0.000000 0.913747 Mulliken charges: 1 1 C -0.154915 2 C -0.140047 3 C -0.140047 4 C -0.154915 5 H 0.122766 6 H 0.127273 7 H 0.127273 8 H 0.122766 9 C -0.129151 10 H 0.087821 11 H 0.086253 12 C -0.129151 13 H 0.087821 14 H 0.086253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 2 C -0.012773 3 C -0.012773 4 C -0.032150 9 C 0.044923 12 C 0.044923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234762D+02 E-N=-2.214851797362D+02 KE=-2.018625443026D+01 Symmetry A KE=-1.162023761363D+01 Symmetry B KE=-8.566016816626D+00 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RAM1|ZDO|C6H8|DSB113|09-Mar-2016|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||Title Card Requ ired||0,1|C,0.4582509457,-2.0640227731,0.2041673736|C,1.0527125157,-0. 8647365445,0.0974886545|C,0.2718846312,0.3201016285,-0.1981992441|C,-1 .0694926325,0.2640556565,-0.2230638939|H,1.0334984718,-2.9764717956,0. 4213053758|H,2.1371817158,-0.7381476627,0.2291673906|H,0.8199742045,1. 2521771158,-0.3988745693|H,-1.6807728059,1.1531386107,-0.4386790537|C, -1.8213766789,-0.9782082405,0.0798663874|H,-2.2453664614,-0.8765367251 ,1.1180939444|H,-2.6967105796,-1.0635616848,-0.6191490781|C,-0.9979199 824,-2.2536149075,-0.0054442081|H,-1.1391242495,-2.7217974557,-1.01978 50529|H,-1.3897469405,-2.9899764747,0.7471250887||Version=EM64W-G09Rev D.01|State=1-A|HF=0.0277113|RMSD=3.353e-009|RMSF=5.619e-006|Dipole=-0. 1422878,-0.0922693,0.0060135|PG=C02 [X(C6H8)]||@ ... THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 09 22:55:58 2016.